Consumer Product Category Database

Science.gov (United States)

The Chemical and Product Categories database (CPCat) catalogs the use of over 40,000 chemicals and their presence in different consumer products. The chemical use information is compiled from multiple sources while product information is gathered from publicly available Material Safety Data Sheets (MSDS). EPA researchers are evaluating the possibility of expanding the database with additional product and use information.

Freely Accessible Chemical Database Resources of Compounds for in Silico Drug Discovery.

Science.gov (United States)

Yang, JingFang; Wang, Di; Jia, Chenyang; Wang, Mengyao; Hao, GeFei; Yang, GuangFu

2018-05-07

In silico drug discovery has been proved to be a solidly established key component in early drug discovery. However, this task is hampered by the limitation of quantity and quality of compound databases for screening. In order to overcome these obstacles, freely accessible database resources of compounds have bloomed in recent years. Nevertheless, how to choose appropriate tools to treat these freely accessible databases are crucial. To the best of our knowledge, this is the first systematic review on this issue. The existed advantages and drawbacks of chemical databases were analyzed and summarized based on the collected six categories of freely accessible chemical databases from literature in this review. Suggestions on how and in which conditions the usage of these databases could be reasonable were provided. Tools and procedures for building 3D structure chemical libraries were also introduced. In this review, we described the freely accessible chemical database resources for in silico drug discovery. In particular, the chemical information for building chemical database appears as attractive resources for drug design to alleviate experimental pressure. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Influencing Database Use in Public Libraries.

Science.gov (United States)

Tenopir, Carol

1999-01-01

Discusses results of a survey of factors influencing database use in public libraries. Highlights the importance of content; ease of use; and importance of instruction. Tabulates importance indications for number and location of workstations, library hours, availability of remote login, usefulness and quality of content, lack of other databases,…

Ambiguity of non-systematic chemical identifiers within and between small-molecule databases.

Science.gov (United States)

Akhondi, Saber A; Muresan, Sorel; Williams, Antony J; Kors, Jan A

2015-01-01

A wide range of chemical compound databases are currently available for pharmaceutical research. To retrieve compound information, including structures, researchers can query these chemical databases using non-systematic identifiers. These are source-dependent identifiers (e.g., brand names, generic names), which are usually assigned to the compound at the point of registration. The correctness of non-systematic identifiers (i.e., whether an identifier matches the associated structure) can only be assessed manually, which is cumbersome, but it is possible to automatically check their ambiguity (i.e., whether an identifier matches more than one structure). In this study we have quantified the ambiguity of non-systematic identifiers within and between eight widely used chemical databases. We also studied the effect of chemical structure standardization on reducing the ambiguity of non-systematic identifiers. The ambiguity of non-systematic identifiers within databases varied from 0.1 to 15.2 % (median 2.5 %). Standardization reduced the ambiguity only to a small extent for most databases. A wide range of ambiguity existed for non-systematic identifiers that are shared between databases (17.7-60.2 %, median of 40.3 %). Removing stereochemistry information provided the largest reduction in ambiguity across databases (median reduction 13.7 percentage points). Ambiguity of non-systematic identifiers within chemical databases is generally low, but ambiguity of non-systematic identifiers that are shared between databases, is high. Chemical structure standardization reduces the ambiguity to a limited extent. Our findings can help to improve database integration, curation, and maintenance.

An approach in building a chemical compound search engine in oracle database.

Science.gov (United States)

Wang, H; Volarath, P; Harrison, R

2005-01-01

A searching or identifying of chemical compounds is an important process in drug design and in chemistry research. An efficient search engine involves a close coupling of the search algorithm and database implementation. The database must process chemical structures, which demands the approaches to represent, store, and retrieve structures in a database system. In this paper, a general database framework for working as a chemical compound search engine in Oracle database is described. The framework is devoted to eliminate data type constrains for potential search algorithms, which is a crucial step toward building a domain specific query language on top of SQL. A search engine implementation based on the database framework is also demonstrated. The convenience of the implementation emphasizes the efficiency and simplicity of the framework.

Managing expectations: assessment of chemistry databases generated by automated extraction of chemical structures from patents.

Science.gov (United States)

Senger, Stefan; Bartek, Luca; Papadatos, George; Gaulton, Anna

2015-12-01

First public disclosure of new chemical entities often takes place in patents, which makes them an important source of information. However, with an ever increasing number of patent applications, manual processing and curation on such a large scale becomes even more challenging. An alternative approach better suited for this large corpus of documents is the automated extraction of chemical structures. A number of patent chemistry databases generated by using the latter approach are now available but little is known that can help to manage expectations when using them. This study aims to address this by comparing two such freely available sources, SureChEMBL and IBM SIIP (IBM Strategic Intellectual Property Insight Platform), with manually curated commercial databases. When looking at the percentage of chemical structures successfully extracted from a set of patents, using SciFinder as our reference, 59 and 51 % were also found in our comparison in SureChEMBL and IBM SIIP, respectively. When performing this comparison with compounds as starting point, i.e. establishing if for a list of compounds the databases provide the links between chemical structures and patents they appear in, we obtained similar results. SureChEMBL and IBM SIIP found 62 and 59 %, respectively, of the compound-patent pairs obtained from Reaxys. In our comparison of automatically generated vs. manually curated patent chemistry databases, the former successfully provided approximately 60 % of links between chemical structure and patents. It needs to be stressed that only a very limited number of patents and compound-patent pairs were used for our comparison. Nevertheless, our results will hopefully help to manage expectations of users of patent chemistry databases of this type and provide a useful framework for more studies like ours as well as guide future developments of the workflows used for the automated extraction of chemical structures from patents. The challenges we have encountered

Awareness and use of electronic databases by public library users ...

African Journals Online (AJOL)

The study investigated awareness, access and use of electronic database by public library users in Ibadan Oyo State in Nigeria. The purpose of this study was to determine awareness of public library users' electronic databases, find out what these users used electronic databases to do and to identify problems associated ...

Analysis of commercial and public bioactivity databases.

Science.gov (United States)

Tiikkainen, Pekka; Franke, Lutz

2012-02-27

Activity data for small molecules are invaluable in chemoinformatics. Various bioactivity databases exist containing detailed information of target proteins and quantitative binding data for small molecules extracted from journals and patents. In the current work, we have merged several public and commercial bioactivity databases into one bioactivity metabase. The molecular presentation, target information, and activity data of the vendor databases were standardized. The main motivation of the work was to create a single relational database which allows fast and simple data retrieval by in-house scientists. Second, we wanted to know the amount of overlap between databases by commercial and public vendors to see whether the former contain data complementing the latter. Third, we quantified the degree of inconsistency between data sources by comparing data points derived from the same scientific article cited by more than one vendor. We found that each data source contains unique data which is due to different scientific articles cited by the vendors. When comparing data derived from the same article we found that inconsistencies between the vendors are common. In conclusion, using databases of different vendors is still useful since the data overlap is not complete. It should be noted that this can be partially explained by the inconsistencies and errors in the source data.

Identification of environmentally relevant chemicals in bibliographic databases: a comparative analysis

DEFF Research Database (Denmark)

Ellegaard, Ole; Wallin, Johan Albert

2013-01-01

takes as its starting point environmentally important chemicals and the retrieval of selectively chosen substances in the four databases: SciFinder, Web of Science (WoS), Scopus and Google Scholar. The way chemical data are stored in the databases plays a major role in the recovery process...

Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM

Directory of Open Access Journals (Sweden)

Oprisiu Ioana

2013-01-01

Full Text Available Abstract The Online Chemical Modeling Environment (OCHEM, http://ochem.eu is a web-based platform that provides tools for automation of typical steps necessary to create a predictive QSAR/QSPR model. The platform consists of two major subsystems: a database of experimental measurements and a modeling framework. So far, OCHEM has been limited to the processing of individual compounds. In this work, we extended OCHEM with a new ability to store and model properties of binary non-additive mixtures. The developed system is publicly accessible, meaning that any user on the Web can store new data for binary mixtures and develop models to predict their non-additive properties. The database already contains almost 10,000 data points for the density, bubble point, and azeotropic behavior of binary mixtures. For these data, we developed models for both qualitative (azeotrope/zeotrope and quantitative endpoints (density and bubble points using different learning methods and specially developed descriptors for mixtures. The prediction performance of the models was similar to or more accurate than results reported in previous studies. Thus, we have developed and made publicly available a powerful system for modeling mixtures of chemical compounds on the Web.

Development of a Consumer Product Ingredient Database for ...

Science.gov (United States)

Consumer products are a primary source of chemical exposures, yet little structured information is available on the chemical ingredients of these products and the concentrations at which ingredients are present. To address this data gap, we created a database of chemicals in consumer products using product Material Safety Data Sheets (MSDSs) publicly provided by a large retailer. The resulting database represents 1797 unique chemicals mapped to 8921 consumer products and a hierarchy of 353 consumer product “use categories” within a total of 15 top-level categories. We examine the utility of this database and discuss ways in which it will support (i) exposure screening and prioritization, (ii) generic or framework formulations for several indoor/consumer product exposure modeling initiatives, (iii) candidate chemical selection for monitoring near field exposure from proximal sources, and (iv) as activity tracers or ubiquitous exposure sources using “chemical space” map analyses. Chemicals present at high concentrations and across multiple consumer products and use categories that hold high exposure potential are identified. Our database is publicly available to serve regulators, retailers, manufacturers, and the public for predictive screening of chemicals in new and existing consumer products on the basis of exposure and risk. The National Exposure Research Laboratory’s (NERL’s) Human Exposure and Atmospheric Sciences Division (HEASD) conducts resear

Current Challenges in Development of a Database of Three-Dimensional Chemical Structures

Science.gov (United States)

Maeda, Miki H.

2015-01-01

We are developing a database named 3DMET, a three-dimensional structure database of natural metabolites. There are two major impediments to the creation of 3D chemical structures from a set of planar structure drawings: the limited accuracy of computer programs and insufficient human resources for manual curation. We have tested some 2D–3D converters to convert 2D structure files from external databases. These automatic conversion processes yielded an excessive number of improper conversions. To ascertain the quality of the conversions, we compared IUPAC Chemical Identifier and canonical SMILES notations before and after conversion. Structures whose notations correspond to each other were regarded as a correct conversion in our present work. We found that chiral inversion is the most serious factor during the improper conversion. In the current stage of our database construction, published books or articles have been resources for additions to our database. Chemicals are usually drawn as pictures on the paper. To save human resources, an optical structure reader was introduced. The program was quite useful but some particular errors were observed during our operation. We hope our trials for producing correct 3D structures will help other developers of chemical programs and curators of chemical databases. PMID:26075200

Documentation for the U.S. Geological Survey Public-Supply Database (PSDB): A database of permitted public-supply wells, surface-water intakes, and systems in the United States

Science.gov (United States)

Price, Curtis V.; Maupin, Molly A.

2014-01-01

The U.S. Geological Survey (USGS) has developed a database containing information about wells, surface-water intakes, and distribution systems that are part of public water systems across the United States, its territories, and possessions. Programs of the USGS such as the National Water Census, the National Water Use Information Program, and the National Water-Quality Assessment Program all require a complete and current inventory of public water systems, the sources of water used by those systems, and the size of populations served by the systems across the Nation. Although the U.S. Environmental Protection Agency’s Safe Drinking Water Information System (SDWIS) database already exists as the primary national Federal database for information on public water systems, the Public-Supply Database (PSDB) was developed to add value to SDWIS data with enhanced location and ancillary information, and to provide links to other databases, including the USGS’s National Water Information System (NWIS) database.

Chemical Data Reporting: Factors to Consider When Using the Database

Science.gov (United States)

The 2012 Chemical Data Reporting (CDR) database provides non-confidential information on the manufacture, import, processing, and use of chemicals in commerce at national and regional levels. This fact sheet highlights factors to consider.

DRES Database of Methods for the Analysis of Chemical Warfare Agents

National Research Council Canada - National Science Library

D'Agostino, Paul

1997-01-01

.... Update of the database continues as an ongoing effort and the DRES Database of Methods for the Analysis of Chemical Warfare Agents is available panel in hardcopy form or as a softcopy Procite or Wordperfect file...

Prototype Food and Nutrient Database for Dietary Studies: Branded Food Products Database for Public Health Proof of Concept

Science.gov (United States)

The Prototype Food and Nutrient Database for Dietary Studies (Prototype FNDDS) Branded Food Products Database for Public Health is a proof of concept database. The database contains a small selection of food products which is being used to exhibit the approach for incorporation of the Branded Food ...

KNOWLEDGE DATABASE ON CHEMICAL AND AEROSOL HAZARDS CHEMPYŁ AVAILABLE IN CIOP-PIB PORTAL

Directory of Open Access Journals (Sweden)

Elżbieta Dobrzyńska

2016-12-01

Full Text Available CHEMPYŁ database, which is available on the website of the Central Institute for Labour Protection – National Research Institute, is a source of information for employers, employees and specialists of health and safety in the field of chemical and aerosol hazards at the workplace. The most useful materials in this field, collected in one place in the database are aimed to help in the efficient management of occupational risks associated with the presence of hazardous chemical substances and its mixtures in the working environment. The online CHEMPYŁ database contains sets of definitions, legal acts, database of hazardous chemicals and dusts, as well as the measurement results in form of sixteen separate sections and subsections. The database of measurement results is a collection of practical information on exposure to harmful chemical substances, the results of their qualitative and quantitative measurements in air at the exemplary workplaces or exemplary technological processes from various economy sectors and occupational risk assessment connected with it. The database on hazardous chemicals covers over five hundred and sixty substances, mainly with fixed values of maximum admissible concentrations in Poland, but also more than a thousand substances classified as carcinogenic and mutagenic according to the CLP Regulation, and this material is continuously expanded. Extensive materials are collected in the sections on assessment of occupational exposure to chemicals and dust, as well as risk assessment associated with their use and/or presence at the workplace. Apart from the materials on risk assessment in inhalation and dermal exposure or risk of explosion and fire, data were complemented with non-measurement methods for assessing exposure and occupational risk for carcinogenic and mutagenic substances, and methods to assess the risks associated with chemical substances of nanometric dimensions. Forum, which was created in 2015, allows

Academic impact of a public electronic health database: bibliometric analysis of studies using the general practice research database.

Directory of Open Access Journals (Sweden)

Yu-Chun Chen

Full Text Available BACKGROUND: Studies that use electronic health databases as research material are getting popular but the influence of a single electronic health database had not been well investigated yet. The United Kingdom's General Practice Research Database (GPRD is one of the few electronic health databases publicly available to academic researchers. This study analyzed studies that used GPRD to demonstrate the scientific production and academic impact by a single public health database. METHODOLOGY AND FINDINGS: A total of 749 studies published between 1995 and 2009 with 'General Practice Research Database' as their topics, defined as GPRD studies, were extracted from Web of Science. By the end of 2009, the GPRD had attracted 1251 authors from 22 countries and been used extensively in 749 studies published in 193 journals across 58 study fields. Each GPRD study was cited 2.7 times by successive studies. Moreover, the total number of GPRD studies increased rapidly, and it is expected to reach 1500 by 2015, twice the number accumulated till the end of 2009. Since 17 of the most prolific authors (1.4% of all authors contributed nearly half (47.9% of GPRD studies, success in conducting GPRD studies may accumulate. The GPRD was used mainly in, but not limited to, the three study fields of "Pharmacology and Pharmacy", "General and Internal Medicine", and "Public, Environmental and Occupational Health". The UK and United States were the two most active regions of GPRD studies. One-third of GRPD studies were internationally co-authored. CONCLUSIONS: A public electronic health database such as the GPRD will promote scientific production in many ways. Data owners of electronic health databases at a national level should consider how to reduce access barriers and to make data more available for research.

PACSY, a relational database management system for protein structure and chemical shift analysis.

Science.gov (United States)

Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo; Lee, Weontae; Markley, John L

2012-10-01

PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu.

PACSY, a relational database management system for protein structure and chemical shift analysis

Energy Technology Data Exchange (ETDEWEB)

Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States); Yu, Wookyung [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Kim, Suhkmann [Pusan National University, Department of Chemistry and Chemistry Institute for Functional Materials (Korea, Republic of); Chang, Iksoo [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Yonsei University, Structural Biochemistry and Molecular Biophysics Laboratory, Department of Biochemistry (Korea, Republic of); Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States)

2012-10-15

PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.eduhttp://pacsy.nmrfam.wisc.edu.

PACSY, a relational database management system for protein structure and chemical shift analysis

Science.gov (United States)

Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo

2012-01-01

PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu. PMID:22903636

PACSY, a relational database management system for protein structure and chemical shift analysis

International Nuclear Information System (INIS)

Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo; Lee, Weontae; Markley, John L.

2012-01-01

PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.eduhttp://pacsy.nmrfam.wisc.edu.

Academic Impact of a Public Electronic Health Database: Bibliometric Analysis of Studies Using the General Practice Research Database

Science.gov (United States)

Chen, Yu-Chun; Wu, Jau-Ching; Haschler, Ingo; Majeed, Azeem; Chen, Tzeng-Ji; Wetter, Thomas

2011-01-01

Background Studies that use electronic health databases as research material are getting popular but the influence of a single electronic health database had not been well investigated yet. The United Kingdom's General Practice Research Database (GPRD) is one of the few electronic health databases publicly available to academic researchers. This study analyzed studies that used GPRD to demonstrate the scientific production and academic impact by a single public health database. Methodology and Findings A total of 749 studies published between 1995 and 2009 with ‘General Practice Research Database’ as their topics, defined as GPRD studies, were extracted from Web of Science. By the end of 2009, the GPRD had attracted 1251 authors from 22 countries and been used extensively in 749 studies published in 193 journals across 58 study fields. Each GPRD study was cited 2.7 times by successive studies. Moreover, the total number of GPRD studies increased rapidly, and it is expected to reach 1500 by 2015, twice the number accumulated till the end of 2009. Since 17 of the most prolific authors (1.4% of all authors) contributed nearly half (47.9%) of GPRD studies, success in conducting GPRD studies may accumulate. The GPRD was used mainly in, but not limited to, the three study fields of “Pharmacology and Pharmacy”, “General and Internal Medicine”, and “Public, Environmental and Occupational Health”. The UK and United States were the two most active regions of GPRD studies. One-third of GRPD studies were internationally co-authored. Conclusions A public electronic health database such as the GPRD will promote scientific production in many ways. Data owners of electronic health databases at a national level should consider how to reduce access barriers and to make data more available for research. PMID:21731733

Weighted voting-based consensus clustering for chemical structure databases

Science.gov (United States)

Saeed, Faisal; Ahmed, Ali; Shamsir, Mohd Shahir; Salim, Naomie

2014-06-01

The cluster-based compound selection is used in the lead identification process of drug discovery and design. Many clustering methods have been used for chemical databases, but there is no clustering method that can obtain the best results under all circumstances. However, little attention has been focused on the use of combination methods for chemical structure clustering, which is known as consensus clustering. Recently, consensus clustering has been used in many areas including bioinformatics, machine learning and information theory. This process can improve the robustness, stability, consistency and novelty of clustering. For chemical databases, different consensus clustering methods have been used including the co-association matrix-based, graph-based, hypergraph-based and voting-based methods. In this paper, a weighted cumulative voting-based aggregation algorithm (W-CVAA) was developed. The MDL Drug Data Report (MDDR) benchmark chemical dataset was used in the experiments and represented by the AlogP and ECPF_4 descriptors. The results from the clustering methods were evaluated by the ability of the clustering to separate biologically active molecules in each cluster from inactive ones using different criteria, and the effectiveness of the consensus clustering was compared to that of Ward's method, which is the current standard clustering method in chemoinformatics. This study indicated that weighted voting-based consensus clustering can overcome the limitations of the existing voting-based methods and improve the effectiveness of combining multiple clusterings of chemical structures.

Chemical Risk Assessment: Traditional vs Public Health ...

Science.gov (United States)

Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. When done efficiently and properly, chemical risk assessment enables risk management actions that minimize the incidence and impacts of environmentally-induced diseases related to chemical exposure. However, traditional chemical risk assessment is faced with multiple challenges with respect to predicting and preventing disease in human populations, and epidemiological studies increasingly report observations of adverse health effects at exposure levels predicted from animal studies to be safe for humans. This discordance reinforces concerns about the adequacy of contemporary risk assessment practices (Birnbaum, Burke, & Jones, 2016) for protecting public health. It is becoming clear that to protect public health more effectively, future risk assessments will need to use the full range of available data, draw on innovative methods to integrate diverse data streams, and consider health endpoints that also reflect the range of subtle effects and morbidities observed in human populations. Given these factors, there is a need to reframe chemical risk assessment to be more clearly aligned with the public health goal of minimizing environmental exposures associated with disease. Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. Chemical risk assessments

75 FR 41180 - Notice of Order: Revisions to Enterprise Public Use Database

Science.gov (United States)

2010-07-15

.... This responsibility to maintain a public use database (PUDB) for such mortgage data was transferred to... FEDERAL HOUSING FINANCE AGENCY [No. 2010-N-10] Notice of Order: Revisions to Enterprise Public Use Database AGENCY: Federal Housing Finance Agency. ACTION: Notice of order. SUMMARY: Section 1323(a)(1) of...

Review and Comparison of the Search Effectiveness and User Interface of Three Major Online Chemical Databases

Science.gov (United States)

Bharti, Neelam; Leonard, Michelle; Singh, Shailendra

2016-01-01

Online chemical databases are the largest source of chemical information and, therefore, the main resource for retrieving results from published journals, books, patents, conference abstracts, and other relevant sources. Various commercial, as well as free, chemical databases are available. SciFinder, Reaxys, and Web of Science are three major…

NOAA's Office of Response and Restoration: Historical Oil and Chemical Spill Incidents Database

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — The Historical Incidents database contains reports and images from oil and chemical spills that occurred between 1968 and 2002. The database includes reports on...

TabSQL: a MySQL tool to facilitate mapping user data to public databases.

Science.gov (United States)

Xia, Xiao-Qin; McClelland, Michael; Wang, Yipeng

2010-06-23

With advances in high-throughput genomics and proteomics, it is challenging for biologists to deal with large data files and to map their data to annotations in public databases. We developed TabSQL, a MySQL-based application tool, for viewing, filtering and querying data files with large numbers of rows. TabSQL provides functions for downloading and installing table files from public databases including the Gene Ontology database (GO), the Ensembl databases, and genome databases from the UCSC genome bioinformatics site. Any other database that provides tab-delimited flat files can also be imported. The downloaded gene annotation tables can be queried together with users' data in TabSQL using either a graphic interface or command line. TabSQL allows queries across the user's data and public databases without programming. It is a convenient tool for biologists to annotate and enrich their data.

Implementing database system for LHCb publications page

CERN Document Server

Abdullayev, Fakhriddin

2017-01-01

The LHCb is one of the main detectors of Large Hadron Collider, where physicists and scientists work together on high precision measurements of matter-antimatter asymmetries and searches for rare and forbidden decays, with the aim of discovering new and unexpected forces. The work does not only consist of analyzing data collected from experiments but also in publishing the results of those analyses. The LHCb publications are gathered on LHCb publications page to maximize their availability to both LHCb members and to the high energy community. In this project a new database system was implemented for LHCb publications page. This will help to improve access to research papers for scientists and better integration with current CERN library website and others.

[Preparation of the database and the homepage on chemical accidents relating to health hazard].

Science.gov (United States)

Yamamoto, M; Morita, M; Kaminuma, T

1998-01-01

We collected the data on accidents due to chemicals occurred in Japan, and prepared the database. We also set up the World Wide Web homepage containing the explanation on accidents due to chemicals and the retrieval page for the database. We designed the retrieval page so that users can search the data from keywords such as chemicals (e.g. chlorine gas, hydrogen sulfide, pesticides), places (e.g. home, factory, vehicles, tank), causes (e.g. reaction, leakage, exhaust gas) and others (e.g. cleaning, painting, transportation).

Exploring consumer exposure pathways and patterns of use for chemicals in the environment through the Chemical/Product Categories Database

Science.gov (United States)

Exploring consumer exposure pathways and patterns of use for chemicals in the environment through the Chemical/Product Categories Database (CPCat) (Presented by: Kathie Dionisio, Sc.D., NERL, US EPA, Research Triangle Park, NC (1/23/2014).

[Preparation of the database and the Internet (WWW) homepage for regulations on chemicals in Japan].

Science.gov (United States)

Yamamoto, M; Morita, M; Kaminuma, T

1999-01-01

We prepared a database on chemical regulations in Japan. The regulations consist of "The Law concerning the Examination and Regulation of Manufacture, etc., of Chemical Substances", "Poisonous and Deleterious Substances", Control Law", "Waterworks Law", "Law for the Control of Household Products containing Harmful Substances", and Pesticide Residues in Food Sanitation Law". We also set up a World Wide Web (WWW) homepage containing an explanation of the law as well as chemical names, CAS registry numbers, and standards. The WWW pages contain lists of chemicals and the retrieval page for the database.

A publication database for optical long baseline interferometry

Science.gov (United States)

Malbet, Fabien; Mella, Guillaume; Lawson, Peter; Taillifet, Esther; Lafrasse, Sylvain

2010-07-01

Optical long baseline interferometry is a technique that has generated almost 850 refereed papers to date. The targets span a large variety of objects from planetary systems to extragalactic studies and all branches of stellar physics. We have created a database hosted by the JMMC and connected to the Optical Long Baseline Interferometry Newsletter (OLBIN) web site using MySQL and a collection of XML or PHP scripts in order to store and classify these publications. Each entry is defined by its ADS bibcode, includes basic ADS informations and metadata. The metadata are specified by tags sorted in categories: interferometric facilities, instrumentation, wavelength of operation, spectral resolution, type of measurement, target type, and paper category, for example. The whole OLBIN publication list has been processed and we present how the database is organized and can be accessed. We use this tool to generate statistical plots of interest for the community in optical long baseline interferometry.

Annotation error in public databases: misannotation of molecular function in enzyme superfamilies.

Directory of Open Access Journals (Sweden)

Alexandra M Schnoes

2009-12-01

Full Text Available Due to the rapid release of new data from genome sequencing projects, the majority of protein sequences in public databases have not been experimentally characterized; rather, sequences are annotated using computational analysis. The level of misannotation and the types of misannotation in large public databases are currently unknown and have not been analyzed in depth. We have investigated the misannotation levels for molecular function in four public protein sequence databases (UniProtKB/Swiss-Prot, GenBank NR, UniProtKB/TrEMBL, and KEGG for a model set of 37 enzyme families for which extensive experimental information is available. The manually curated database Swiss-Prot shows the lowest annotation error levels (close to 0% for most families; the two other protein sequence databases (GenBank NR and TrEMBL and the protein sequences in the KEGG pathways database exhibit similar and surprisingly high levels of misannotation that average 5%-63% across the six superfamilies studied. For 10 of the 37 families examined, the level of misannotation in one or more of these databases is >80%. Examination of the NR database over time shows that misannotation has increased from 1993 to 2005. The types of misannotation that were found fall into several categories, most associated with "overprediction" of molecular function. These results suggest that misannotation in enzyme superfamilies containing multiple families that catalyze different reactions is a larger problem than has been recognized. Strategies are suggested for addressing some of the systematic problems contributing to these high levels of misannotation.

Annotation error in public databases: misannotation of molecular function in enzyme superfamilies.

Science.gov (United States)

Schnoes, Alexandra M; Brown, Shoshana D; Dodevski, Igor; Babbitt, Patricia C

2009-12-01

Due to the rapid release of new data from genome sequencing projects, the majority of protein sequences in public databases have not been experimentally characterized; rather, sequences are annotated using computational analysis. The level of misannotation and the types of misannotation in large public databases are currently unknown and have not been analyzed in depth. We have investigated the misannotation levels for molecular function in four public protein sequence databases (UniProtKB/Swiss-Prot, GenBank NR, UniProtKB/TrEMBL, and KEGG) for a model set of 37 enzyme families for which extensive experimental information is available. The manually curated database Swiss-Prot shows the lowest annotation error levels (close to 0% for most families); the two other protein sequence databases (GenBank NR and TrEMBL) and the protein sequences in the KEGG pathways database exhibit similar and surprisingly high levels of misannotation that average 5%-63% across the six superfamilies studied. For 10 of the 37 families examined, the level of misannotation in one or more of these databases is >80%. Examination of the NR database over time shows that misannotation has increased from 1993 to 2005. The types of misannotation that were found fall into several categories, most associated with "overprediction" of molecular function. These results suggest that misannotation in enzyme superfamilies containing multiple families that catalyze different reactions is a larger problem than has been recognized. Strategies are suggested for addressing some of the systematic problems contributing to these high levels of misannotation.

Assessment of Residential History Generation Using a Public-Record Database

Directory of Open Access Journals (Sweden)

David C. Wheeler

2015-09-01

Full Text Available In studies of disease with potential environmental risk factors, residential location is often used as a surrogate for unknown environmental exposures or as a basis for assigning environmental exposures. These studies most typically use the residential location at the time of diagnosis due to ease of collection. However, previous residential locations may be more useful for risk analysis because of population mobility and disease latency. When residential histories have not been collected in a study, it may be possible to generate them through public-record databases. In this study, we evaluated the ability of a public-records database from LexisNexis to provide residential histories for subjects in a geographically diverse cohort study. We calculated 11 performance metrics comparing study-collected addresses and two address retrieval services from LexisNexis. We found 77% and 90% match rates for city and state and 72% and 87% detailed address match rates with the basic and enhanced services, respectively. The enhanced LexisNexis service covered 86% of the time at residential addresses recorded in the study. The mean match rate for detailed address matches varied spatially over states. The results suggest that public record databases can be useful for reconstructing residential histories for subjects in epidemiologic studies.

Protein backbone angle restraints from searching a database for chemical shift and sequence homology

Energy Technology Data Exchange (ETDEWEB)

Cornilescu, Gabriel; Delaglio, Frank; Bax, Ad [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

1999-03-15

Chemical shifts of backbone atoms in proteins are exquisitely sensitive to local conformation, and homologous proteins show quite similar patterns of secondary chemical shifts. The inverse of this relation is used to search a database for triplets of adjacent residues with secondary chemical shifts and sequence similarity which provide the best match to the query triplet of interest. The database contains 13C{alpha}, 13C{beta}, 13C', 1H{alpha} and 15N chemical shifts for 20 proteins for which a high resolution X-ray structure is available. The computer program TALOS was developed to search this database for strings of residues with chemical shift and residue type homology. The relative importance of the weighting factors attached to the secondary chemical shifts of the five types of resonances relative to that of sequence similarity was optimized empirically. TALOS yields the 10 triplets which have the closest similarity in secondary chemical shift and amino acid sequence to those of the query sequence. If the central residues in these 10 triplets exhibit similar {phi} and {psi} backbone angles, their averages can reliably be used as angular restraints for the protein whose structure is being studied. Tests carried out for proteins of known structure indicate that the root-mean-square difference (rmsd) between the output of TALOS and the X-ray derived backbone angles is about 15 deg. Approximately 3% of the predictions made by TALOS are found to be in error.

A scalable machine-learning approach to recognize chemical names within large text databases

Directory of Open Access Journals (Sweden)

Wren Jonathan D

2006-09-01

Full Text Available Abstract Motivation The use or study of chemical compounds permeates almost every scientific field and in each of them, the amount of textual information is growing rapidly. There is a need to accurately identify chemical names within text for a number of informatics efforts such as database curation, report summarization, tagging of named entities and keywords, or the development/curation of reference databases. Results A first-order Markov Model (MM was evaluated for its ability to distinguish chemical names from words, yielding ~93% recall in recognizing chemical terms and ~99% precision in rejecting non-chemical terms on smaller test sets. However, because total false-positive events increase with the number of words analyzed, the scalability of name recognition was measured by processing 13.1 million MEDLINE records. The method yielded precision ranges from 54.7% to 100%, depending upon the cutoff score used, averaging 82.7% for approximately 1.05 million putative chemical terms extracted. Extracted chemical terms were analyzed to estimate the number of spelling variants per term, which correlated with the total number of times the chemical name appeared in MEDLINE. This variability in term construction was found to affect both information retrieval and term mapping when using PubMed and Ovid.

Technical Work Plan for: Thermodynamic Databases for Chemical Modeling

International Nuclear Information System (INIS)

C.F. Jovecolon

2006-01-01

The objective of the work scope covered by this Technical Work Plan (TWP) is to correct and improve the Yucca Mountain Project (YMP) thermodynamic databases, to update their documentation, and to ensure reasonable consistency among them. In addition, the work scope will continue to generate database revisions, which are organized and named so as to be transparent to internal and external users and reviewers. Regarding consistency among databases, it is noted that aqueous speciation and mineral solubility data for a given system may differ according to how solubility was determined, and the method used for subsequent retrieval of thermodynamic parameter values from measured data. Of particular concern are the details of the determination of ''infinite dilution'' constants, which involve the use of specific methods for activity coefficient corrections. That is, equilibrium constants developed for a given system for one set of conditions may not be consistent with constants developed for other conditions, depending on the species considered in the chemical reactions and the methods used in the reported studies. Hence, there will be some differences (for example in log K values) between the Pitzer and ''B-dot'' database parameters for the same reactions or species

Public participation in genetic databases: crossing the boundaries between biobanks and forensic DNA databases through the principle of solidarity.

Science.gov (United States)

Machado, Helena; Silva, Susana

2015-10-01

The ethical aspects of biobanks and forensic DNA databases are often treated as separate issues. As a reflection of this, public participation, or the involvement of citizens in genetic databases, has been approached differently in the fields of forensics and medicine. This paper aims to cross the boundaries between medicine and forensics by exploring the flows between the ethical issues presented in the two domains and the subsequent conceptualisation of public trust and legitimisation. We propose to introduce the concept of 'solidarity', traditionally applied only to medical and research biobanks, into a consideration of public engagement in medicine and forensics. Inclusion of a solidarity-based framework, in both medical biobanks and forensic DNA databases, raises new questions that should be included in the ethical debate, in relation to both health services/medical research and activities associated with the criminal justice system. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Data publication: towards a database of everything

Directory of Open Access Journals (Sweden)

Smith Vincent S

2009-06-01

Full Text Available Abstract The fabric of science is changing, driven by a revolution in digital technologies that facilitate the acquisition and communication of massive amounts of data. This is changing the nature of collaboration and expanding opportunities to participate in science. If digital technologies are the engine of this revolution, digital data are its fuel. But for many scientific disciplines, this fuel is in short supply. The publication of primary data is not a universal or mandatory part of science, and despite policies and proclamations to the contrary, calls to make data publicly available have largely gone unheeded. In this short essay I consider why, and explore some of the challenges that lie ahead, as we work toward a database of everything.

76 FR 60031 - Notice of Order: Revisions to Enterprise Public Use Database Incorporating High-Cost Single...

Science.gov (United States)

2011-09-28

... single-family matrix in FHFA's Public Use Database (PUDB) to include data fields for the high-cost single... Use Database Incorporating High-Cost Single-Family Securitized Loan Data Fields and Technical Data... amended, it is necessary to revise the single-family matrix of FHFA's Public Use Database (PUDB) by adding...

ACToR Chemical Structure processing using Open Source ...

Science.gov (United States)

ACToR (Aggregated Computational Toxicology Resource) is a centralized database repository developed by the National Center for Computational Toxicology (NCCT) at the U.S. Environmental Protection Agency (EPA). Free and open source tools were used to compile toxicity data from over 1,950 public sources. ACToR contains chemical structure information and toxicological data for over 558,000 unique chemicals. The database primarily includes data from NCCT research programs, in vivo toxicity data from ToxRef, human exposure data from ExpoCast, high-throughput screening data from ToxCast and high quality chemical structure information from the EPA DSSTox program. The DSSTox database is a chemical structure inventory for the NCCT programs and currently has about 16,000 unique structures. Included are also data from PubChem, ChemSpider, USDA, FDA, NIH and several other public data sources. ACToR has been a resource to various international and national research groups. Most of our recent efforts on ACToR are focused on improving the structural identifiers and Physico-Chemical properties of the chemicals in the database. Organizing this huge collection of data and improving the chemical structure quality of the database has posed some major challenges. Workflows have been developed to process structures, calculate chemical properties and identify relationships between CAS numbers. The Structure processing workflow integrates web services (PubChem and NIH NCI Cactus) to d

Improving the Database for Physical and Chemical Sputtering. Summary Report of an IAEA Technical Meeting

International Nuclear Information System (INIS)

Braams, B. J.

2013-02-01

Seven experts and IAEA staff convened in Vienna to review the existing database for physical and chemical sputtering of fusion wall materials and to make recommendations about priorities for further work. Recommendations were made about database needs for pure and mixed Be, C and W wall material for the processes of physical and chemical sputtering, reflection, penetration and trapping and also for effects of surface and material microstructure. The proceedings and recommendations of the meeting are summarized here. (author)

ARTI refrigerant database

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M.

1998-03-15

The Refrigerant Database is an information system on alternative refrigerants, associated lubricants, and their use in air conditioning and refrigeration. It consolidates and facilitates access to thermophysical properties, compatibility, environmental, safety, application and other information. It provides corresponding information on older refrigerants, to assist manufacturers and those using alternative refrigerants, to make comparisons and determine differences. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern. The database provides bibliographic citations and abstracts for publications that may be useful in research and design of air conditioning and refrigeration equipment. It also references documents addressing compatibility of refrigerants and lubricants with other materials.

Databases applicable to quantitative hazard/risk assessment-Towards a predictive systems toxicology

International Nuclear Information System (INIS)

Waters, Michael; Jackson, Marcus

2008-01-01

The Workshop on The Power of Aggregated Toxicity Data addressed the requirement for distributed databases to support quantitative hazard and risk assessment. The authors have conceived and constructed with federal support several databases that have been used in hazard identification and risk assessment. The first of these databases, the EPA Gene-Tox Database was developed for the EPA Office of Toxic Substances by the Oak Ridge National Laboratory, and is currently hosted by the National Library of Medicine. This public resource is based on the collaborative evaluation, by government, academia, and industry, of short-term tests for the detection of mutagens and presumptive carcinogens. The two-phased evaluation process resulted in more than 50 peer-reviewed publications on test system performance and a qualitative database on thousands of chemicals. Subsequently, the graphic and quantitative EPA/IARC Genetic Activity Profile (GAP) Database was developed in collaboration with the International Agency for Research on Cancer (IARC). A chemical database driven by consideration of the lowest effective dose, GAP has served IARC for many years in support of hazard classification of potential human carcinogens. The Toxicological Activity Profile (TAP) prototype database was patterned after GAP and utilized acute, subchronic, and chronic data from the Office of Air Quality Planning and Standards. TAP demonstrated the flexibility of the GAP format for air toxics, water pollutants and other environmental agents. The GAP format was also applied to developmental toxicants and was modified to represent quantitative results from the rodent carcinogen bioassay. More recently, the authors have constructed: 1) the NIEHS Genetic Alterations in Cancer (GAC) Database which quantifies specific mutations found in cancers induced by environmental agents, and 2) the NIEHS Chemical Effects in Biological Systems (CEBS) Knowledgebase that integrates genomic and other biological data including

mirPub: a database for searching microRNA publications.

Science.gov (United States)

Vergoulis, Thanasis; Kanellos, Ilias; Kostoulas, Nikos; Georgakilas, Georgios; Sellis, Timos; Hatzigeorgiou, Artemis; Dalamagas, Theodore

2015-05-01

Identifying, amongst millions of publications available in MEDLINE, those that are relevant to specific microRNAs (miRNAs) of interest based on keyword search faces major obstacles. References to miRNA names in the literature often deviate from standard nomenclature for various reasons, since even the official nomenclature evolves. For instance, a single miRNA name may identify two completely different molecules or two different names may refer to the same molecule. mirPub is a database with a powerful and intuitive interface, which facilitates searching for miRNA literature, addressing the aforementioned issues. To provide effective search services, mirPub applies text mining techniques on MEDLINE, integrates data from several curated databases and exploits data from its user community following a crowdsourcing approach. Other key features include an interactive visualization service that illustrates intuitively the evolution of miRNA data, tag clouds summarizing the relevance of publications to particular diseases, cell types or tissues and access to TarBase 6.0 data to oversee genes related to miRNA publications. mirPub is freely available at http://www.microrna.gr/mirpub/. vergoulis@imis.athena-innovation.gr or dalamag@imis.athena-innovation.gr Supplementary data are available at Bioinformatics online. © The Author 2014. Published by Oxford University Press.

FilTer BaSe: A web accessible chemical database for small compound libraries.

Science.gov (United States)

Kolte, Baban S; Londhe, Sanjay R; Solanki, Bhushan R; Gacche, Rajesh N; Meshram, Rohan J

2018-03-01

Finding novel chemical agents for targeting disease associated drug targets often requires screening of large number of new chemical libraries. In silico methods are generally implemented at initial stages for virtual screening. Filtering of such compound libraries on physicochemical and substructure ground is done to ensure elimination of compounds with undesired chemical properties. Filtering procedure, is redundant, time consuming and requires efficient bioinformatics/computer manpower along with high end software involving huge capital investment that forms a major obstacle in drug discovery projects in academic setup. We present an open source resource, FilTer BaSe- a chemoinformatics platform (http://bioinfo.net.in/filterbase/) that host fully filtered, ready to use compound libraries with workable size. The resource also hosts a database that enables efficient searching the chemical space of around 348,000 compounds on the basis of physicochemical and substructure properties. Ready to use compound libraries and database presented here is expected to aid a helping hand for new drug developers and medicinal chemists. Copyright © 2017 Elsevier Inc. All rights reserved.

An automated system designed for large scale NMR data deposition and annotation: application to over 600 assigned chemical shift data entries to the BioMagResBank from the Riken Structural Genomics/Proteomics Initiative internal database

International Nuclear Information System (INIS)

Kobayashi, Naohiro; Harano, Yoko; Tochio, Naoya; Nakatani, Eiichi; Kigawa, Takanori; Yokoyama, Shigeyuki; Mading, Steve; Ulrich, Eldon L.; Markley, John L.; Akutsu, Hideo; Fujiwara, Toshimichi

2012-01-01

Biomolecular NMR chemical shift data are key information for the functional analysis of biomolecules and the development of new techniques for NMR studies utilizing chemical shift statistical information. Structural genomics projects are major contributors to the accumulation of protein chemical shift information. The management of the large quantities of NMR data generated by each project in a local database and the transfer of the data to the public databases are still formidable tasks because of the complicated nature of NMR data. Here we report an automated and efficient system developed for the deposition and annotation of a large number of data sets including 1 H, 13 C and 15 N resonance assignments used for the structure determination of proteins. We have demonstrated the feasibility of our system by applying it to over 600 entries from the internal database generated by the RIKEN Structural Genomics/Proteomics Initiative (RSGI) to the public database, BioMagResBank (BMRB). We have assessed the quality of the deposited chemical shifts by comparing them with those predicted from the PDB coordinate entry for the corresponding protein. The same comparison for other matched BMRB/PDB entries deposited from 2001–2011 has been carried out and the results suggest that the RSGI entries greatly improved the quality of the BMRB database. Since the entries include chemical shifts acquired under strikingly similar experimental conditions, these NMR data can be expected to be a promising resource to improve current technologies as well as to develop new NMR methods for protein studies.

Chemical Space: Big Data Challenge for Molecular Diversity.

Science.gov (United States)

Awale, Mahendra; Visini, Ricardo; Probst, Daniel; Arús-Pous, Josep; Reymond, Jean-Louis

2017-10-25

Chemical space describes all possible molecules as well as multi-dimensional conceptual spaces representing the structural diversity of these molecules. Part of this chemical space is available in public databases ranging from thousands to billions of compounds. Exploiting these databases for drug discovery represents a typical big data problem limited by computational power, data storage and data access capacity. Here we review recent developments of our laboratory, including progress in the chemical universe databases (GDB) and the fragment subset FDB-17, tools for ligand-based virtual screening by nearest neighbor searches, such as our multi-fingerprint browser for the ZINC database to select purchasable screening compounds, and their application to discover potent and selective inhibitors for calcium channel TRPV6 and Aurora A kinase, the polypharmacology browser (PPB) for predicting off-target effects, and finally interactive 3D-chemical space visualization using our online tools WebDrugCS and WebMolCS. All resources described in this paper are available for public use at www.gdb.unibe.ch.

76 FR 77533 - Notice of Order: Revisions to Enterprise Public Use Database Incorporating High-Cost Single...

Science.gov (United States)

2011-12-13

..., regarding FHFA's adoption of an Order revising FHFA's Public Use Database matrices to include certain data... FEDERAL HOUSING FINANCE AGENCY [No. 2011-N-13] Notice of Order: Revisions to Enterprise Public Use Database Incorporating High-Cost Single-Family Securitized Loan Data Fields and Technical Data Field...

EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals.

Science.gov (United States)

Montes-Grajales, Diana; Olivero-Verbel, Jesus

2015-01-02

Endocrine disrupting chemicals (EDCs) are a group of compounds that affect the endocrine system, frequently found in everyday products and epidemiologically associated with several diseases. The purpose of this work was to develop EDCs DataBank, the only database of EDCs with three-dimensional structures. This database was built on MySQL using the EU list of potential endocrine disruptors and TEDX list. It contains the three-dimensional structures available on PubChem, as well as a wide variety of information from different databases and text mining tools, useful for almost any kind of research regarding EDCs. The web platform was developed employing HTML, CSS and PHP languages, with dynamic contents in a graphic environment, facilitating information analysis. Currently EDCs DataBank has 615 molecules, including pesticides, natural and industrial products, cosmetics, drugs and food additives, among other low molecular weight xenobiotics. Therefore, this database can be used to study the toxicological effects of these molecules, or to develop pharmaceuticals targeting hormone receptors, through docking studies, high-throughput virtual screening and ligand-protein interaction analysis. EDCs DataBank is totally user-friendly and the 3D-structures of the molecules can be downloaded in several formats. This database is freely available at http://edcs.unicartagena.edu.co. Copyright © 2014. Published by Elsevier Ireland Ltd.

Accessing the public MIMIC-II intensive care relational database for clinical research.

Science.gov (United States)

Scott, Daniel J; Lee, Joon; Silva, Ikaro; Park, Shinhyuk; Moody, George B; Celi, Leo A; Mark, Roger G

2013-01-10

The Multiparameter Intelligent Monitoring in Intensive Care II (MIMIC-II) database is a free, public resource for intensive care research. The database was officially released in 2006, and has attracted a growing number of researchers in academia and industry. We present the two major software tools that facilitate accessing the relational database: the web-based QueryBuilder and a downloadable virtual machine (VM) image. QueryBuilder and the MIMIC-II VM have been developed successfully and are freely available to MIMIC-II users. Simple example SQL queries and the resulting data are presented. Clinical studies pertaining to acute kidney injury and prediction of fluid requirements in the intensive care unit are shown as typical examples of research performed with MIMIC-II. In addition, MIMIC-II has also provided data for annual PhysioNet/Computing in Cardiology Challenges, including the 2012 Challenge "Predicting mortality of ICU Patients". QueryBuilder is a web-based tool that provides easy access to MIMIC-II. For more computationally intensive queries, one can locally install a complete copy of MIMIC-II in a VM. Both publicly available tools provide the MIMIC-II research community with convenient querying interfaces and complement the value of the MIMIC-II relational database.

STITCH 2: an interaction network database for small molecules and proteins

DEFF Research Database (Denmark)

Kuhn, Michael; Szklarczyk, Damian; Franceschini, Andrea

2010-01-01

Over the last years, the publicly available knowledge on interactions between small molecules and proteins has been steadily increasing. To create a network of interactions, STITCH aims to integrate the data dispersed over the literature and various databases of biological pathways, drug......-target relationships and binding affinities. In STITCH 2, the number of relevant interactions is increased by incorporation of BindingDB, PharmGKB and the Comparative Toxicogenomics Database. The resulting network can be explored interactively or used as the basis for large-scale analyses. To facilitate links to other...... chemical databases, we adopt InChIKeys that allow identification of chemicals with a short, checksum-like string. STITCH 2.0 connects proteins from 630 organisms to over 74,000 different chemicals, including 2200 drugs. STITCH can be accessed at http://stitch.embl.de/....

BioQ: tracing experimental origins in public genomic databases using a novel data provenance model.

Science.gov (United States)

Saccone, Scott F; Quan, Jiaxi; Jones, Peter L

2012-04-15

Public genomic databases, which are often used to guide genetic studies of human disease, are now being applied to genomic medicine through in silico integrative genomics. These databases, however, often lack tools for systematically determining the experimental origins of the data. We introduce a new data provenance model that we have implemented in a public web application, BioQ, for assessing the reliability of the data by systematically tracing its experimental origins to the original subjects and biologics. BioQ allows investigators to both visualize data provenance as well as explore individual elements of experimental process flow using precise tools for detailed data exploration and documentation. It includes a number of human genetic variation databases such as the HapMap and 1000 Genomes projects. BioQ is freely available to the public at http://bioq.saclab.net.

The Chemical Aquatic Fate and Effects database (CAFE), a tool that supports assessments of chemical spills in aquatic environments.

Science.gov (United States)

Bejarano, Adriana C; Farr, James K; Jenne, Polly; Chu, Valerie; Hielscher, Al

2016-06-01

The Chemical Aquatic Fate and Effects (CAFE) database is a centralized repository that allows for rapid and unrestricted access to data. Information in CAFE is integrated into a user-friendly tool with modules containing fate and effects data for 32 377 and 4498 chemicals, respectively. Toxicity data are summarized in the form of species sensitivity distributions (SSDs) with associated 1st and 5th percentile hazard concentrations (HCs). An assessment of data availability relative to reported chemical incidents showed that CAFE had fate and toxicity data for 32 and 20 chemicals, respectively, of 55 chemicals reported in the US National Response Center database (2000-2014), and fate and toxicity data for 86 and 103, respectively, of 205 chemicals reported by the National Oceanic and Atmospheric Administration (2003-2014). Modeled environmental concentrations of 2 hypothetical spills (acrylonitrile, 625 barrels; and denatured ethanol, 857 barrels) were used to demonstrate CAFE's practical application. Most species in the 24-h SSD could be potentially impacted by acrylonitrile and denatured ethanol during the first 35 min and 15 h post spill, respectively, with concentrations falling below their HC5s (17 mg/L and 2676 mg/L) at 45 min and 60 h post spill, respectively. Comparisons of CAFE-based versus published HC5 values for 100 chemicals showed that nearly half of values were within a 2-fold difference, with a relatively small number of comparisons exceeding a 10-fold difference. The development of CAFE facilitates access to relevant environmental information, with potential uses likely expanding beyond those related to assessment of spills in aquatic environments. Environ Toxicol Chem 2016;35:1576-1586. © 2015 SETAC. © 2015 SETAC.

A Public Image Database for Benchmark of Plant Seedling Classification Algorithms

DEFF Research Database (Denmark)

Giselsson, Thomas Mosgaard; Nyholm Jørgensen, Rasmus; Jensen, Peter Kryger

A database of images of approximately 960 unique plants belonging to 12 species at several growth stages is made publicly available. It comprises annotated RGB images with a physical resolution of roughly 10 pixels per mm. To standardise the evaluation of classification results obtained...

DATABASES AND THE SUI-GENERIS RIGHT – PROTECTION OUTSIDE THE ORIGINALITY. THE DISREGARD OF THE PUBLIC DOMAIN

Directory of Open Access Journals (Sweden)

Monica LUPAȘCU

2018-05-01

Full Text Available This study focuses on databases as they are regulated by Directive no.96/9/EC regarding the protection of databases. There are also several references to Romanian Law no.8/1996 on copyright and neighbouring rights which implements the mentioned European Directive. The study analyses certain effects that the sui-generis protection has on public domain. The study tries to demonstrate that the reglementation specific to databases neglects the interests correlated with the public domain. The effect of such a regulation is the abusive creation of some databases in which the public domain (meaning information not protected by copyright such as news, ideas, procedures, methods, systems, processes, concepts, principles, discoveries ends up being encapsulated and made available only to some private interests, the access to public domain being regulated indirectly. The study begins by explaining the sui- generis right and its origin. The first mention of databases can be found in “Green Paper on Copyright (1998,” a document that clearly shows, the database protection was thought to cover a sphere of information non-protectable from the scientific and industrial fields. Several arguments are made by the author, most of them based on the report of the Public Consultation sustained in 2014 in regards to the necessity of the sui-generis right. There are some references made to a specific case law, namely British Houseracing Board vs William Hill and Fixture Marketing Ldt. The ECJ’s decision în that case is of great importance for the support of public interest to access information corresponding to some restrictive fields that are derived as a result of the maker’s activities, because in the absence of the sui-generis right, all this information can be freely accessed and used.

Microcomputer Database Management Systems that Interface with Online Public Access Catalogs.

Science.gov (United States)

Rice, James

1988-01-01

Describes a study that assessed the availability and use of microcomputer database management interfaces to online public access catalogs. The software capabilities needed to effect such an interface are identified, and available software packages are evaluated by these criteria. A directory of software vendors is provided. (4 notes with…

Applications of the Cambridge Structural Database in chemical education1

Science.gov (United States)

Battle, Gary M.; Ferrence, Gregory M.; Allen, Frank H.

2010-01-01

The Cambridge Structural Database (CSD) is a vast and ever growing compendium of accurate three-dimensional structures that has massive chemical diversity across organic and metal–organic compounds. For these reasons, the CSD is finding significant uses in chemical education, and these applications are reviewed. As part of the teaching initiative of the Cambridge Crystallographic Data Centre (CCDC), a teaching subset of more than 500 CSD structures has been created that illustrate key chemical concepts, and a number of teaching modules have been devised that make use of this subset in a teaching environment. All of this material is freely available from the CCDC website, and the subset can be freely viewed and interrogated using WebCSD, an internet application for searching and displaying CSD information content. In some cases, however, the complete CSD System is required for specific educational applications, and some examples of these more extensive teaching modules are also discussed. The educational value of visualizing real three-dimensional structures, and of handling real experimental results, is stressed throughout. PMID:20877495

Personal Publications Lists Serve as a Reliable Calibration Parameter to Compare Coverage in Academic Citation Databases with Scientific Social Media

Directory of Open Access Journals (Sweden)

Emma Hughes

2017-03-01

Full Text Available A Review of: Hilbert, F., Barth, J., Gremm, J., Gros, D., Haiter, J., Henkel, M., Reinhardt, W., & Stock, W.G. (2015. Coverage of academic citation databases compared with coverage of scientific social media: personal publication lists as calibration parameters. Online Information Review 39(2: 255-264. http://dx.doi.org/10.1108/OIR-07-2014-0159 Objective – The purpose of this study was to explore coverage rates of information science publications in academic citation databases and scientific social media using a new method of personal publication lists as a calibration parameter. The research questions were: How many publications are covered in different databases, which has the best coverage, and what institutions are represented and how does the language of the publication play a role? Design – Bibliometric analysis. Setting – Academic citation databases (Web of Science, Scopus, Google Scholar and scientific social media (Mendeley, CiteULike, Bibsonomy. Subjects – 1,017 library and information science publications produced by 76 information scientists at 5 German-speaking universities in Germany and Austria. Methods – Only documents which were published between 1 January 2003 and 31 December 2012 were included. In that time the 76 information scientists had produced 1,017 documents. The information scientists confirmed that their publication lists were complete and these served as the calibration parameter for the study. The citations from the publication lists were searched in three academic databases: Google Scholar, Web of Science (WoS, and Scopus; as well as three social media citation sites: Mendeley, CiteULike, and BibSonomy and the results were compared. The publications were searched for by author name and words from the title. Main results – None of the databases investigated had 100% coverage. In the academic databases, Google Scholar had the highest amount of coverage with an average of 63%, Scopus an average of 31%, and

Carotenoids Database: structures, chemical fingerprints and distribution among organisms.

Science.gov (United States)

Yabuzaki, Junko

2017-01-01

To promote understanding of how organisms are related via carotenoids, either evolutionarily or symbiotically, or in food chains through natural histories, we built the Carotenoids Database. This provides chemical information on 1117 natural carotenoids with 683 source organisms. For extracting organisms closely related through the biosynthesis of carotenoids, we offer a new similarity search system 'Search similar carotenoids' using our original chemical fingerprint 'Carotenoid DB Chemical Fingerprints'. These Carotenoid DB Chemical Fingerprints describe the chemical substructure and the modification details based upon International Union of Pure and Applied Chemistry (IUPAC) semi-systematic names of the carotenoids. The fingerprints also allow (i) easier prediction of six biological functions of carotenoids: provitamin A, membrane stabilizers, odorous substances, allelochemicals, antiproliferative activity and reverse MDR activity against cancer cells, (ii) easier classification of carotenoid structures, (iii) partial and exact structure searching and (iv) easier extraction of structural isomers and stereoisomers. We believe this to be the first attempt to establish fingerprints using the IUPAC semi-systematic names. For extracting close profiled organisms, we provide a new tool 'Search similar profiled organisms'. Our current statistics show some insights into natural history: carotenoids seem to have been spread largely by bacteria, as they produce C30, C40, C45 and C50 carotenoids, with the widest range of end groups, and they share a small portion of C40 carotenoids with eukaryotes. Archaea share an even smaller portion with eukaryotes. Eukaryotes then have evolved a considerable variety of C40 carotenoids. Considering carotenoids, eukaryotes seem more closely related to bacteria than to archaea aside from 16S rRNA lineage analysis. : http://carotenoiddb.jp. © The Author(s) 2017. Published by Oxford University Press.

YMDB: the Yeast Metabolome Database

Science.gov (United States)

Jewison, Timothy; Knox, Craig; Neveu, Vanessa; Djoumbou, Yannick; Guo, An Chi; Lee, Jacqueline; Liu, Philip; Mandal, Rupasri; Krishnamurthy, Ram; Sinelnikov, Igor; Wilson, Michael; Wishart, David S.

2012-01-01

The Yeast Metabolome Database (YMDB, http://www.ymdb.ca) is a richly annotated ‘metabolomic’ database containing detailed information about the metabolome of Saccharomyces cerevisiae. Modeled closely after the Human Metabolome Database, the YMDB contains >2000 metabolites with links to 995 different genes/proteins, including enzymes and transporters. The information in YMDB has been gathered from hundreds of books, journal articles and electronic databases. In addition to its comprehensive literature-derived data, the YMDB also contains an extensive collection of experimental intracellular and extracellular metabolite concentration data compiled from detailed Mass Spectrometry (MS) and Nuclear Magnetic Resonance (NMR) metabolomic analyses performed in our lab. This is further supplemented with thousands of NMR and MS spectra collected on pure, reference yeast metabolites. Each metabolite entry in the YMDB contains an average of 80 separate data fields including comprehensive compound description, names and synonyms, structural information, physico-chemical data, reference NMR and MS spectra, intracellular/extracellular concentrations, growth conditions and substrates, pathway information, enzyme data, gene/protein sequence data, as well as numerous hyperlinks to images, references and other public databases. Extensive searching, relational querying and data browsing tools are also provided that support text, chemical structure, spectral, molecular weight and gene/protein sequence queries. Because of S. cervesiae's importance as a model organism for biologists and as a biofactory for industry, we believe this kind of database could have considerable appeal not only to metabolomics researchers, but also to yeast biologists, systems biologists, the industrial fermentation industry, as well as the beer, wine and spirit industry. PMID:22064855

Trend of R and D publications in pressurised heavy water reactors: A study using INIS and other databases

International Nuclear Information System (INIS)

Kumar, V.; Kalyane, V.L.; Prakasan, E.R.; Kumar, A.; Sagar, A.; Mohan, L.

2004-01-01

Digital databases INIS (1970-2002), INSPEC (1969-2002), Chemical Abstracts (1977-2002), ISMEC (1973-June 2002), Web of Sciences (1974-2002), and Science Citation Index (1982-2002), were used for comprehensive retrieval of bibliographic details of research publications on Pressurized Heavy Water Reactor (PHWR) research. Among the countries contributing to PHWR research, India (having 1737 papers) is the forerunner followed by Canada (1492), Romania (508) and Argentina (334). Collaboration of Canadian researchers with researchers of other countries resulted in 75 publications. Among the most productive researchers in this field, the first 15 are from India. Top three contributors to PHWR publications with their respective authorship credits are: H.S. Kushwaha (106), Anil Kakodkar (100) and V. Venkat Raj (76). Prominent interdomainary interactions in PHWR subfields are: Specific nuclear reactors and associated plants with General studies of nuclear reactors (481), followed by Environmental sciences (185), and Materials science (154). Number of publications dealing with Geosciences aspect of environmental sciences are 141. Romania, Argentina, India and Republic of Korea have used mostly (≥75%) non-conventional media for publications. Out of the 4851 publications, 1228 have been published in 292 distinct journals. Top most journals publishing PHWR papers are: Radiation Protection and Environment (continued from: Bulletin of Radiation Protection since 1997), India (115); Nuclear Engineering International, UK (84); and Transactions of the American Nuclear Society, USA (68). (author)

The reactive metabolite target protein database (TPDB)--a web-accessible resource.

Science.gov (United States)

Hanzlik, Robert P; Koen, Yakov M; Theertham, Bhargav; Dong, Yinghua; Fang, Jianwen

2007-03-16

The toxic effects of many simple organic compounds stem from their biotransformation to chemically reactive metabolites which bind covalently to cellular proteins. To understand the mechanisms of cytotoxic responses it may be important to know which proteins become adducted and whether some may be common targets of multiple toxins. The literature of this field is widely scattered but expanding rapidly, suggesting the need for a comprehensive, searchable database of reactive metabolite target proteins. The Reactive Metabolite Target Protein Database (TPDB) is a comprehensive, curated, searchable, documented compilation of publicly available information on the protein targets of reactive metabolites of 18 well-studied chemicals and drugs of known toxicity. TPDB software enables i) string searches for author names and proteins names/synonyms, ii) more complex searches by selecting chemical compound, animal species, target tissue and protein names/synonyms from pull-down menus, and iii) commonality searches over multiple chemicals. Tabulated search results provide information, references and links to other databases. The TPDB is a unique on-line compilation of information on the covalent modification of cellular proteins by reactive metabolites of chemicals and drugs. Its comprehensiveness and searchability should facilitate the elucidation of mechanisms of reactive metabolite toxicity. The database is freely available at http://tpdb.medchem.ku.edu/tpdb.html.

User needs in chemical information

International Nuclear Information System (INIS)

Lehmann, H.; Poetzscher, G.; Wilson, A.J.C.

1990-05-01

Information has become an absolutely indispensable factor in the modern industrial society. In chemistry, detailed information about all compounds known is required. Learned journals, research and conference reports, publications from universities and learned societies, and dissertations present the progress in research. It is important that all properties of compounds (stereochemistry, physical values, chemical and environmental behaviour, toxicity etc.) reported in these publications be indexed and made available to the users. There is also a need for factual and/or numerical data and reviews concerning general or specific topics. High on the list of desiderata are timeliness, accuracy and completeness of the information. Abstracting and indexing services and database producers have to take in consideration that a high degree of userfriendliness is necessary. In the future, most of the information will be offered in computer readable form (factual and numerical databases, reaction databases, information on CD-ROM etc.), a fact which will require many improvements in the flow of information in order to render possible an easy and direct access to the chemical information worldwide. (author). 15 refs

User needs in chemical information

Energy Technology Data Exchange (ETDEWEB)

Lehmann, H; Poetzscher, G [FIZ Chemie GmbH, Berlin (Germany); Wilson, A J.C. [Cambridge Univ., Cambridge (United Kingdom). Crystallographic Data Centre

1990-05-01

Information has become an absolutely indispensable factor in the modern industrial society. In chemistry, detailed information about all compounds known is required. Learned journals, research and conference reports, publications from universities and learned societies, and dissertations present the progress in research. It is important that all properties of compounds (stereochemistry, physical values, chemical and environmental behaviour, toxicity etc.) reported in these publications be indexed and made available to the users. There is also a need for factual and/or numerical data and reviews concerning general or specific topics. High on the list of desiderata are timeliness, accuracy and completeness of the information. Abstracting and indexing services and database producers have to take in consideration that a high degree of userfriendliness is necessary. In the future, most of the information will be offered in computer readable form (factual and numerical databases, reaction databases, information on CD-ROM etc.), a fact which will require many improvements in the flow of information in order to render possible an easy and direct access to the chemical information worldwide. (author). 15 refs.

Benchmarking the CEMDATA07 database to model chemical degradation of concrete using GEMS and PHREEQC

International Nuclear Information System (INIS)

Jacques, Diederik; Wang, Lian; Martens, Evelien; Mallants, Dirk

2012-01-01

Thermodynamic equilibrium modelling of degradation of cement and concrete systems by chemically detrimental reactions as carbonation, sulphate attack and decalcification or leaching processes requires a consistent thermodynamic database with the relevant aqueous species, cement minerals and hydrates. The recent and consistent database CEMDATA07 is used as the basis in the studies of the Belgian near-surface disposal concept being developed by ONDRAF/NIRAS. The database is consistent with the thermodynamic data in the Nagra/PSI-Thermodynamic Database. When used with the GEMS thermodynamic code, thermodynamic modelling can be performed at temperatures different from the standard temperature of 25 C. GEMS calculates thermodynamic equilibrium by minimizing the Gibbs free energy of the system. Alternatively, thermodynamic equilibrium can also be calculated by solving a nonlinear system of mass balance equations and mass action equations, as is done in PHREEQC. A PHREEQC-database for the cement systems at temperatures different from 25 C is derived from the thermodynamic parameters and models from GEMS. A number of benchmark simulations using PHREEQC and GEM-Selektor were done to verify the implementation of the CEMDATA07 database in PHREEQC-databases. Simulations address a series of reactions that are relevant to the assessment of long-term cement and concrete durability. Verification calculations were performed for different systems with increasing complexity: CaO-SiO 2 -CO 2 , CaO-Al 2 O 3 -SO 3 -CO 2 , and CaO-SiO 2 -Al 2 O 3 -Fe 2 O 3 -MgO-SO 3 -CO 2 . Three types of chemical degradation processes were simulated: (1) carbonation by adding CO 2 to the bulk composition, (2) sulphate attack by adding SO 3 to the bulk composition, and (3) decalcification/leaching by putting the cement solid phase sequentially in contact with pure water. An excellent agreement between the simulations with GEMS and PHREEQC was obtained

ARTI Refrigerant Database

Energy Technology Data Exchange (ETDEWEB)

Cain, J.M. (Calm (James M.), Great Falls, VA (United States))

1993-04-30

The Refrigerant Database consolidates and facilitates access to information to assist industry in developing equipment using alternative refrigerants. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern. The database provides bibliographic citations and abstracts for publications that may be useful in research and design of air-conditioning and refrigeration equipment. The complete documents are not included. The database identifies sources of specific information on R-32, R-123, R-124, R-125, R-134, R-134a, R-141b, R-142b, R-143a, R-152a, R-245ca, R-290 (propane), R-717 (ammonia), ethers, and others as well as azeotropic and zeotropic blends of these fluids. It addresses lubricants including alkylbenzene, polyalkylene glycol, ester, and other synthetics as well as mineral oils. It also references documents addressing compatibility of refrigerants and lubricants with metals, plastics, elastomers, motor insulation, and other materials used in refrigerant circuits. Incomplete citations or abstracts are provided for some documents to accelerate availability of the information and will be completed or replaced in future updates.

ARTI refrigerant database

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M.

1997-02-01

The Refrigerant Database is an information system on alternative refrigerants, associated lubricants, and their use in air conditioning and refrigeration. It consolidates and facilitates access to property, compatibility, environmental, safety, application and other information. It provides corresponding information on older refrigerants, to assist manufacturers and those using alterative refrigerants, to make comparisons and determine differences. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern. The database provides bibliographic citations and abstracts for publications that may be useful in research and design of air-conditioning and refrigeration equipment. The complete documents are not included, though some may be added at a later date. The database identifies sources of specific information on various refrigerants. It addresses lubricants including alkylbenzene, polyalkylene glycol, polyolester, and other synthetics as well as mineral oils. It also references documents addressing compatibility of refrigerants and lubricants with metals, plastics, elastomers, motor insulation, and other materials used in refrigerant circuits. Incomplete citations or abstracts are provided for some documents. They are included to accelerate availability of the information and will be completed or replaced in future updates.

Coverage and quality: A comparison of Web of Science and Scopus databases for reporting faculty nursing publication metrics.

Science.gov (United States)

Powell, Kimberly R; Peterson, Shenita R

Web of Science and Scopus are the leading databases of scholarly impact. Recent studies outside the field of nursing report differences in journal coverage and quality. A comparative analysis of nursing publications reported impact. Journal coverage by each database for the field of nursing was compared. Additionally, publications by 2014 nursing faculty were collected in both databases and compared for overall coverage and reported quality, as modeled by Scimajo Journal Rank, peer review status, and MEDLINE inclusion. Individual author impact, modeled by the h-index, was calculated by each database for comparison. Scopus offered significantly higher journal coverage. For 2014 faculty publications, 100% of journals were found in Scopus, Web of Science offered 82%. No significant difference was found in the quality of reported journals. Author h-index was found to be higher in Scopus. When reporting faculty publications and scholarly impact, academic nursing programs may be better represented by Scopus, without compromising journal quality. Programs with strong interdisciplinary work should examine all areas of strength to ensure appropriate coverage. Copyright © 2017 Elsevier Inc. All rights reserved.

New free Danish online (Q)SAR predictions database with >600,000 substances

DEFF Research Database (Denmark)

Wedebye, Eva Bay; Dybdahl, Marianne; Reffstrup, Trine Klein

Since 2005 the Danish (Q)SAR Database has been freely available on the Internet. It is a tool that allows single chemical substance profiling and screenings based on predicted hazard information. The database is also included in the OECD (Q)SAR Application Toolbox which is used worldwide...... by regulators and industry. A lot of progress in (Q)SAR model development, application and documentation has been made since the publication in 2005. A new and completely rebuild online (Q)SAR predictions database was therefore published in November 2015 at http://qsar.food.dtu.dk. The number of chemicals...... in the database has been expanded from 185,000 to >600,000. As far as possible all organic single constituent substances that were pre-registered under REACH have been included in the new structure set. The new Danish (Q)SAR Database includes estimates from more than 200 (Q)SARs covering a wide range of hazardous...

Database proton NMR chemical shifts for RNA signal assignment and validation

Energy Technology Data Exchange (ETDEWEB)

Barton, Shawn; Heng Xiao [University of Maryland, Baltimore County, Howard Hughes Medical Institute (United States); Johnson, Bruce A., E-mail: bruce@onemoonscientific.com [University of Maryland, Baltimore County, Department of Chemistry and Biochemistry (United States); Summers, Michael F., E-mail: summers@hhmi.umbc.edu [University of Maryland, Baltimore County, Howard Hughes Medical Institute (United States)

2013-01-15

The Biological Magnetic Resonance Data Bank contains NMR chemical shift depositions for 132 RNAs and RNA-containing complexes. We have analyzed the {sup 1}H NMR chemical shifts reported for non-exchangeable protons of residues that reside within A-form helical regions of these RNAs. The analysis focused on the central base pair within a stretch of three adjacent base pairs (BP triplets), and included both Watson-Crick (WC; G:C, A:U) and G:U wobble pairs. Chemical shift values were included for all 4{sup 3} possible WC-BP triplets, as well as 137 additional triplets that contain one or more G:U wobbles. Sequence-dependent chemical shift correlations were identified, including correlations involving terminating base pairs within the triplets and canonical and non-canonical structures adjacent to the BP triplets (i.e. bulges, loops, WC and non-WC BPs), despite the fact that the NMR data were obtained under different conditions of pH, buffer, ionic strength, and temperature. A computer program (RNAShifts) was developed that enables convenient comparison of RNA {sup 1}H NMR assignments with database predictions, which should facilitate future signal assignment/validation efforts and enable rapid identification of non-canonical RNA structures and RNA-ligand/protein interaction sites.

A public database of macromolecular diffraction experiments.

Science.gov (United States)

Grabowski, Marek; Langner, Karol M; Cymborowski, Marcin; Porebski, Przemyslaw J; Sroka, Piotr; Zheng, Heping; Cooper, David R; Zimmerman, Matthew D; Elsliger, Marc André; Burley, Stephen K; Minor, Wladek

2016-11-01

The low reproducibility of published experimental results in many scientific disciplines has recently garnered negative attention in scientific journals and the general media. Public transparency, including the availability of `raw' experimental data, will help to address growing concerns regarding scientific integrity. Macromolecular X-ray crystallography has led the way in requiring the public dissemination of atomic coordinates and a wealth of experimental data, making the field one of the most reproducible in the biological sciences. However, there remains no mandate for public disclosure of the original diffraction data. The Integrated Resource for Reproducibility in Macromolecular Crystallography (IRRMC) has been developed to archive raw data from diffraction experiments and, equally importantly, to provide related metadata. Currently, the database of our resource contains data from 2920 macromolecular diffraction experiments (5767 data sets), accounting for around 3% of all depositions in the Protein Data Bank (PDB), with their corresponding partially curated metadata. IRRMC utilizes distributed storage implemented using a federated architecture of many independent storage servers, which provides both scalability and sustainability. The resource, which is accessible via the web portal at http://www.proteindiffraction.org, can be searched using various criteria. All data are available for unrestricted access and download. The resource serves as a proof of concept and demonstrates the feasibility of archiving raw diffraction data and associated metadata from X-ray crystallographic studies of biological macromolecules. The goal is to expand this resource and include data sets that failed to yield X-ray structures in order to facilitate collaborative efforts that will improve protein structure-determination methods and to ensure the availability of `orphan' data left behind for various reasons by individual investigators and/or extinct structural genomics

Protein backbone chemical shifts predicted from searching a database for torsion angle and sequence homology

International Nuclear Information System (INIS)

Shen Yang; Bax, Ad

2007-01-01

Chemical shifts of nuclei in or attached to a protein backbone are exquisitely sensitive to their local environment. A computer program, SPARTA, is described that uses this correlation with local structure to predict protein backbone chemical shifts, given an input three-dimensional structure, by searching a newly generated database for triplets of adjacent residues that provide the best match in φ/ψ/χ 1 torsion angles and sequence similarity to the query triplet of interest. The database contains 15 N, 1 H N , 1 H α , 13 C α , 13 C β and 13 C' chemical shifts for 200 proteins for which a high resolution X-ray (≤2.4 A) structure is available. The relative importance of the weighting factors for the φ/ψ/χ 1 angles and sequence similarity was optimized empirically. The weighted, average secondary shifts of the central residues in the 20 best-matching triplets, after inclusion of nearest neighbor, ring current, and hydrogen bonding effects, are used to predict chemical shifts for the protein of known structure. Validation shows good agreement between the SPARTA-predicted and experimental shifts, with standard deviations of 2.52, 0.51, 0.27, 0.98, 1.07 and 1.08 ppm for 15 N, 1 H N , 1 H α , 13 C α , 13 C β and 13 C', respectively, including outliers

The reactive metabolite target protein database (TPDB – a web-accessible resource

Directory of Open Access Journals (Sweden)

Dong Yinghua

2007-03-01

Full Text Available Abstract Background The toxic effects of many simple organic compounds stem from their biotransformation to chemically reactive metabolites which bind covalently to cellular proteins. To understand the mechanisms of cytotoxic responses it may be important to know which proteins become adducted and whether some may be common targets of multiple toxins. The literature of this field is widely scattered but expanding rapidly, suggesting the need for a comprehensive, searchable database of reactive metabolite target proteins. Description The Reactive Metabolite Target Protein Database (TPDB is a comprehensive, curated, searchable, documented compilation of publicly available information on the protein targets of reactive metabolites of 18 well-studied chemicals and drugs of known toxicity. TPDB software enables i string searches for author names and proteins names/synonyms, ii more complex searches by selecting chemical compound, animal species, target tissue and protein names/synonyms from pull-down menus, and iii commonality searches over multiple chemicals. Tabulated search results provide information, references and links to other databases. Conclusion The TPDB is a unique on-line compilation of information on the covalent modification of cellular proteins by reactive metabolites of chemicals and drugs. Its comprehensiveness and searchability should facilitate the elucidation of mechanisms of reactive metabolite toxicity. The database is freely available at http://tpdb.medchem.ku.edu/tpdb.html

Development of a Publicly Available, Comprehensive Database of Fiber and Health Outcomes: Rationale and Methods.

Directory of Open Access Journals (Sweden)

Kara A Livingston

Full Text Available Dietary fiber is a broad category of compounds historically defined as partially or completely indigestible plant-based carbohydrates and lignin with, more recently, the additional criteria that fibers incorporated into foods as additives should demonstrate functional human health outcomes to receive a fiber classification. Thousands of research studies have been published examining fibers and health outcomes.(1 Develop a database listing studies testing fiber and physiological health outcomes identified by experts at the Ninth Vahouny Conference; (2 Use evidence mapping methodology to summarize this body of literature. This paper summarizes the rationale, methodology, and resulting database. The database will help both scientists and policy-makers to evaluate evidence linking specific fibers with physiological health outcomes, and identify missing information.To build this database, we conducted a systematic literature search for human intervention studies published in English from 1946 to May 2015. Our search strategy included a broad definition of fiber search terms, as well as search terms for nine physiological health outcomes identified at the Ninth Vahouny Fiber Symposium. Abstracts were screened using a priori defined eligibility criteria and a low threshold for inclusion to minimize the likelihood of rejecting articles of interest. Publications then were reviewed in full text, applying additional a priori defined exclusion criteria. The database was built and published on the Systematic Review Data Repository (SRDR™, a web-based, publicly available application.A fiber database was created. This resource will reduce the unnecessary replication of effort in conducting systematic reviews by serving as both a central database archiving PICO (population, intervention, comparator, outcome data on published studies and as a searchable tool through which this data can be extracted and updated.

A Public Database of Memory and Naive B-Cell Receptor Sequences.

Directory of Open Access Journals (Sweden)

William S DeWitt

Full Text Available The vast diversity of B-cell receptors (BCR and secreted antibodies enables the recognition of, and response to, a wide range of epitopes, but this diversity has also limited our understanding of humoral immunity. We present a public database of more than 37 million unique BCR sequences from three healthy adult donors that is many fold deeper than any existing resource, together with a set of online tools designed to facilitate the visualization and analysis of the annotated data. We estimate the clonal diversity of the naive and memory B-cell repertoires of healthy individuals, and provide a set of examples that illustrate the utility of the database, including several views of the basic properties of immunoglobulin heavy chain sequences, such as rearrangement length, subunit usage, and somatic hypermutation positions and dynamics.

A Public Database of Memory and Naive B-Cell Receptor Sequences.

Science.gov (United States)

DeWitt, William S; Lindau, Paul; Snyder, Thomas M; Sherwood, Anna M; Vignali, Marissa; Carlson, Christopher S; Greenberg, Philip D; Duerkopp, Natalie; Emerson, Ryan O; Robins, Harlan S

2016-01-01

The vast diversity of B-cell receptors (BCR) and secreted antibodies enables the recognition of, and response to, a wide range of epitopes, but this diversity has also limited our understanding of humoral immunity. We present a public database of more than 37 million unique BCR sequences from three healthy adult donors that is many fold deeper than any existing resource, together with a set of online tools designed to facilitate the visualization and analysis of the annotated data. We estimate the clonal diversity of the naive and memory B-cell repertoires of healthy individuals, and provide a set of examples that illustrate the utility of the database, including several views of the basic properties of immunoglobulin heavy chain sequences, such as rearrangement length, subunit usage, and somatic hypermutation positions and dynamics.

Public perception and attitude towards chemical industry park in Dalian, Bohai Rim.

Science.gov (United States)

He, Guizhen; Chen, Chunci; Zhang, Lei; Lu, Yonglong

2018-04-01

Recent decade has witnessed accelerating expansion of chemical industry and increasing conflicts between the local citizens, governmental authorities and project developers, especially in some coastal and port cities in China. Development and transformation of chemical industrial parks has been adopted as a national initiative recently. However, there is a paucity of research examining public perspectives on chemical industrial parks and their risks. Aiming to understand public perception, attitude, and response and the factors underlying the support/acceptance of chemical industry park, this paper investigated 418 residents neighboring to two chemical industrial parks, Dalian in Bohai Rim through face-to-face questionnaire survey. The results showed the knowledge of the respondents on the chemical industrial parks development was very limited. The respondents had complex perceptions on the environmental impacts, risks control, social-economic benefits, and problem awareness. The current levels of information disclosure and public participation were very low. The central governmental official (44.3%) was the most trustworthy group by the respondents. Only 5.5% and 23.2% of the respondents supported the construction of a new CIP nearby and far away their homes, whilst 13% thought new CIP project as acceptable. The spearman correlation analysis results showed a strong NIMBY effect (Not In My Backyard). Factor analysis results demonstrated five latent factors: knowledge, benefit, information, trust, and participation. Multiple linear regression analysis indicated how socio-demographic differences and five latent factors might impact on the support/acceptance of the chemical industrial parks. Education level, trust, information, and participation were significant predictors of public support/acceptance level. This study contributes to our limited knowledge and understanding of public sentiments to the chemical industry parks in China. Copyright © 2017 Elsevier Ltd

Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information

International Nuclear Information System (INIS)

Fritzsching, K. J.; Yang, Y.; Schmidt-Rohr, K.; Hong Mei

2013-01-01

We introduce a Python-based program that utilizes the large database of 13 C and 15 N chemical shifts in the Biological Magnetic Resonance Bank to rapidly predict the amino acid type and secondary structure from correlated chemical shifts. The program, called PACSYlite Unified Query (PLUQ), is designed to help assign peaks obtained from 2D 13 C– 13 C, 15 N– 13 C, or 3D 15 N– 13 C– 13 C magic-angle-spinning correlation spectra. We show secondary-structure specific 2D 13 C– 13 C correlation maps of all twenty amino acids, constructed from a chemical shift database of 262,209 residues. The maps reveal interesting conformation-dependent chemical shift distributions and facilitate searching of correlation peaks during amino-acid type assignment. Based on these correlations, PLUQ outputs the most likely amino acid types and the associated secondary structures from inputs of experimental chemical shifts. We test the assignment accuracy using four high-quality protein structures. Based on only the Cα and Cβ chemical shifts, the highest-ranked PLUQ assignments were 40–60 % correct in both the amino-acid type and the secondary structure. For three input chemical shifts (CO–Cα–Cβ or N–Cα–Cβ), the first-ranked assignments were correct for 60 % of the residues, while within the top three predictions, the correct assignments were found for 80 % of the residues. PLUQ and the chemical shift maps are expected to be useful at the first stage of sequential assignment, for combination with automated sequential assignment programs, and for highly disordered proteins for which secondary structure analysis is the main goal of structure determination.

20180318 - Sharing chemical structures with peer-reviewed publications. Are we there yet? (ACS Spring)

Science.gov (United States)

In the domain of chemistry one of the greatest benefits to publishing research is that data are shared. Unfortunately, the vast majority of chemical structure data remain locked up in document form, primarily as PDF files. Despite the explosive growth of online chemical databases...

SimShiftDB; local conformational restraints derived from chemical shift similarity searches on a large synthetic database

Energy Technology Data Exchange (ETDEWEB)

Ginzinger, Simon W. [Center of Applied Molecular Engineering, University of Salzburg, Department of Molecular Biology, Division of Bioinformatics (Austria)], E-mail: simon@came.sbg.ac.at; Coles, Murray [Max-Planck-Institute for Developmental Biology, Department of Protein Evolution (Germany)], E-mail: Murray.Coles@tuebingen.mpg.de

2009-03-15

We present SimShiftDB, a new program to extract conformational data from protein chemical shifts using structural alignments. The alignments are obtained in searches of a large database containing 13,000 structures and corresponding back-calculated chemical shifts. SimShiftDB makes use of chemical shift data to provide accurate results even in the case of low sequence similarity, and with even coverage of the conformational search space. We compare SimShiftDB to HHSearch, a state-of-the-art sequence-based search tool, and to TALOS, the current standard tool for the task. We show that for a significant fraction of the predicted similarities, SimShiftDB outperforms the other two methods. Particularly, the high coverage afforded by the larger database often allows predictions to be made for residues not involved in canonical secondary structure, where TALOS predictions are both less frequent and more error prone. Thus SimShiftDB can be seen as a complement to currently available methods.

SimShiftDB; local conformational restraints derived from chemical shift similarity searches on a large synthetic database

International Nuclear Information System (INIS)

Ginzinger, Simon W.; Coles, Murray

2009-01-01

We present SimShiftDB, a new program to extract conformational data from protein chemical shifts using structural alignments. The alignments are obtained in searches of a large database containing 13,000 structures and corresponding back-calculated chemical shifts. SimShiftDB makes use of chemical shift data to provide accurate results even in the case of low sequence similarity, and with even coverage of the conformational search space. We compare SimShiftDB to HHSearch, a state-of-the-art sequence-based search tool, and to TALOS, the current standard tool for the task. We show that for a significant fraction of the predicted similarities, SimShiftDB outperforms the other two methods. Particularly, the high coverage afforded by the larger database often allows predictions to be made for residues not involved in canonical secondary structure, where TALOS predictions are both less frequent and more error prone. Thus SimShiftDB can be seen as a complement to currently available methods

Databases in the fields of toxicology, occupational and environmental health at DIMDI

International Nuclear Information System (INIS)

Bystrich, E.

1993-01-01

DIMDI, the German Institute for Medical Documentation and Information, is a governmental institute and affiliated to the Federal Ministry for Health. It was founded in 1969 in Cologne. At present DIMDI hosts about seventy international and national bibliographic and factual databases in the field of biosciences, such as medicine, public health, pharmacology, toxicology, occupational and environmental health, nutrition, biology, psychology, sociology, sports, and agricultural sciences. The most important databases with toxicological and ecotoxicological information, which contain data useful for managers of chemical and nucelar power plants are the factual databases HSDB, ECDIN, SIGEDA, RTECS, and CCRIS, and the bibliographic databases TOXALL, ENVIROLINE, SCISEARCH, MEDLINE, EMBASE, and BIOSIS PREVIEWS. (orig.)

CheD: chemical database compilation tool, Internet server, and client for SQL servers.

Science.gov (United States)

Trepalin, S V; Yarkov, A V

2001-01-01

An efficient program, which runs on a personal computer, for the storage, retrieval, and processing of chemical information, is presented, The program can work both as a stand-alone application or in conjunction with a specifically written Web server application or with some standard SQL servers, e.g., Oracle, Interbase, and MS SQL. New types of data fields are introduced, e.g., arrays for spectral information storage, HTML and database links, and user-defined functions. CheD has an open architecture; thus, custom data types, controls, and services may be added. A WWW server application for chemical data retrieval features an easy and user-friendly installation on Windows NT or 95 platforms.

Exploring consumer exposure pathways and patterns of use for chemicals in the environment

DEFF Research Database (Denmark)

Dionisio, Kathie L.; Frame, Alicia M.; Goldsmith, Michael-Rock

2015-01-01

(CPCat), a new, publically available (http://actor.epa.gov/cpcat) database of information on chemicals mapped to “use categories” describing the usage or function of the chemical. CPCat was created by combining multiple and diverse sources of data on consumer- and industrial-process based chemical uses...

The Northwest Infrared (NWIR) gas-phase spectral database of industrial and environmental chemicals: Recent updates

Energy Technology Data Exchange (ETDEWEB)

Brauer, Carolyn S.; Johnson, Timothy J.; Blake, Thomas A.; Sharpe, Steven W.; Sams, Robert L.; Tonkyn, Russell G.

2014-05-22

With continuing improvements in both standoff- and point-sensing techniques, there is an ongoing need for high-quality infrared spectral databases. The Northwest Infrared Database (NWIR) contains quantitative, gas-phase infrared spectra of nearly 500 pure chemical species that can be used for a variety of applications such as atmospheric monitoring, biomass burning studies, etc. The data, recorded at 0.1 cm-1 resolution, are pressure broadened to one atmosphere (N2) in order to mimic atmospheric conditions. Each spectrum is a composite composed of multiple individual measurements. Recent updates to the database include over 60 molecules that are known or suspected biomass-burning effluents. Examples from this set of measurements will be presented and experimental details will be discussed in the context of the utility of NWIR for environmental applications.

Toxico-Cheminformatics: New and Expanding Public ...

Science.gov (United States)

High-throughput screening (HTS) technologies, along with efforts to improve public access to chemical toxicity information resources and to systematize older toxicity studies, have the potential to significantly improve information gathering efforts for chemical assessments and predictive capabilities in toxicology. Important developments include: 1) large and growing public resources that link chemical structures to biological activity and toxicity data in searchable format, and that offer more nuanced and varied representations of activity; 2) standardized relational data models that capture relevant details of chemical treatment and effects of published in vivo experiments; and 3) the generation of large amounts of new data from public efforts that are employing HTS technologies to probe a wide range of bioactivity and cellular processes across large swaths of chemical space. By annotating toxicity data with associated chemical structure information, these efforts link data across diverse study domains (e.g., ‘omics’, HTS, traditional toxicity studies), toxicity domains (carcinogenicity, developmental toxicity, neurotoxicity, immunotoxicity, etc) and database sources (EPA, FDA, NCI, DSSTox, PubChem, GEO, ArrayExpress, etc.). Public initiatives are developing systematized data models of toxicity study areas and introducing standardized templates, controlled vocabularies, hierarchical organization, and powerful relational searching capability across capt

Practical use of chemical shift databases for protein solid-state NMR: 2D chemical shift maps and amino-acid assignment with secondary-structure information

Energy Technology Data Exchange (ETDEWEB)

Fritzsching, K. J.; Yang, Y.; Schmidt-Rohr, K.; Hong Mei, E-mail: mhong@iastate.edu [Iowa State University, Department of Chemistry (United States)

2013-06-15

We introduce a Python-based program that utilizes the large database of {sup 13}C and {sup 15}N chemical shifts in the Biological Magnetic Resonance Bank to rapidly predict the amino acid type and secondary structure from correlated chemical shifts. The program, called PACSYlite Unified Query (PLUQ), is designed to help assign peaks obtained from 2D {sup 13}C-{sup 13}C, {sup 15}N-{sup 13}C, or 3D {sup 15}N-{sup 13}C-{sup 13}C magic-angle-spinning correlation spectra. We show secondary-structure specific 2D {sup 13}C-{sup 13}C correlation maps of all twenty amino acids, constructed from a chemical shift database of 262,209 residues. The maps reveal interesting conformation-dependent chemical shift distributions and facilitate searching of correlation peaks during amino-acid type assignment. Based on these correlations, PLUQ outputs the most likely amino acid types and the associated secondary structures from inputs of experimental chemical shifts. We test the assignment accuracy using four high-quality protein structures. Based on only the C{alpha} and C{beta} chemical shifts, the highest-ranked PLUQ assignments were 40-60 % correct in both the amino-acid type and the secondary structure. For three input chemical shifts (CO-C{alpha}-C{beta} or N-C{alpha}-C{beta}), the first-ranked assignments were correct for 60 % of the residues, while within the top three predictions, the correct assignments were found for 80 % of the residues. PLUQ and the chemical shift maps are expected to be useful at the first stage of sequential assignment, for combination with automated sequential assignment programs, and for highly disordered proteins for which secondary structure analysis is the main goal of structure determination.

ARTI refrigerant database. Quarterly report, March--May 1997

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M.

1997-05-01

The Refrigerant Database is an information system on alternative refrigerants, associated lubricants, and their use in air conditioning and refrigeration. It consolidates and facilitates access to property, compatibility, environmental, safety, application and other information. It provides corresponding information an older refrigerants, to assist manufacturers and those using alternative refrigerants, to make comparisons and determine differences. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern. The database provides bibliographic citations and abstracts for publications that may be useful in research and design of air-conditioning and refrigeration equipment. The complete documents are not included, though some may be added at a later date.

ExplorEnz: a MySQL database of the IUBMB enzyme nomenclature.

Science.gov (United States)

McDonald, Andrew G; Boyce, Sinéad; Moss, Gerard P; Dixon, Henry B F; Tipton, Keith F

2007-07-27

We describe the database ExplorEnz, which is the primary repository for EC numbers and enzyme data that are being curated on behalf of the IUBMB. The enzyme nomenclature is incorporated into many other resources, including the ExPASy-ENZYME, BRENDA and KEGG bioinformatics databases. The data, which are stored in a MySQL database, preserve the formatting of chemical and enzyme names. A simple, easy to use, web-based query interface is provided, along with an advanced search engine for more complex queries. The database is publicly available at http://www.enzyme-database.org. The data are available for download as SQL and XML files via FTP. ExplorEnz has powerful and flexible search capabilities and provides the scientific community with the most up-to-date version of the IUBMB Enzyme List.

Assessing the quality of life history information in publicly available databases.

Science.gov (United States)

Thorson, James T; Cope, Jason M; Patrick, Wesley S

2014-01-01

Single-species life history parameters are central to ecological research and management, including the fields of macro-ecology, fisheries science, and ecosystem modeling. However, there has been little independent evaluation of the precision and accuracy of the life history values in global and publicly available databases. We therefore develop a novel method based on a Bayesian errors-in-variables model that compares database entries with estimates from local experts, and we illustrate this process by assessing the accuracy and precision of entries in FishBase, one of the largest and oldest life history databases. This model distinguishes biases among seven life history parameters, two types of information available in FishBase (i.e., published values and those estimated from other parameters), and two taxa (i.e., bony and cartilaginous fishes) relative to values from regional experts in the United States, while accounting for additional variance caused by sex- and region-specific life history traits. For published values in FishBase, the model identifies a small positive bias in natural mortality and negative bias in maximum age, perhaps caused by unacknowledged mortality caused by fishing. For life history values calculated by FishBase, the model identified large and inconsistent biases. The model also demonstrates greatest precision for body size parameters, decreased precision for values derived from geographically distant populations, and greatest between-sex differences in age at maturity. We recommend that our bias and precision estimates be used in future errors-in-variables models as a prior on measurement errors. This approach is broadly applicable to global databases of life history traits and, if used, will encourage further development and improvements in these databases.

ARTI refrigerant database

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M. [Calm (James M.), Great Falls, VA (United States)

1998-08-01

The Refrigerant Database is an information system on alternative refrigerants, associated lubricants, and their use in air conditioning and refrigeration. It consolidates and facilitates access to property, compatibility, environmental, safety, application and other information. It provides corresponding information on older refrigerants, to assist manufactures and those using alternative refrigerants, to make comparisons and determine differences. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern. The database provides bibliographic citations and abstracts for publications that may be useful in research and design of air-conditioning and refrigeration equipment. The complete documents are not included, though some may be added at a later date. The database identifies sources of specific information on many refrigerants including propane, ammonia, water, carbon dioxide, propylene, ethers, and others as well as azeotropic and zeotropic blends of these fluids. It addresses lubricants including alkylbenzene, polyalkylene glycol, polyolester, and other synthetics as well as mineral oils. It also references documents addressing compatibility of refrigerants and lubricants with metals, plastics, elastomers, motor insulation, and other materials used in refrigerant circuits. Incomplete citations or abstracts are provided for some documents. They are included to accelerate availability of the information and will be completed or replaced in future updates.

JICST Factual Database(2)

Science.gov (United States)

Araki, Keisuke

The computer programme, which builds atom-bond connection tables from nomenclatures, is developed. Chemical substances with their nomenclature and varieties of trivial names or experimental code numbers are inputted. The chemical structures of the database are stereospecifically stored and are able to be searched and displayed according to stereochemistry. Source data are from laws and regulations of Japan, RTECS of US and so on. The database plays a central role within the integrated fact database service of JICST and makes interrelational retrieval possible.

Text mining effectively scores and ranks the literature for improving chemical-gene-disease curation at the comparative toxicogenomics database.

Directory of Open Access Journals (Sweden)

Allan Peter Davis

Full Text Available The Comparative Toxicogenomics Database (CTD; http://ctdbase.org/ is a public resource that curates interactions between environmental chemicals and gene products, and their relationships to diseases, as a means of understanding the effects of environmental chemicals on human health. CTD provides a triad of core information in the form of chemical-gene, chemical-disease, and gene-disease interactions that are manually curated from scientific articles. To increase the efficiency, productivity, and data coverage of manual curation, we have leveraged text mining to help rank and prioritize the triaged literature. Here, we describe our text-mining process that computes and assigns each article a document relevancy score (DRS, wherein a high DRS suggests that an article is more likely to be relevant for curation at CTD. We evaluated our process by first text mining a corpus of 14,904 articles triaged for seven heavy metals (cadmium, cobalt, copper, lead, manganese, mercury, and nickel. Based upon initial analysis, a representative subset corpus of 3,583 articles was then selected from the 14,094 articles and sent to five CTD biocurators for review. The resulting curation of these 3,583 articles was analyzed for a variety of parameters, including article relevancy, novel data content, interaction yield rate, mean average precision, and biological and toxicological interpretability. We show that for all measured parameters, the DRS is an effective indicator for scoring and improving the ranking of literature for the curation of chemical-gene-disease information at CTD. Here, we demonstrate how fully incorporating text mining-based DRS scoring into our curation pipeline enhances manual curation by prioritizing more relevant articles, thereby increasing data content, productivity, and efficiency.

Text Mining Effectively Scores and Ranks the Literature for Improving Chemical-Gene-Disease Curation at the Comparative Toxicogenomics Database

Science.gov (United States)

Johnson, Robin J.; Lay, Jean M.; Lennon-Hopkins, Kelley; Saraceni-Richards, Cynthia; Sciaky, Daniela; Murphy, Cynthia Grondin; Mattingly, Carolyn J.

2013-01-01

The Comparative Toxicogenomics Database (CTD; http://ctdbase.org/) is a public resource that curates interactions between environmental chemicals and gene products, and their relationships to diseases, as a means of understanding the effects of environmental chemicals on human health. CTD provides a triad of core information in the form of chemical-gene, chemical-disease, and gene-disease interactions that are manually curated from scientific articles. To increase the efficiency, productivity, and data coverage of manual curation, we have leveraged text mining to help rank and prioritize the triaged literature. Here, we describe our text-mining process that computes and assigns each article a document relevancy score (DRS), wherein a high DRS suggests that an article is more likely to be relevant for curation at CTD. We evaluated our process by first text mining a corpus of 14,904 articles triaged for seven heavy metals (cadmium, cobalt, copper, lead, manganese, mercury, and nickel). Based upon initial analysis, a representative subset corpus of 3,583 articles was then selected from the 14,094 articles and sent to five CTD biocurators for review. The resulting curation of these 3,583 articles was analyzed for a variety of parameters, including article relevancy, novel data content, interaction yield rate, mean average precision, and biological and toxicological interpretability. We show that for all measured parameters, the DRS is an effective indicator for scoring and improving the ranking of literature for the curation of chemical-gene-disease information at CTD. Here, we demonstrate how fully incorporating text mining-based DRS scoring into our curation pipeline enhances manual curation by prioritizing more relevant articles, thereby increasing data content, productivity, and efficiency. PMID:23613709

Public Health Risk Conditioned by Chemical Composition of Ground Water

Science.gov (United States)

Yankovich, E.; Osipova, N.; Yankovich, K.; Matveenko, I.

2016-03-01

The article studies the public health potential risk originated from water consumption and estimated on the basis of the groundwater chemical composition. We have processed the results of chemical groundwater analysis in different aquifers of Tomsk district (Tomsk Oblast, Russia). More than 8400 samples of chemical groundwater analyses were taken during long-term observation period. Human health risk assessment of exposure to contaminants in drinking water was performed in accordance with the risk assessment guidance for public health concerning chemical pollution of the environment (Russian reference number: 2.1.10.1920-04-M, 2004). Identified potential risks were estimated for consuming water of each aquifer. The comparative analysis of water quality of different aquifers was performed on the basis of the risk coefficient of the total non-carcinogenic effects. The non-carcinogenic risk for the health of the Tomsk district population due to groundwater consumption without prior sanitary treatment was admitted acceptable. A rather similar picture is observed for all aquifers, although deeper aquifers show lower hazard coefficients.

The CAPEC Database

DEFF Research Database (Denmark)

Nielsen, Thomas Lund; Abildskov, Jens; Harper, Peter Mathias

2001-01-01

in the compound. This classification makes the CAPEC database a very useful tool, for example, in the development of new property models, since properties of chemically similar compounds are easily obtained. A program with efficient search and retrieval functions of properties has been developed.......The Computer-Aided Process Engineering Center (CAPEC) database of measured data was established with the aim to promote greater data exchange in the chemical engineering community. The target properties are pure component properties, mixture properties, and special drug solubility data....... The database divides pure component properties into primary, secondary, and functional properties. Mixture properties are categorized in terms of the number of components in the mixture and the number of phases present. The compounds in the database have been classified on the basis of the functional groups...

A spatial national health facility database for public health sector planning in Kenya in 2008

Directory of Open Access Journals (Sweden)

Gething Peter W

2009-03-01

Full Text Available Abstract Background Efforts to tackle the enormous burden of ill-health in low-income countries are hampered by weak health information infrastructures that do not support appropriate planning and resource allocation. For health information systems to function well, a reliable inventory of health service providers is critical. The spatial referencing of service providers to allow their representation in a geographic information system is vital if the full planning potential of such data is to be realized. Methods A disparate series of contemporary lists of health service providers were used to update a public health facility database of Kenya last compiled in 2003. These new lists were derived primarily through the national distribution of antimalarial and antiretroviral commodities since 2006. A combination of methods, including global positioning systems, was used to map service providers. These spatially-referenced data were combined with high-resolution population maps to analyze disparity in geographic access to public health care. Findings The updated 2008 database contained 5,334 public health facilities (67% ministry of health; 28% mission and nongovernmental organizations; 2% local authorities; and 3% employers and other ministries. This represented an overall increase of 1,862 facilities compared to 2003. Most of the additional facilities belonged to the ministry of health (79% and the majority were dispensaries (91%. 93% of the health facilities were spatially referenced, 38% using global positioning systems compared to 21% in 2003. 89% of the population was within 5 km Euclidean distance to a public health facility in 2008 compared to 71% in 2003. Over 80% of the population outside 5 km of public health service providers was in the sparsely settled pastoralist areas of the country. Conclusion We have shown that, with concerted effort, a relatively complete inventory of mapped health services is possible with enormous potential for

A spatial national health facility database for public health sector planning in Kenya in 2008.

Science.gov (United States)

Noor, Abdisalan M; Alegana, Victor A; Gething, Peter W; Snow, Robert W

2009-03-06

Efforts to tackle the enormous burden of ill-health in low-income countries are hampered by weak health information infrastructures that do not support appropriate planning and resource allocation. For health information systems to function well, a reliable inventory of health service providers is critical. The spatial referencing of service providers to allow their representation in a geographic information system is vital if the full planning potential of such data is to be realized. A disparate series of contemporary lists of health service providers were used to update a public health facility database of Kenya last compiled in 2003. These new lists were derived primarily through the national distribution of antimalarial and antiretroviral commodities since 2006. A combination of methods, including global positioning systems, was used to map service providers. These spatially-referenced data were combined with high-resolution population maps to analyze disparity in geographic access to public health care. The updated 2008 database contained 5,334 public health facilities (67% ministry of health; 28% mission and nongovernmental organizations; 2% local authorities; and 3% employers and other ministries). This represented an overall increase of 1,862 facilities compared to 2003. Most of the additional facilities belonged to the ministry of health (79%) and the majority were dispensaries (91%). 93% of the health facilities were spatially referenced, 38% using global positioning systems compared to 21% in 2003. 89% of the population was within 5 km Euclidean distance to a public health facility in 2008 compared to 71% in 2003. Over 80% of the population outside 5 km of public health service providers was in the sparsely settled pastoralist areas of the country. We have shown that, with concerted effort, a relatively complete inventory of mapped health services is possible with enormous potential for improving planning. Expansion in public health care in Kenya has

Toward public volume database management: a case study of NOVA, the National Online Volumetric Archive

Science.gov (United States)

Fletcher, Alex; Yoo, Terry S.

2004-04-01

Public databases today can be constructed with a wide variety of authoring and management structures. The widespread appeal of Internet search engines suggests that public information be made open and available to common search strategies, making accessible information that would otherwise be hidden by the infrastructure and software interfaces of a traditional database management system. We present the construction and organizational details for managing NOVA, the National Online Volumetric Archive. As an archival effort of the Visible Human Project for supporting medical visualization research, archiving 3D multimodal radiological teaching files, and enhancing medical education with volumetric data, our overall database structure is simplified; archives grow by accruing information, but seldom have to modify, delete, or overwrite stored records. NOVA is being constructed and populated so that it is transparent to the Internet; that is, much of its internal structure is mirrored in HTML allowing internet search engines to investigate, catalog, and link directly to the deep relational structure of the collection index. The key organizational concept for NOVA is the Image Content Group (ICG), an indexing strategy for cataloging incoming data as a set structure rather than by keyword management. These groups are managed through a series of XML files and authoring scripts. We cover the motivation for Image Content Groups, their overall construction, authorship, and management in XML, and the pilot results for creating public data repositories using this strategy.

Databases and their application

NARCIS (Netherlands)

Grimm, E.C.; Bradshaw, R.H.W; Brewer, S.; Flantua, S.; Giesecke, T.; Lézine, A.M.; Takahara, H.; Williams, J.W.,Jr; Elias, S.A.; Mock, C.J.

2013-01-01

During the past 20 years, several pollen database cooperatives have been established. These databases are now constituent databases of the Neotoma Paleoecology Database, a public domain, multiproxy, relational database designed for Quaternary-Pliocene fossil data and modern surface samples. The

Consumer Product Category Database

Data.gov (United States)

U.S. Environmental Protection Agency — The Chemical and Product Categories database (CPCat) catalogs the use of over 40,000 chemicals and their presence in different consumer products. The chemical use...

CHEMICAL STORAGE: MYTHS VERSUS REALITY

International Nuclear Information System (INIS)

Simmons, F.

2007-01-01

A large number of resources explaining proper chemical storage are available. These resources include books, databases/tables, and articles that explain various aspects of chemical storage including compatible chemical storage, signage, and regulatory requirements. Another source is the chemical manufacturer or distributor who provides storage information in the form of icons or color coding schemes on container labels. Despite the availability of these resources, chemical accidents stemming from improper storage, according to recent reports (1) (2), make up almost 25% of all chemical accidents. This relatively high percentage of chemical storage accidents suggests that these publications and color coding schemes although helpful, still provide incomplete information that may not completely mitigate storage risks. This manuscript will explore some ways published storage information may be incomplete, examine the associated risks, and suggest methods to help further eliminate chemical storage risks

Expansion of ARAC for chemical releases

International Nuclear Information System (INIS)

Baskett, R.L.; Blair, M.D.; Foster, C.S.; Taylor, A.G.

1997-01-01

In 1996 the Atmospheric Release Advisory Capability (ARAC) at Lawrence Livermore National Laboratory (LLNL) completed an effort to expand its national emergency response modeling system for chemical releases. Key components of the new capability include the integration of (1) an extensive chemical property database, (2) source modeling for tanks and evaporating pools, (3) denser-than-air dispersion, (4) public exposure guidelines, and (5) an interactive graphical user interface (GUI). Recent use and the future of the new capability are also discussed

Reusable data in public health data-bases-problems encountered in Danish Children's Database.

Science.gov (United States)

Høstgaard, Anna Marie; Pape-Haugaard, Louise

2012-01-01

Denmark have unique health informatics databases e.g. "The Children's Database", which since 2009 holds data on all Danish children from birth until 17 years of age. In the current set-up a number of potential sources of errors exist - both technical and human-which means that the data is flawed. This gives rise to erroneous statistics and makes the data unsuitable for research purposes. In order to make the data usable, it is necessary to develop new methods for validating the data generation process at the municipal/regional/national level. In the present ongoing research project, two research areas are combined: Public Health Informatics and Computer Science, and both ethnographic as well as system engineering research methods are used. The project is expected to generate new generic methods and knowledge about electronic data collection and transmission in different social contexts and by different social groups and thus to be of international importance, since this is sparsely documented in the Public Health Informatics perspective. This paper presents the preliminary results, which indicate that health information technology used ought to be subject for redesign, where a thorough insight into the work practices should be point of departure.

Exploring consumer exposure pathways and patterns of use for chemicals in the environment.

Science.gov (United States)

Dionisio, Kathie L; Frame, Alicia M; Goldsmith, Michael-Rock; Wambaugh, John F; Liddell, Alan; Cathey, Tommy; Smith, Doris; Vail, James; Ernstoff, Alexi S; Fantke, Peter; Jolliet, Olivier; Judson, Richard S

2015-01-01

Humans are exposed to thousands of chemicals in the workplace, home, and via air, water, food, and soil. A major challenge in estimating chemical exposures is to understand which chemicals are present in these media and microenvironments. Here we describe the Chemical/Product Categories Database (CPCat), a new, publically available (http://actor.epa.gov/cpcat) database of information on chemicals mapped to "use categories" describing the usage or function of the chemical. CPCat was created by combining multiple and diverse sources of data on consumer- and industrial-process based chemical uses from regulatory agencies, manufacturers, and retailers in various countries. The database uses a controlled vocabulary of 833 terms and a novel nomenclature to capture and streamline descriptors of chemical use for 43,596 chemicals from the various sources. Examples of potential applications of CPCat are provided, including identifying chemicals to which children may be exposed and to support prioritization of chemicals for toxicity screening. CPCat is expected to be a valuable resource for regulators, risk assessors, and exposure scientists to identify potential sources of human exposures and exposure pathways, particularly for use in high-throughput chemical exposure assessment.

Structure alerts for carcinogenicity, and the Salmonella assay system: a novel insight through the chemical relational databases technology.

Science.gov (United States)

Benigni, Romualdo; Bossa, Cecilia

2008-01-01

In the past decades, chemical carcinogenicity has been the object of mechanistic studies that have been translated into valuable experimental (e.g., the Salmonella assays system) and theoretical (e.g., compilations of structure alerts for chemical carcinogenicity) models. These findings remain the basis of the science and regulation of mutagens and carcinogens. Recent advances in the organization and treatment of large databases consisting of both biological and chemical information nowadays allows for a much easier and more refined view of data. This paper reviews recent analyses on the predictive performance of various lists of structure alerts, including a new compilation of alerts that combines previous work in an optimized form for computer implementation. The revised compilation is part of the Toxtree 1.50 software (freely available from the European Chemicals Bureau website). The use of structural alerts for the chemical biological profiling of a large database of Salmonella mutagenicity results is also reported. Together with being a repository of the science on the chemical biological interactions at the basis of chemical carcinogenicity, the SAs have a crucial role in practical applications for risk assessment, for: (a) description of sets of chemicals; (b) preliminary hazard characterization; (c) formation of categories for e.g., regulatory purposes; (d) generation of subsets of congeneric chemicals to be analyzed subsequently with QSAR methods; (e) priority setting. An important aspect of SAs as predictive toxicity tools is that they derive directly from mechanistic knowledge. The crucial role of mechanistic knowledge in the process of applying (Q)SAR considerations to risk assessment should be strongly emphasized. Mechanistic knowledge provides a ground for interaction and dialogue between model developers, toxicologists and regulators, and permits the integration of the (Q)SAR results into a wider regulatory framework, where different types of

Advancing Consumer Product Composition and Chemical ...

Science.gov (United States)

This presentation describes EPA efforts to collect, model, and measure publically available consumer product data for use in exposure assessment. The development of the ORD Chemicals and Products database will be described, as will machine-learning based models for predicting chemical function. Finally, the talk describes new mass spectrometry-based methods for measuring chemicals in formulation and articles. This presentation is an invited talk to the ICCA-LRI workshop "Fit-For-Purpose Exposure Assessments For Risk-Based Decision Making". The talk will share EPA efforts to characterize the components of consumer products for use in exposure assessment with the international exposure science community.

MyMolDB: a micromolecular database solution with open source and free components.

Science.gov (United States)

Xia, Bing; Tai, Zheng-Fu; Gu, Yu-Cheng; Li, Bang-Jing; Ding, Li-Sheng; Zhou, Yan

2011-10-01

To manage chemical structures in small laboratories is one of the important daily tasks. Few solutions are available on the internet, and most of them are closed source applications. The open-source applications typically have limited capability and basic cheminformatics functionalities. In this article, we describe an open-source solution to manage chemicals in research groups based on open source and free components. It has a user-friendly interface with the functions of chemical handling and intensive searching. MyMolDB is a micromolecular database solution that supports exact, substructure, similarity, and combined searching. This solution is mainly implemented using scripting language Python with a web-based interface for compound management and searching. Almost all the searches are in essence done with pure SQL on the database by using the high performance of the database engine. Thus, impressive searching speed has been archived in large data sets for no external Central Processing Unit (CPU) consuming languages were involved in the key procedure of the searching. MyMolDB is an open-source software and can be modified and/or redistributed under GNU General Public License version 3 published by the Free Software Foundation (Free Software Foundation Inc. The GNU General Public License, Version 3, 2007. Available at: http://www.gnu.org/licenses/gpl.html). The software itself can be found at http://code.google.com/p/mymoldb/. Copyright © 2011 Wiley Periodicals, Inc.

NREL: U.S. Life Cycle Inventory Database - About the LCI Database Project

Science.gov (United States)

About the LCI Database Project The U.S. Life Cycle Inventory (LCI) Database is a publicly available database that allows users to objectively review and compare analysis results that are based on similar source of critically reviewed LCI data through its LCI Database Project. NREL's High-Performance

ARTI refrigerant database

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M. [Calm (James M.), Great Falls, VA (United States)

1996-04-15

The Refrigerant Database is an information system on alternative refrigerants, associated lubricants, and their use in air conditioning and refrigeration. It consolidates and facilitates access to property, compatibility, environmental, safety, application and other information. It provides corresponding information on older refrigerants, to assist manufacturers and those using alternative refrigerants, to make comparisons and determine differences. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern. The database provides bibliographic citations and abstracts for publications that may be useful in research and design of air-conditioning and refrigeration equipment. The complete documents are not included, though some may be added at a later date. The database identifies sources of specific information on refrigerants. It addresses lubricants including alkylbenzene, polyalkylene glycol, polyolester, and other synthetics as well as mineral oils. It also references documents addressing compatibility of refrigerants and lubricants with metals, plastics, elastomers, motor insulation, and other materials used in refrigerant circuits. Incomplete citations or abstracts are provided for some documents. They are included to accelerate availability of the information and will be completed or replaced in future updates. Citations in this report are divided into the following topics: thermophysical properties; materials compatibility; lubricants and tribology; application data; safety; test and analysis methods; impacts; regulatory actions; substitute refrigerants; identification; absorption and adsorption; research programs; and miscellaneous documents. Information is also presented on ordering instructions for the computerized version.

About DNA databasing and investigative genetic analysis of externally visible characteristics: A public survey.

Science.gov (United States)

Zieger, Martin; Utz, Silvia

2015-07-01

During the last decade, DNA profiling and the use of DNA databases have become two of the most employed instruments of police investigations. This very rapid establishment of forensic genetics is yet far from being complete. In the last few years novel types of analyses have been presented to describe phenotypically a possible perpetrator. We conducted the present study among German speaking Swiss residents for two main reasons: firstly, we aimed at getting an impression of the public awareness and acceptance of the Swiss DNA database and the perception of a hypothetical DNA database containing all Swiss residents. Secondly, we wanted to get a broader picture of how people that are not working in the field of forensic genetics think about legal permission to establish phenotypic descriptions of alleged criminals by genetic means. Even though a significant number of study participants did not even know about the existence of the Swiss DNA database, its acceptance appears to be very high. Generally our results suggest that the current forensic use of DNA profiling is considered highly trustworthy. However, the acceptance of a hypothetical universal database would be only as low as about 30% among the 284 respondents to our study, mostly because people are concerned about the security of their genetic data, their privacy or a possible risk of abuse of such a database. Concerning the genetic analysis of externally visible characteristics and biogeographical ancestry, we discover a high degree of acceptance. The acceptance decreases slightly when precise characteristics are presented to the participants in detail. About half of the respondents would be in favor of the moderate use of physical traits analyses only for serious crimes threatening life, health or sexual integrity. The possible risk of discrimination and reinforcement of racism, as discussed by scholars from anthropology, bioethics, law, philosophy and sociology, is mentioned less frequently by the study

Computer-aided detection of pulmonary nodules: a comparative study using the public LIDC/IDRI database

International Nuclear Information System (INIS)

Jacobs, Colin; Prokop, Mathias; Rikxoort, Eva M. van; Ginneken, Bram van; Murphy, Keelin; Schaefer-Prokop, Cornelia M.

2016-01-01

To benchmark the performance of state-of-the-art computer-aided detection (CAD) of pulmonary nodules using the largest publicly available annotated CT database (LIDC/IDRI), and to show that CAD finds lesions not identified by the LIDC's four-fold double reading process. The LIDC/IDRI database contains 888 thoracic CT scans with a section thickness of 2.5 mm or lower. We report performance of two commercial and one academic CAD system. The influence of presence of contrast, section thickness, and reconstruction kernel on CAD performance was assessed. Four radiologists independently analyzed the false positive CAD marks of the best CAD system. The updated commercial CAD system showed the best performance with a sensitivity of 82 % at an average of 3.1 false positive detections per scan. Forty-five false positive CAD marks were scored as nodules by all four radiologists in our study. On the largest publicly available reference database for lung nodule detection in chest CT, the updated commercial CAD system locates the vast majority of pulmonary nodules at a low false positive rate. Potential for CAD is substantiated by the fact that it identifies pulmonary nodules that were not marked during the extensive four-fold LIDC annotation process. (orig.)

Is the risk from nanomaterials perceived as different from the risk of 'chemicals' by the Australian public?

Science.gov (United States)

Capon, Adam; Rolfe, Margaret; Gillespie, James; Smith, Wayne

2016-04-15

Manufactured nanomaterials in Australia are managed predominantly through existing chemical regulatory frameworks. Many Australian government regulators have suggested the framing of manufactured nanomaterials as 'chemicals' when communicating about manufactured nanomaterials to the general public. This paper aims to determine whether the Australian public perception of manufactured nanomaterials differs to that of 'chemicals', and to examine the relationship between attitudes towards chemicals and perceptions of nanomaterial risk. We undertook a computerised assisted telephone survey of the Australian public. Analysis was undertaken using descriptive, paired tests of proportion, paired t-test and logistic regression techniques. We explored perceptions of nanomaterial risk and their relationship to perceptions of chemical risk and 'chemical attitudes'. We found that the public perceives nanomaterials in a more favourable light than it does chemicals. Perception of risk from chemicals had the greatest association with perceived nanomaterial risk (adjusted odds ratios between 0.1 and 0.2) and that attitudes to chemicals were associated with perception of nanomaterial risk in some cases. Risk communicators and policy makers need to consider the differences and associations between nanomaterials and chemicals when addressing the regulatory aspects of nanomaterials with the public. This is relevant for communication strategies that attempt to normalise the risks from nanomaterials compared with those of chemicals, especially as nanomaterials are perceived to be less risky than chemicals.

A database of archived drilling records of the drill cuttings piles at the North West Hutton oil platform

International Nuclear Information System (INIS)

Marsh, Roy

2003-01-01

Drill cuttings piles are found underneath several hundred oil platforms in the North Sea, and are contaminated with hydrocarbons and chemical products. This study characterised the environmental risk posed by the cuttings pile at the North West Hutton (NWH) oil platform. Data on the drilling fluids and chemical products used over the platform's drilling history were transferred from archived well reports into a custom database, to which were added toxicological and safety data. Although the database contained many gaps, it established that only seven chemical products used at NWH were not in the lowest category of the Offshore Chemicals Notification Scheme, and were used in only small quantities. The study therefore supports the view that the main environmental risk posed by cuttings piles comes from hydrocarbon contamination. The (dated) well records could help future core sampling to be targeted at specific locations in the cuttings piles. Data from many platforms could also be pooled to determine generic 'discharge profiles.' Future study would benefit from the existence, in the public domain, of a standardised, 'legacy' database of chemical products

Exploring public databases to characterize urban flood risks in Amsterdam

Science.gov (United States)

Gaitan, Santiago; ten Veldhuis, Marie-claire; van de Giesen, Nick

2015-04-01

Cities worldwide are challenged by increasing urban flood risks. Precise and realistic measures are required to decide upon investment to reduce their impacts. Obvious flooding factors affecting flood risk include sewer systems performance and urban topography. However, currently implemented sewer and topographic models do not provide realistic predictions of local flooding occurrence during heavy rain events. Assessing other factors such as spatially distributed rainfall and socioeconomic characteristics may help to explain probability and impacts of urban flooding. Several public databases were analyzed: complaints about flooding made by citizens, rainfall depths (15 min and 100 Ha spatio-temporal resolution), grids describing number of inhabitants, income, and housing price (1Ha and 25Ha resolution); and buildings age. Data analysis was done using Python and GIS programming, and included spatial indexing of data, cluster analysis, and multivariate regression on the complaints. Complaints were used as a proxy to characterize flooding impacts. The cluster analysis, run for all the variables except the complaints, grouped part of the grid-cells of central Amsterdam into a highly differentiated group, covering 10% of the analyzed area, and accounting for 25% of registered complaints. The configuration of the analyzed variables in central Amsterdam coincides with a high complaint count. Remaining complaints were evenly dispersed along other groups. An adjusted R2 of 0.38 in the multivariate regression suggests that explaining power can improve if additional variables are considered. While rainfall intensity explained 4% of the incidence of complaints, population density and building age significantly explained around 20% each. Data mining of public databases proved to be a valuable tool to identify factors explaining variability in occurrence of urban pluvial flooding, though additional variables must be considered to fully explain flood risk variability.

BioWarehouse: a bioinformatics database warehouse toolkit.

Science.gov (United States)

Lee, Thomas J; Pouliot, Yannick; Wagner, Valerie; Gupta, Priyanka; Stringer-Calvert, David W J; Tenenbaum, Jessica D; Karp, Peter D

2006-03-23

This article addresses the problem of interoperation of heterogeneous bioinformatics databases. We introduce BioWarehouse, an open source toolkit for constructing bioinformatics database warehouses using the MySQL and Oracle relational database managers. BioWarehouse integrates its component databases into a common representational framework within a single database management system, thus enabling multi-database queries using the Structured Query Language (SQL) but also facilitating a variety of database integration tasks such as comparative analysis and data mining. BioWarehouse currently supports the integration of a pathway-centric set of databases including ENZYME, KEGG, and BioCyc, and in addition the UniProt, GenBank, NCBI Taxonomy, and CMR databases, and the Gene Ontology. Loader tools, written in the C and JAVA languages, parse and load these databases into a relational database schema. The loaders also apply a degree of semantic normalization to their respective source data, decreasing semantic heterogeneity. The schema supports the following bioinformatics datatypes: chemical compounds, biochemical reactions, metabolic pathways, proteins, genes, nucleic acid sequences, features on protein and nucleic-acid sequences, organisms, organism taxonomies, and controlled vocabularies. As an application example, we applied BioWarehouse to determine the fraction of biochemically characterized enzyme activities for which no sequences exist in the public sequence databases. The answer is that no sequence exists for 36% of enzyme activities for which EC numbers have been assigned. These gaps in sequence data significantly limit the accuracy of genome annotation and metabolic pathway prediction, and are a barrier for metabolic engineering. Complex queries of this type provide examples of the value of the data warehousing approach to bioinformatics research. BioWarehouse embodies significant progress on the database integration problem for bioinformatics.

Variations in clinicopathologic characteristics of thyroid cancer among racial ethnic groups: analysis of a large public city hospital and the SEER database.

Science.gov (United States)

Moo-Young, Tricia A; Panergo, Jessel; Wang, Chih E; Patel, Subhash; Duh, Hong Yan; Winchester, David J; Prinz, Richard A; Fogelfeld, Leon

2013-11-01

Clinicopathologic variables influence the treatment and prognosis of patients with thyroid cancer. A retrospective analysis of public hospital thyroid cancer database and the Surveillance, Epidemiology and End Results 17 database was conducted. Demographic, clinical, and pathologic data were compared across ethnic groups. Within the public hospital database, Hispanics versus non-Hispanic whites were younger and had more lymph node involvement (34% vs 17%, P ethnic groups. Similar findings were demonstrated within the Surveillance, Epidemiology and End Results database. African Americans aged ethnic groups. Such disparities persist within an equal-access health care system. These findings suggest that factors beyond socioeconomics may contribute to such differences. Copyright © 2013 Elsevier Inc. All rights reserved.

The NEA thermochemical database project. 30 years of accomplishments

International Nuclear Information System (INIS)

Ragoussi, Maria-Eleni; Brassinnes, Stephane

2015-01-01

The NEA Thermochemical Database (TDB) Project (www.oecd-nea.org/dbtdb/) provides a database of chemical thermodynamic values treating the most significant elements related to nuclear waste management. The work carried out since the initiation of TDB in 1984 has resulted in the publication of thirteen major reviews and a large set of selected values that have become an international reference in the field, as they are characterized for their accuracy, consistency and high quality. Herein, we describe the basis, scientific principles and organization of the TDB project, together with its evolution from its inception to the present organization as a joint undertaking under Article 5(b) of the Statute of the OECD Nuclear Energy Agency (NEA).

A statistical view of protein chemical synthesis using NCL and extended methodologies.

Science.gov (United States)

Agouridas, Vangelis; El Mahdi, Ouafâa; Cargoët, Marine; Melnyk, Oleg

2017-09-15

Native chemical ligation and extended methodologies are the most popular chemoselective reactions for protein chemical synthesis. Their combination with desulfurization techniques can give access to small or challenging proteins that are exploited in a large variety of research areas. In this report, we have conducted a statistical review of their use for protein chemical synthesis in order to provide a flavor of the recent trends and identify the most popular chemical tools used by protein chemists. To this end, a protein chemical synthesis (PCS) database (http://pcs-db.fr) was created by collecting a set of relevant data from more than 450 publications covering the period 1994-2017. A preliminary account of what this database tells us is presented in this report. Copyright © 2017 Elsevier Ltd. All rights reserved.

Software listing: CHEMTOX database

International Nuclear Information System (INIS)

Moskowitz, P.D.

1993-01-01

Initially launched in 1983, the CHEMTOX Database was among the first microcomputer databases containing hazardous chemical information. The database is used in many industries and government agencies in more than 17 countries. Updated quarterly, the CHEMTOX Database provides detailed environmental and safety information on 7500-plus hazardous substances covered by dozens of regulatory and advisory sources. This brief listing describes the method of accessing data and provides ordering information for those wishing to obtain the CHEMTOX Database

Toward a public analysis database for LHC new physics searches using M ADA NALYSIS 5

Science.gov (United States)

Dumont, B.; Fuks, B.; Kraml, S.; Bein, S.; Chalons, G.; Conte, E.; Kulkarni, S.; Sengupta, D.; Wymant, C.

2015-02-01

We present the implementation, in the MadAnalysis 5 framework, of several ATLAS and CMS searches for supersymmetry in data recorded during the first run of the LHC. We provide extensive details on the validation of our implementations and propose to create a public analysis database within this framework.

Entering new publication territory in chemoinformatics and chemical information science.

Science.gov (United States)

Bajorath, Jürgen

2015-01-01

The F1000Research publishing platform offers the opportunity to launch themed article collections as a part of its dynamic publication environment. The idea of article collections is further expanded through the generation of publication channels that focus on specific scientific areas or disciplines. This editorial introduces the Chemical Information Science channel of F1000Research designed to collate high-quality publications and foster a culture of open peer review. Articles will be selected by guest editor(s) and a group of experts, the channel Editorial Board, and subjected to open peer review.

75 FR 4402 - Notice of National Conversation on Public Health and Chemical Exposures Leadership Council...

Science.gov (United States)

2010-01-27

... National Conversation on Public Health and Chemical Exposures Leadership Council Conference Call Time and... the second meeting of the National Conversation on Public Health and Chemical Exposures Leadership... Leadership Council provides overall guidance to the National Conversation project and will be responsible for...

Privacy protection and public goods: building a genetic database for health research in Newfoundland and Labrador.

Science.gov (United States)

Kosseim, Patricia; Pullman, Daryl; Perrot-Daley, Astrid; Hodgkinson, Kathy; Street, Catherine; Rahman, Proton

2013-01-01

To provide a legal and ethical analysis of some of the implementation challenges faced by the Population Therapeutics Research Group (PTRG) at Memorial University (Canada), in using genealogical information offered by individuals for its genetics research database. This paper describes the unique historical and genetic characteristics of the Newfoundland and Labrador founder population, which gave rise to the opportunity for PTRG to build the Newfoundland Genealogy Database containing digitized records of all pre-confederation (1949) census records of the Newfoundland founder population. In addition to building the database, PTRG has developed the Heritability Analytics Infrastructure, a data management structure that stores genotype, phenotype, and pedigree information in a single database, and custom linkage software (KINNECT) to perform pedigree linkages on the genealogy database. A newly adopted legal regimen in Newfoundland and Labrador is discussed. It incorporates health privacy legislation with a unique research ethics statute governing the composition and activities of research ethics boards and, for the first time in Canada, elevating the status of national research ethics guidelines into law. The discussion looks at this integration of legal and ethical principles which provides a flexible and seamless framework for balancing the privacy rights and welfare interests of individuals, families, and larger societies in the creation and use of research data infrastructures as public goods. The complementary legal and ethical frameworks that now coexist in Newfoundland and Labrador provide the legislative authority, ethical legitimacy, and practical flexibility needed to find a workable balance between privacy interests and public goods. Such an approach may also be instructive for other jurisdictions as they seek to construct and use biobanks and related research platforms for genetic research.

Conformationally selective multidimensional chemical shift ranges in proteins from a PACSY database purged using intrinsic quality criteria

International Nuclear Information System (INIS)

Fritzsching, Keith J.; Hong, Mei; Schmidt-Rohr, Klaus

2016-01-01

We have determined refined multidimensional chemical shift ranges for intra-residue correlations ( 13 C– 13 C, 15 N– 13 C, etc.) in proteins, which can be used to gain type-assignment and/or secondary-structure information from experimental NMR spectra. The chemical-shift ranges are the result of a statistical analysis of the PACSY database of >3000 proteins with 3D structures (1,200,207 13 C chemical shifts and >3 million chemical shifts in total); these data were originally derived from the Biological Magnetic Resonance Data Bank. Using relatively simple non-parametric statistics to find peak maxima in the distributions of helix, sheet, coil and turn chemical shifts, and without the use of limited “hand-picked” data sets, we show that ∼94 % of the 13 C NMR data and almost all 15 N data are quite accurately referenced and assigned, with smaller standard deviations (0.2 and 0.8 ppm, respectively) than recognized previously. On the other hand, approximately 6 % of the 13 C chemical shift data in the PACSY database are shown to be clearly misreferenced, mostly by ca. −2.4 ppm. The removal of the misreferenced data and other outliers by this purging by intrinsic quality criteria (PIQC) allows for reliable identification of secondary maxima in the two-dimensional chemical-shift distributions already pre-separated by secondary structure. We demonstrate that some of these correspond to specific regions in the Ramachandran plot, including left-handed helix dihedral angles, reflect unusual hydrogen bonding, or are due to the influence of a following proline residue. With appropriate smoothing, significantly more tightly defined chemical shift ranges are obtained for each amino acid type in the different secondary structures. These chemical shift ranges, which may be defined at any statistical threshold, can be used for amino-acid type assignment and secondary-structure analysis of chemical shifts from intra-residue cross peaks by inspection or by using a

Conformationally selective multidimensional chemical shift ranges in proteins from a PACSY database purged using intrinsic quality criteria

Energy Technology Data Exchange (ETDEWEB)

Fritzsching, Keith J., E-mail: kfritzsc@brandeis.edu [Brandeis University, Department of Chemistry (United States); Hong, Mei [Massachusetts Institute of Technology, Department of Chemistry (United States); Schmidt-Rohr, Klaus, E-mail: srohr@brandeis.edu [Brandeis University, Department of Chemistry (United States)

2016-02-15

We have determined refined multidimensional chemical shift ranges for intra-residue correlations ({sup 13}C–{sup 13}C, {sup 15}N–{sup 13}C, etc.) in proteins, which can be used to gain type-assignment and/or secondary-structure information from experimental NMR spectra. The chemical-shift ranges are the result of a statistical analysis of the PACSY database of >3000 proteins with 3D structures (1,200,207 {sup 13}C chemical shifts and >3 million chemical shifts in total); these data were originally derived from the Biological Magnetic Resonance Data Bank. Using relatively simple non-parametric statistics to find peak maxima in the distributions of helix, sheet, coil and turn chemical shifts, and without the use of limited “hand-picked” data sets, we show that ∼94 % of the {sup 13}C NMR data and almost all {sup 15}N data are quite accurately referenced and assigned, with smaller standard deviations (0.2 and 0.8 ppm, respectively) than recognized previously. On the other hand, approximately 6 % of the {sup 13}C chemical shift data in the PACSY database are shown to be clearly misreferenced, mostly by ca. −2.4 ppm. The removal of the misreferenced data and other outliers by this purging by intrinsic quality criteria (PIQC) allows for reliable identification of secondary maxima in the two-dimensional chemical-shift distributions already pre-separated by secondary structure. We demonstrate that some of these correspond to specific regions in the Ramachandran plot, including left-handed helix dihedral angles, reflect unusual hydrogen bonding, or are due to the influence of a following proline residue. With appropriate smoothing, significantly more tightly defined chemical shift ranges are obtained for each amino acid type in the different secondary structures. These chemical shift ranges, which may be defined at any statistical threshold, can be used for amino-acid type assignment and secondary-structure analysis of chemical shifts from intra

BioWarehouse: a bioinformatics database warehouse toolkit

Directory of Open Access Journals (Sweden)

Stringer-Calvert David WJ

2006-03-01

Full Text Available Abstract Background This article addresses the problem of interoperation of heterogeneous bioinformatics databases. Results We introduce BioWarehouse, an open source toolkit for constructing bioinformatics database warehouses using the MySQL and Oracle relational database managers. BioWarehouse integrates its component databases into a common representational framework within a single database management system, thus enabling multi-database queries using the Structured Query Language (SQL but also facilitating a variety of database integration tasks such as comparative analysis and data mining. BioWarehouse currently supports the integration of a pathway-centric set of databases including ENZYME, KEGG, and BioCyc, and in addition the UniProt, GenBank, NCBI Taxonomy, and CMR databases, and the Gene Ontology. Loader tools, written in the C and JAVA languages, parse and load these databases into a relational database schema. The loaders also apply a degree of semantic normalization to their respective source data, decreasing semantic heterogeneity. The schema supports the following bioinformatics datatypes: chemical compounds, biochemical reactions, metabolic pathways, proteins, genes, nucleic acid sequences, features on protein and nucleic-acid sequences, organisms, organism taxonomies, and controlled vocabularies. As an application example, we applied BioWarehouse to determine the fraction of biochemically characterized enzyme activities for which no sequences exist in the public sequence databases. The answer is that no sequence exists for 36% of enzyme activities for which EC numbers have been assigned. These gaps in sequence data significantly limit the accuracy of genome annotation and metabolic pathway prediction, and are a barrier for metabolic engineering. Complex queries of this type provide examples of the value of the data warehousing approach to bioinformatics research. Conclusion BioWarehouse embodies significant progress on the

ZZ HATCHES-18, Database for radiochemical modelling

International Nuclear Information System (INIS)

Heath, T.G.

2008-01-01

1 - Description of program or function: HATCHES is a referenced, quality assured, thermodynamic database, developed by Serco Assurance for Nirex. Although originally compiled for use in radiochemical modelling work, HATCHES also includes data suitable for many other applications e.g. toxic waste disposal, effluent treatment and chemical processing. It is used in conjunction with chemical and geochemical computer programs, to simulate a wide variety of reactions in aqueous environments. The database includes thermodynamic data (the log formation constant and the enthalpy of formation for the chemical species) for the actinides, fission products and decay products. The datasets for Ni, Tc, U, Np, Pu and Am are based on the NEA reviews of the chemical thermodynamics of these elements. The data sets for these elements with oxalate, citrate and EDTA are based on the NEA-selected values. For iso-saccharinic acid, additional data (non-selected values) have been included from the NEA review as well as data derived from other sources. HATCHES also includes data for many toxic metals and for elements commonly found in groundwaters or geological materials. HARPHRQ operates by reference to the PHREEQE master species list. Thus the thermodynamic information supplied is: a) the log equilibrium constant for the formation reaction of the requested species from the PHREEQE master species for the corresponding elements; b) the enthalpy of reaction for the formation reaction of the requested species from the PHREEQE master species for the corresponding elements. This version of HATCHES has been updated since the previous release to provide consistency with the selected data from two recent publications in the OECD Nuclear Energy Agency series on chemical thermodynamics: Chemical Thermodynamics Series Volume 7 (2005): Chemical Thermodynamics of Selenium by Aeke Olin (Chairman), Bengt Nolaeng, Lars-Olof Oehman, Evgeniy Osadchii and Erik Rosen and Chemical Thermodynamics Series Volume 8

The Alexandria library, a quantum-chemical database of molecular properties for force field development.

Science.gov (United States)

Ghahremanpour, Mohammad M; van Maaren, Paul J; van der Spoel, David

2018-04-10

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

The Alexandria library, a quantum-chemical database of molecular properties for force field development

Science.gov (United States)

Ghahremanpour, Mohammad M.; van Maaren, Paul J.; van der Spoel, David

2018-04-01

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.

The CSB Incident Screening Database: description, summary statistics and uses.

Science.gov (United States)

Gomez, Manuel R; Casper, Susan; Smith, E Allen

2008-11-15

This paper briefly describes the Chemical Incident Screening Database currently used by the CSB to identify and evaluate chemical incidents for possible investigations, and summarizes descriptive statistics from this database that can potentially help to estimate the number, character, and consequences of chemical incidents in the US. The report compares some of the information in the CSB database to roughly similar information available from databases operated by EPA and the Agency for Toxic Substances and Disease Registry (ATSDR), and explores the possible implications of these comparisons with regard to the dimension of the chemical incident problem. Finally, the report explores in a preliminary way whether a system modeled after the existing CSB screening database could be developed to serve as a national surveillance tool for chemical incidents.

On the level of coverage and citation of publications by mechanicians of the national academy of sciences of Ukraine in the Scopus database

Science.gov (United States)

Guz, A. N.; Rushchitsky, J. J.

2009-11-01

The paper analyzes the level of coverage and citation of publications by mechanicians of the National Academy of Sciences of Ukraine (NASU) in the Scopus database. Two groups of mechanicians are considered. One group includes 66 doctors of sciences of the S. P. Timoshenko Institute of Mechanics as representatives of the oldest institute of the NASU. The other group includes 34 members (academicians and corresponding members) of the Division of Mechanics of the NASU as representatives of the authoritative community of mechanicians in Ukraine. The results are presented for each scientist in the form of two indices—the total number of publications accessible in the database as the level of coverage of the scientist's publications in this database and the h-index as the citation level of these publications. This paper may be considered to continue the papers [6-12] published in Prikladnaya Mekhanika (International Applied Mechanics) in 2005-2009

FISH REPRODUCTION: BIBLIOMETRIC ANALYSIS OF WORLDWIDE AND BRAZILIAN PUBLICATIONS IN SCOPUS DATABASE

Directory of Open Access Journals (Sweden)

Marcella Costa RADAEL

2015-12-01

Full Text Available Reproduction is a fundamental part of life being and studies related to fish reproduction have been much accessed. The aim of this study was to perform a bibliometric analysis in intend to identify trends in this kind of publication. During June 2013, were performed searches on Scopus Database, using the term “fish reproduction”, being compiled and presented information related to the number of publications per year, number of publications by country, publications by author, by journal, by institution and most used keywords. Based on the study, it was possible to obtain the following results: Brazil occupies a highlight position in number of papers, being that the Brazilian participation compared to worldwide publishing production is having an exponential increase; in Brazil, there is a high concentration of articles when concerning the top 10 authors and institutions. The present study allows verifying that the term “fish reproduction” has been focused by many scientific papers, being that in Brazil there is a special research effort related to this subject, especially in the last few years. The main contribution concerns to the use of bibliometric methods to describe the growth and concentration of researches in the area of fishfarm and reproduction.

Privacy protection and public goods: building a genetic database for health research in Newfoundland and Labrador

Science.gov (United States)

Pullman, Daryl; Perrot-Daley, Astrid; Hodgkinson, Kathy; Street, Catherine; Rahman, Proton

2013-01-01

Objective To provide a legal and ethical analysis of some of the implementation challenges faced by the Population Therapeutics Research Group (PTRG) at Memorial University (Canada), in using genealogical information offered by individuals for its genetics research database. Materials and methods This paper describes the unique historical and genetic characteristics of the Newfoundland and Labrador founder population, which gave rise to the opportunity for PTRG to build the Newfoundland Genealogy Database containing digitized records of all pre-confederation (1949) census records of the Newfoundland founder population. In addition to building the database, PTRG has developed the Heritability Analytics Infrastructure, a data management structure that stores genotype, phenotype, and pedigree information in a single database, and custom linkage software (KINNECT) to perform pedigree linkages on the genealogy database. Discussion A newly adopted legal regimen in Newfoundland and Labrador is discussed. It incorporates health privacy legislation with a unique research ethics statute governing the composition and activities of research ethics boards and, for the first time in Canada, elevating the status of national research ethics guidelines into law. The discussion looks at this integration of legal and ethical principles which provides a flexible and seamless framework for balancing the privacy rights and welfare interests of individuals, families, and larger societies in the creation and use of research data infrastructures as public goods. Conclusion The complementary legal and ethical frameworks that now coexist in Newfoundland and Labrador provide the legislative authority, ethical legitimacy, and practical flexibility needed to find a workable balance between privacy interests and public goods. Such an approach may also be instructive for other jurisdictions as they seek to construct and use biobanks and related research platforms for genetic research. PMID

Exploring consumer exposure pathways and patterns of use for chemicals in the environment

Directory of Open Access Journals (Sweden)

Kathie L. Dionisio

Full Text Available •To assign use-related information to chemicals to help prioritize which will be given more scrutiny relative to human exposure potential.•Categorical chemical use and functional information are presented through the Chemical/Product Categories Database (CPCat.•CPCat contains information on >43,000 unique chemicals mapped to ∼800 terms categorizing their usage or function.•The CPCat database is useful for modeling and prioritizing human chemical exposures.Humans are exposed to thousands of chemicals in the workplace, home, and via air, water, food, and soil. A major challenge in estimating chemical exposures is to understand which chemicals are present in these media and microenvironments. Here we describe the Chemical/Product Categories Database (CPCat, a new, publically available (http://actor.epa.gov/cpcat database of information on chemicals mapped to “use categories” describing the usage or function of the chemical. CPCat was created by combining multiple and diverse sources of data on consumer- and industrial-process based chemical uses from regulatory agencies, manufacturers, and retailers in various countries. The database uses a controlled vocabulary of 833 terms and a novel nomenclature to capture and streamline descriptors of chemical use for 43,596 chemicals from the various sources. Examples of potential applications of CPCat are provided, including identifying chemicals to which children may be exposed and to support prioritization of chemicals for toxicity screening. CPCat is expected to be a valuable resource for regulators, risk assessors, and exposure scientists to identify potential sources of human exposures and exposure pathways, particularly for use in high-throughput chemical exposure assessment. keywords: ACToR,Aggregated Computational Toxicology Resource,AICS,Australian Inventory of Chemical Substances,CAS RN,Chemical Abstracts Service Registry Number,CDR,Chemical Data Reporting Rule,CPCat,Chemical

Development of California Public Health Goals (PHGs) for chemicals in drinking water.

Science.gov (United States)

Howd, R A; Brown, J P; Morry, D W; Wang, Y Y; Bankowska, J; Budroe, J D; Campbell, M; DiBartolomeis, M J; Faust, J; Jowa, L; Lewis, D; Parker, T; Polakoff, J; Rice, D W; Salmon, A G; Tomar, R S; Fan, A M

2000-01-01

As part of a program for evaluation of environmental contaminants in drinking water, risk assessments are being conducted to develop Public Health Goals (PHGs) for chemicals in drinking water, based solely on public health considerations. California's Safe Drinking Water Act of 1996 mandated the development of PHGs for over 80 chemicals by 31 December 1999. The law allowed these levels to be set higher or lower than federal maximum contaminant levels (MCLs), including a level of zero if data are insufficient to determine a specific level. The estimated safe levels and toxicological rationale for the first 26 of these chemicals are described here. The chemicals include alachlor, antimony, benzo[a]pyrene, chlordane, copper, cyanide, dalapon, 1,2-dichlorobenzene, 1,4-dichlorobenzene, 2,4-D, diethylhexylphthalate, dinoseb, endothall, ethylbenzene, fluoride, glyphosate, lead, nitrate, nitrite, oxamyl, pentachlorophenol, picloram, trichlorofluoromethane, trichlorotrifluoroethane, uranium and xylene(s). These risk assessments are to be considered by the State of California in revising and developing state MCLs for chemicals in drinking water (which must not exceed federal MCLs). The estimates are also notable for incorporation or consideration of newer guidelines and principles for risk assessment extrapolations.

The PubChem chemical structure sketcher

Directory of Open Access Journals (Sweden)

Ihlenfeldt Wolf D

2009-12-01

Full Text Available Abstract PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. Web-enabled chemical structure sketchers are not new, being in existence for years; however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects.

Incorporating Health Impacts from Exposure to Chemicals in Food Packaging in LCA

DEFF Research Database (Denmark)

Ernstoff, Alexi; Trier, Xenia; Jolliet, Oliver

2014-01-01

Life cycle assessments (LCA) on the environmental and public health impacts of food and beverage packaging materials have found some advantages to plastic over glass. Entirely missing from these evaluations are the health impacts of possible chemical, e.g. endocrine dis-ruptor, exposure through...... migration of chemicals from the packaging into the food product. We build a framework based on a life cycle perspective to predict which chemicals may be in a package that are not intentionally added ingredients, and we apply this approach to the US EPA’s CPCAT database. In total we find 1,154 chemicals...... within the CPCAT database related to food-contact materials; out of these 107 are potential endocrine disruptors according to the TEDX list of endocrine disruptors. We also build a framework in an effort to begin harmonizing LCA to include health impacts of chemical exposure related to food packaging...

Extracting and connecting chemical structures from text sources using chemicalize.org.

Science.gov (United States)

Southan, Christopher; Stracz, Andras

2013-04-23

Exploring bioactive chemistry requires navigating between structures and data from a variety of text-based sources. While PubChem currently includes approximately 16 million document-extracted structures (15 million from patents) the extent of public inter-document and document-to-database links is still well below any estimated total, especially for journal articles. A major expansion in access to text-entombed chemistry is enabled by chemicalize.org. This on-line resource can process IUPAC names, SMILES, InChI strings, CAS numbers and drug names from pasted text, PDFs or URLs to generate structures, calculate properties and launch searches. Here, we explore its utility for answering questions related to chemical structures in documents and where these overlap with database records. These aspects are illustrated using a common theme of Dipeptidyl Peptidase 4 (DPPIV) inhibitors. Full-text open URL sources facilitated the download of over 1400 structures from a DPPIV patent and the alignment of specific examples with IC50 data. Uploading the SMILES to PubChem revealed extensive linking to patents and papers, including prior submissions from chemicalize.org as submitting source. A DPPIV medicinal chemistry paper was completely extracted and structures were aligned to the activity results table, as well as linked to other documents via PubChem. In both cases, key structures with data were partitioned from common chemistry by dividing them into individual new PDFs for conversion. Over 500 structures were also extracted from a batch of PubMed abstracts related to DPPIV inhibition. The drug structures could be stepped through each text occurrence and included some converted MeSH-only IUPAC names not linked in PubChem. Performing set intersections proved effective for detecting compounds-in-common between documents and merged extractions. This work demonstrates the utility of chemicalize.org for the exploration of chemical structure connectivity between documents and

Alkamid database: Chemistry, occurrence and functionality of plant N-alkylamides.

Science.gov (United States)

Boonen, Jente; Bronselaer, Antoon; Nielandt, Joachim; Veryser, Lieselotte; De Tré, Guy; De Spiegeleer, Bart

2012-08-01

N-Alkylamides (NAAs) are a promising group of bioactive compounds, which are anticipated to act as important lead compounds for plant protection and biocidal products, functional food, cosmeceuticals and drugs in the next decennia. These molecules, currently found in more than 25 plant families and with a wide structural diversity, exert a variety of biological-pharmacological effects and are of high ethnopharmacological importance. However, information is scattered in literature, with different, often unstandardized, pharmacological methodologies being used. Therefore, a comprehensive NAA database (acronym: Alkamid) was constructed to collect the available structural and functional NAA data, linked to their occurrence in plants (family, tribe, species, genus). For loading information in the database, literature data was gathered over the period 1950-2010, by using several search engines. In order to represent the collected information about NAAs, the plants in which they occur and the functionalities for which they have been examined, a relational database is constructed and implemented on a MySQL back-end. The database is supported by describing the NAA plant-, functional- and chemical-space. The chemical space includes a NAA classification, according to their fatty acid and amine structures. The Alkamid database (publicly available on the website http://alkamid.ugent.be/) is not only a central information point, but can also function as a useful tool to prioritize the NAA choice in the evaluation of their functionality, to perform data mining leading to quantitative structure-property relationships (QSPRs), functionality comparisons, clustering, plant biochemistry and taxonomic evaluations. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

The MAR databases: development and implementation of databases specific for marine metagenomics.

Science.gov (United States)

Klemetsen, Terje; Raknes, Inge A; Fu, Juan; Agafonov, Alexander; Balasundaram, Sudhagar V; Tartari, Giacomo; Robertsen, Espen; Willassen, Nils P

2018-01-04

We introduce the marine databases; MarRef, MarDB and MarCat (https://mmp.sfb.uit.no/databases/), which are publicly available resources that promote marine research and innovation. These data resources, which have been implemented in the Marine Metagenomics Portal (MMP) (https://mmp.sfb.uit.no/), are collections of richly annotated and manually curated contextual (metadata) and sequence databases representing three tiers of accuracy. While MarRef is a database for completely sequenced marine prokaryotic genomes, which represent a marine prokaryote reference genome database, MarDB includes all incomplete sequenced prokaryotic genomes regardless level of completeness. The last database, MarCat, represents a gene (protein) catalog of uncultivable (and cultivable) marine genes and proteins derived from marine metagenomics samples. The first versions of MarRef and MarDB contain 612 and 3726 records, respectively. Each record is built up of 106 metadata fields including attributes for sampling, sequencing, assembly and annotation in addition to the organism and taxonomic information. Currently, MarCat contains 1227 records with 55 metadata fields. Ontologies and controlled vocabularies are used in the contextual databases to enhance consistency. The user-friendly web interface lets the visitors browse, filter and search in the contextual databases and perform BLAST searches against the corresponding sequence databases. All contextual and sequence databases are freely accessible and downloadable from https://s1.sfb.uit.no/public/mar/. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

21SSD: a new public 21-cm EoR database

Science.gov (United States)

Eames, Evan; Semelin, Benoît

2018-05-01

With current efforts inching closer to detecting the 21-cm signal from the Epoch of Reionization (EoR), proper preparation will require publicly available simulated models of the various forms the signal could take. In this work we present a database of such models, available at 21ssd.obspm.fr. The models are created with a fully-coupled radiative hydrodynamic simulation (LICORICE), and are created at high resolution (10243). We also begin to analyse and explore the possible 21-cm EoR signals (with Power Spectra and Pixel Distribution Functions), and study the effects of thermal noise on our ability to recover the signal out to high redshifts. Finally, we begin to explore the concepts of `distance' between different models, which represents a crucial step towards optimising parameter space sampling, training neural networks, and finally extracting parameter values from observations.

Segmentation of anatomical structures in chest radiographs using supervised methods: a comparative study on a public database

DEFF Research Database (Denmark)

van Ginneken, Bram; Stegmann, Mikkel Bille; Loog, Marco

2006-01-01

classification method that employs a multi-scale filter bank of Gaussian derivatives and a k-nearest-neighbors classifier. The methods have been tested on a publicly available database of 247 chest radiographs, in which all objects have been manually segmented by two human observers. A parameter optimization...

There Is a Significant Discrepancy Between "Big Data" Database and Original Research Publications on Hip Arthroscopy Outcomes: A Systematic Review.

Science.gov (United States)

Sochacki, Kyle R; Jack, Robert A; Safran, Marc R; Nho, Shane J; Harris, Joshua D

2018-06-01

The purpose of this study was to compare (1) major complication, (2) revision, and (3) conversion to arthroplasty rates following hip arthroscopy between database studies and original research peer-reviewed publications. A systematic review was performed using PRISMA guidelines. PubMed, SCOPUS, SportDiscus, and Cochrane Central Register of Controlled Trials were searched for studies that investigated major complication (dislocation, femoral neck fracture, avascular necrosis, fluid extravasation, septic arthritis, death), revision, and hip arthroplasty conversion rates following hip arthroscopy. Major complication, revision, and conversion to hip arthroplasty rates were compared between original research (single- or multicenter therapeutic studies) and database (insurance database using ICD-9/10 and/or current procedural terminology coding terminology) publishing studies. Two hundred seven studies (201 original research publications [15,780 subjects; 54% female] and 6 database studies [20,825 subjects; 60% female]) were analyzed (mean age, 38.2 ± 11.6 years old; mean follow-up, 2.7 ± 2.9 years). The database studies had a significantly higher age (40.6 + 2.8 vs 35.4 ± 11.6), body mass index (27.4 ± 5.6 vs 24.9 ± 3.1), percentage of females (60.1% vs 53.8%), and longer follow-up (3.1 ± 1.6 vs 2.7 ± 3.0) compared with original research (P database studies (P = .029; relative risk [RR], 1.3). There was a significantly higher rate of femoral neck fracture (0.24% vs 0.03%; P database studies. Reoperations occurred at a significantly higher rate in the database studies (11.1% vs 7.3%; P database studies (8.0% vs 3.7%; P Database studies report significantly increased major complication, revision, and conversion to hip arthroplasty rates compared with original research investigations of hip arthroscopy outcomes. Level IV, systematic review of Level I-IV studies. Copyright © 2018 Arthroscopy Association of North America. Published by Elsevier Inc. All rights

Chemical reageants management in laboratories of the Universidad Nacional

Directory of Open Access Journals (Sweden)

José Carlos Mora Barrantes

2013-03-01

Full Text Available During years 2008-2009, a diagnostic regarding chemical reagents management (aspects related with; regulations, safety procedures, handle and storage conditions, etc in teaching and research laboratories of the Universidad Nacional, was carried out. In order to collect such information different strategies/methodologies were used: 1 application of an interview and questionnaire to the laboratories’ personnel, 2an inspection of the laboratories, 3 generation of chemical reagents database 4 work sessions with university management authorities and 5 interview with chemical products management personnel of public and private institutions .This study allowed to identify the actual conditions for the chemical reagents management at Universidad Nacional, for example; the different procedures for the segregation, storage, labeling and use of the chemicals, as well as the aspects related with; chemical database generation, material and safety equipment control, use of safety procedures, etc. Also, the study allowed to evaluate the existing management procedures executed by university authorities for handling them appropriately. As a conclusion, in order to conduct an adequate chemical reagents management at Universidad Nacional it is necessary to formulate and implement regulation (institutional procedures, protocols, etc and the establishment of an university office in charge of all the chemical reagents management activities and procedures. Also is necessary to generate national regulations focused on university activities (chemical reagents management as well as the existing for the industry chemical products control and regulation.

Predictive Models and Tools for Assessing Chemicals under the Toxic Substances Control Act (TSCA)

Science.gov (United States)

EPA has developed databases and predictive models to help evaluate the hazard, exposure, and risk of chemicals released to the environment and how workers, the general public, and the environment may be exposed to and affected by them.

Hospice palliative care article publications: An analysis of the Web of Science database from 1993 to 2013.

Science.gov (United States)

Chang, Hsiao-Ting; Lin, Ming-Hwai; Chen, Chun-Ku; Hwang, Shinn-Jang; Hwang, I-Hsuan; Chen, Yu-Chun

2016-01-01

Academic publications are important for developing a medical specialty or discipline and improvements of quality of care. As hospice palliative care medicine is a rapidly growing medical specialty in Taiwan, this study aimed to analyze the hospice palliative care-related publications from 1993 through 2013 both worldwide and in Taiwan, by using the Web of Science database. Academic articles published with topics including "hospice", "palliative care", "end of life care", and "terminal care" were retrieved and analyzed from the Web of Science database, which includes documents published in Science Citation Index-Expanded and Social Science Citation Indexed journals from 1993 to 2013. Compound annual growth rates (CAGRs) were calculated to evaluate the trends of publications. There were a total of 27,788 documents published worldwide during the years 1993 to 2013. The top five most prolific countries/areas with published documents were the United States (11,419 documents, 41.09%), England (3620 documents, 13.03%), Canada (2428 documents, 8.74%), Germany (1598 documents, 5.75%), and Australia (1580 documents, 5.69%). Three hundred and ten documents (1.12%) were published from Taiwan, which ranks second among Asian countries (after Japan, with 594 documents, 2.14%) and 16(th) in the world. During this 21-year period, the number of hospice palliative care-related article publications increased rapidly. The worldwide CAGR for hospice palliative care publications during 1993 through 2013 was 12.9%. As for Taiwan, the CAGR for publications during 1999 through 2013 was 19.4%. The majority of these documents were submitted from universities or hospitals affiliated to universities. The number of hospice palliative care-related publications increased rapidly from 1993 to 2013 in the world and in Taiwan; however, the number of publications from Taiwan is still far below those published in several other countries. Further research is needed to identify and try to reduce the

40 CFR 350.15 - Public petitions requesting disclosure of chemical identity claimed as trade secret.

Science.gov (United States)

2010-07-01

... of chemical identity claimed as trade secret. 350.15 Section 350.15 Protection of Environment... TRADE SECRECY CLAIMS FOR EMERGENCY PLANNING AND COMMUNITY RIGHT-TO-KNOW INFORMATION: AND TRADE SECRET... chemical identity claimed as trade secret. (a) The public may request the disclosure of chemical identity...

Malaria Parasite Metabolic Pathways (MPMP) Upgraded with Targeted Chemical Compounds

KAUST Repository

Ginsburg, Hagai

2015-10-31

Malaria Parasite Metabolic Pathways (MPMP) is the website for the functional genomics of intraerythrocytic Plasmodium falciparum. All the published information about targeted chemical compounds has now been added. Users can find the drug target and publication details linked to a drug database for further information about the medicinal properties of each compound.

Malaria Parasite Metabolic Pathways (MPMP) Upgraded with Targeted Chemical Compounds

KAUST Repository

Ginsburg, Hagai; Abdel-Haleem, Alyaa M.

2015-01-01

Malaria Parasite Metabolic Pathways (MPMP) is the website for the functional genomics of intraerythrocytic Plasmodium falciparum. All the published information about targeted chemical compounds has now been added. Users can find the drug target and publication details linked to a drug database for further information about the medicinal properties of each compound.

Development and application of characteristic database for uranium mining and metallurgy in the library of Beijing Research Institute of Chemical Engineering and Metallurgy

International Nuclear Information System (INIS)

Gao Renxi

2012-01-01

Beijing Research Institute of Chemical Engineering and Metallurgy (BRICEM) is a multi disciplinary comprehensive research institute engaged in uranium mining, engineering design and related material researches. After 53 years of researches and development, BRICEM has accumulated a plenty of valuable data and resources. By analyzing the actual conditions of BRICEM's technological database, this thesis aims to propose the idea of building a characteristic database for uranium mining and metallurgy. It gives an in-depth analysis on content design, development status and problems of database development, in order to come up with solutions to these problems, as well as suggestions on the future development plans of the characteristic database. (author)

Directory of IAEA databases. 4. ed.

International Nuclear Information System (INIS)

1997-06-01

This fourth edition of the Directory of IAEA Databases has been prepared within the Division of NESI. ITs main objective is to describe the computerized information sources available to the public. This directory contains all publicly available databases which are produced at the IAEA. This includes databases stored on the mainframe, LAN servers and user PCs. All IAEA Division Directors have been requested to register the existence of their databases with NESI. At the data of printing, some of the information in the directory will be already obsolete. For the most up-to-date information please see the IAEA's World Wide Web site at URL: http:/www.iaea.or.at/databases/dbdir/. Refs, figs, tabs

Databases of Publications and Observations as a Part of the Crimean Astronomical Virtual Observatory

Directory of Open Access Journals (Sweden)

Shlyapnikov A.

2015-12-01

Full Text Available We describe the main principles of formation of databases (DBs with information about astronomical objects and their physical characteristics derived from observations obtained at the Crimean Astrophysical Observatory (CrAO and published in the “Izvestiya of the CrAO” and elsewhere. Emphasis is placed on the DBs missing from the most complete global library of catalogs and data tables, VizieR (supported by the Center of Astronomical Data, Strasbourg. We specially consider the problem of forming a digital archive of observational data obtained at the CrAO as an interactive DB related to database objects and publications. We present examples of all our DBs as elements integrated into the Crimean Astronomical Virtual Observatory. We illustrate the work with the CrAO DBs using tools of the International Virtual Observatory: Aladin, VOPlot, VOSpec, in conjunction with the VizieR and Simbad DBs.

Aviation Safety Issues Database

Science.gov (United States)

Morello, Samuel A.; Ricks, Wendell R.

2009-01-01

The aviation safety issues database was instrumental in the refinement and substantiation of the National Aviation Safety Strategic Plan (NASSP). The issues database is a comprehensive set of issues from an extremely broad base of aviation functions, personnel, and vehicle categories, both nationally and internationally. Several aviation safety stakeholders such as the Commercial Aviation Safety Team (CAST) have already used the database. This broader interest was the genesis to making the database publically accessible and writing this report.

75 FR 52355 - Draft National Conversation on Public Health and Chemical Exposures Work Group Reports...

Science.gov (United States)

2010-08-25

... DEPARTMENT OF HEALTH AND HUMAN SERVICES Centers for Disease Control and Prevention Draft National Conversation on Public Health and Chemical Exposures Work Group Reports; Opportunity for Public Comment AGENCY.../nationalconversation/work_groups.html . For additional information on the National Conversation on Public Health and...

OECD/NEA thermochemical database

Energy Technology Data Exchange (ETDEWEB)

Byeon, Kee Hoh; Song, Dae Yong; Shin, Hyun Kyoo; Park, Seong Won; Ro, Seung Gy

1998-03-01

This state of the art report is to introduce the contents of the Chemical Data-Service, OECD/NEA, and the results of survey by OECD/NEA for the thermodynamic and kinetic database currently in use. It is also to summarize the results of Thermochemical Database Projects of OECD/NEA. This report will be a guide book for the researchers easily to get the validate thermodynamic and kinetic data of all substances from the available OECD/NEA database. (author). 75 refs.

ARTI Refrigerant Database

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M. [Calm (James M.), Great Falls, VA (United States)

1994-05-27

The Refrigerant Database consolidates and facilitates access to information to assist industry in developing equipment using alternative refrigerants. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern.

Examples how to use atomic and molecular databases

International Nuclear Information System (INIS)

Murakami, Izumi

2012-01-01

As examples how to use atomic and molecular databases, atomic spectra database (ASD) and molecular chemical kinetics database of National Institute of Standards and Technology (NIST), collision cross sections of National Institute of Fusion Science (NIFS), Open-Atomic Data and Analysis Structure (ADAS) and chemical reaction rate coefficients of GRI-Mech were presented. Sorting method differed in each database and several options were prepared. Atomic wavelengths/transition probabilities and electron collision ionization, excitation and recombination cross sections/rate coefficients were simply searched with just specifying atom or ion using a general internet search engine (GENIE) of IAEA. (T. Tanaka)

The Danish fetal medicine database

DEFF Research Database (Denmark)

Ekelund, Charlotte Kvist; Kopp, Tine Iskov; Tabor, Ann

2016-01-01

trimester ultrasound scan performed at all public hospitals in Denmark are registered in the database. Main variables/descriptive data: Data on maternal characteristics, ultrasonic, and biochemical variables are continuously sent from the fetal medicine units’Astraia databases to the central database via...... analyses are sent to the database. Conclusion: It has been possible to establish a fetal medicine database, which monitors first-trimester screening for chromosomal abnormalities and second-trimester screening for major fetal malformations with the input from already collected data. The database...

A Partnership for Public Health: USDA Branded Food Products Database

Science.gov (United States)

The importance of comprehensive food composition databases is more critical than ever in helping to address global food security. The USDA National Nutrient Database for Standard Reference is the “gold standard” for food composition databases. The presentation will include new developments in stren...

An overview of the challenges in designing, integrating, and delivering BARD: a public chemical biology resource and query portal across multiple organizations, locations, and disciplines

Science.gov (United States)

de Souza, Andrea; Bittker, Joshua; Lahr, David; Brudz, Steve; Chatwin, Simon; Oprea, Tudor I.; Waller, Anna; Yang, Jeremy; Southall, Noel; Guha, Rajarshi; Schurer, Stephan; Vempati, Uma; Southern, Mark R.; Dawson, Eric S.; Clemons, Paul A.; Chung, Thomas D.Y.

2015-01-01

Recent industry-academic partnerships involve collaboration across disciplines, locations, and organizations using publicly funded “open-access” and proprietary commercial data sources. These require effective integration of chemical and biological information from diverse data sources, presenting key informatics, personnel, and organizational challenges. BARD (BioAssay Research Database) was conceived to address these challenges and to serve as a community-wide resource and intuitive web portal for public-sector chemical biology data. Its initial focus is to enable scientists to more effectively use the NIH Roadmap Molecular Libraries Program (MLP) data generated from 3-year pilot and 6-year production phases of the Molecular Libraries Probe Production Centers Network (MLPCN), currently in its final year. BARD evolves the current data standards through structured assay and result annotations that leverage the BioAssay Ontology (BAO) and other industry-standard ontologies, and a core hierarchy of assay definition terms and data standards defined specifically for small-molecule assay data. We have initially focused on migrating the highest-value MLP data into BARD and bringing it up to this new standard. We review the technical and organizational challenges overcome by the inter-disciplinary BARD team, veterans of public and private sector data-integration projects, collaborating to describe (functional specifications), design (technical specifications), and implement this next-generation software solution. PMID:24441647

An Overview of the Challenges in Designing, Integrating, and Delivering BARD: A Public Chemical-Biology Resource and Query Portal for Multiple Organizations, Locations, and Disciplines.

Science.gov (United States)

de Souza, Andrea; Bittker, Joshua A; Lahr, David L; Brudz, Steve; Chatwin, Simon; Oprea, Tudor I; Waller, Anna; Yang, Jeremy J; Southall, Noel; Guha, Rajarshi; Schürer, Stephan C; Vempati, Uma D; Southern, Mark R; Dawson, Eric S; Clemons, Paul A; Chung, Thomas D Y

2014-06-01

Recent industry-academic partnerships involve collaboration among disciplines, locations, and organizations using publicly funded "open-access" and proprietary commercial data sources. These require the effective integration of chemical and biological information from diverse data sources, which presents key informatics, personnel, and organizational challenges. The BioAssay Research Database (BARD) was conceived to address these challenges and serve as a community-wide resource and intuitive web portal for public-sector chemical-biology data. Its initial focus is to enable scientists to more effectively use the National Institutes of Health Roadmap Molecular Libraries Program (MLP) data generated from the 3-year pilot and 6-year production phases of the Molecular Libraries Probe Production Centers Network (MLPCN), which is currently in its final year. BARD evolves the current data standards through structured assay and result annotations that leverage BioAssay Ontology and other industry-standard ontologies, and a core hierarchy of assay definition terms and data standards defined specifically for small-molecule assay data. We initially focused on migrating the highest-value MLP data into BARD and bringing it up to this new standard. We review the technical and organizational challenges overcome by the interdisciplinary BARD team, veterans of public- and private-sector data-integration projects, who are collaborating to describe (functional specifications), design (technical specifications), and implement this next-generation software solution. © 2014 Society for Laboratory Automation and Screening.

Chemical mixtures in untreated water from public-supply wells in the U.S.--occurrence, composition, and potential toxicity.

Science.gov (United States)

Toccalino, Patricia L; Norman, Julia E; Scott, Jonathon C

2012-08-01

Chemical mixtures are prevalent in groundwater used for public water supply, but little is known about their potential health effects. As part of a large-scale ambient groundwater study, we evaluated chemical mixtures across multiple chemical classes, and included more chemical contaminants than in previous studies of mixtures in public-supply wells. We (1) assessed the occurrence of chemical mixtures in untreated source-water samples from public-supply wells, (2) determined the composition of the most frequently occurring mixtures, and (3) characterized the potential toxicity of mixtures using a new screening approach. The U.S. Geological Survey collected one untreated water sample from each of 383 public wells distributed across 35 states, and analyzed the samples for as many as 91 chemical contaminants. Concentrations of mixture components were compared to individual human-health benchmarks; the potential toxicity of mixtures was characterized by addition of benchmark-normalized component concentrations. Most samples (84%) contained mixtures of two or more contaminants, each at concentrations greater than one-tenth of individual benchmarks. The chemical mixtures that most frequently occurred and had the greatest potential toxicity primarily were composed of trace elements (including arsenic, strontium, or uranium), radon, or nitrate. Herbicides, disinfection by-products, and solvents were the most common organic contaminants in mixtures. The sum of benchmark-normalized concentrations was greater than 1 for 58% of samples, suggesting that there could be potential for mixtures toxicity in more than half of the public-well samples. Our findings can be used to help set priorities for groundwater monitoring and suggest future research directions for drinking-water treatment studies and for toxicity assessments of chemical mixtures in water resources. Published by Elsevier B.V.

Managing Multiuser Database Buffers Using Data Mining Techniques

NARCIS (Netherlands)

Feng, L.; Lu, H.J.

2004-01-01

In this paper, we propose a data-mining-based approach to public buffer management for a multiuser database system, where database buffers are organized into two areas – public and private. While the private buffer areas contain pages to be updated by particular users, the public

The Government Finance Database: A Common Resource for Quantitative Research in Public Financial Analysis.

Science.gov (United States)

Pierson, Kawika; Hand, Michael L; Thompson, Fred

2015-01-01

Quantitative public financial management research focused on local governments is limited by the absence of a common database for empirical analysis. While the U.S. Census Bureau distributes government finance data that some scholars have utilized, the arduous process of collecting, interpreting, and organizing the data has led its adoption to be prohibitive and inconsistent. In this article we offer a single, coherent resource that contains all of the government financial data from 1967-2012, uses easy to understand natural-language variable names, and will be extended when new data is available.

CAMEO Chemicals Software

Science.gov (United States)

CAMEO Chemicals is an extensive chemical database, available for download, with critical response information for thousands of chemicals, and a tool that tells you what reactions might occur if chemicals were mixed together.

SeedStor: A Germplasm Information Management System and Public Database.

Science.gov (United States)

Horler, R S P; Turner, A S; Fretter, P; Ambrose, M

2018-01-01

SeedStor (https://www.seedstor.ac.uk) acts as the publicly available database for the seed collections held by the Germplasm Resources Unit (GRU) based at the John Innes Centre, Norwich, UK. The GRU is a national capability supported by the Biotechnology and Biological Sciences Research Council (BBSRC). The GRU curates germplasm collections of a range of temperate cereal, legume and Brassica crops and their associated wild relatives, as well as precise genetic stocks, near-isogenic lines and mapping populations. With >35,000 accessions, the GRU forms part of the UK's plant conservation contribution to the Multilateral System (MLS) of the International Treaty for Plant Genetic Resources for Food and Agriculture (ITPGRFA) for wheat, barley, oat and pea. SeedStor is a fully searchable system that allows our various collections to be browsed species by species through to complicated multipart phenotype criteria-driven queries. The results from these searches can be downloaded for later analysis or used to order germplasm via our shopping cart. The user community for SeedStor is the plant science research community, plant breeders, specialist growers, hobby farmers and amateur gardeners, and educationalists. Furthermore, SeedStor is much more than a database; it has been developed to act internally as a Germplasm Information Management System that allows team members to track and process germplasm requests, determine regeneration priorities, handle cost recovery and Material Transfer Agreement paperwork, manage the Seed Store holdings and easily report on a wide range of the aforementioned tasks. © The Author(s) 2017. Published by Oxford University Press on behalf of Japanese Society of Plant Physiologists.

Characterization of Chemical Suicides in the United States and Its Adverse Impact on Responders and Bystanders

Directory of Open Access Journals (Sweden)

Ayana R. Anderson

2016-11-01

Full Text Available Introduction: A suicide trend that involves mixing household chemicals to produce hydrogen sulfide or hydrogen cyanide, commonly referred to as a detergent, hydrogen sulfide, or chemical suicide is a continuing problem in the United States (U.S.. Because there is not one database responsible for tracking chemical suicides, the actual number of incidents in the U.S. is unknown. To prevent morbidity and mortality associated with chemical suicides, it is important to characterize the incidents that have occurred in the U.S. Methods: The author analyzed data from 2011-2013 from state health departments participating in the Agency for Toxic Substances and Disease Registry’s National Toxic Substance Incidents Program (NTSIP. NTSIP is a web-based chemical incident surveillance system that tracks the public health consequences (e.g., morbidity, mortality from acute chemical releases. Reporting sources for NTSIP incidents typically include first responders, hospitals, state environmental agencies, and media outlets. To find chemical suicide incidents in NTSIP’s database, the author queried open text fields in the comment, synopsis, and contributing factors variables for potential incidents. Results: Five of the nine states participating in NTSIP reported a total of 22 chemical suicide incidents or attempted suicides during 2011-2013. These states reported a total of 43 victims: 15 suicide victims who died, seven people who attempted suicide but survived, eight responders, and four employees working at a coroner’s office; the remainder were members of the general public. None of the injured responders reported receiving HazMat technician-level training, and none had documented appropriate personal protective equipment. Conclusion: Chemical suicides produce lethal gases that can pose a threat to responders and bystanders. Describing the characteristics of these incidents can help raise awareness among responders and the public about the dangers of

Mycobacteriophage genome database.

Science.gov (United States)

Joseph, Jerrine; Rajendran, Vasanthi; Hassan, Sameer; Kumar, Vanaja

2011-01-01

Mycobacteriophage genome database (MGDB) is an exclusive repository of the 64 completely sequenced mycobacteriophages with annotated information. It is a comprehensive compilation of the various gene parameters captured from several databases pooled together to empower mycobacteriophage researchers. The MGDB (Version No.1.0) comprises of 6086 genes from 64 mycobacteriophages classified into 72 families based on ACLAME database. Manual curation was aided by information available from public databases which was enriched further by analysis. Its web interface allows browsing as well as querying the classification. The main objective is to collect and organize the complexity inherent to mycobacteriophage protein classification in a rational way. The other objective is to browse the existing and new genomes and describe their functional annotation. The database is available for free at http://mpgdb.ibioinformatics.org/mpgdb.php.

Sports medicine clinical trial research publications in academic medical journals between 1996 and 2005: an audit of the PubMed MEDLINE database.

Science.gov (United States)

Nichols, A W

2008-11-01

To identify sports medicine-related clinical trial research articles in the PubMed MEDLINE database published between 1996 and 2005 and conduct a review and analysis of topics of research, experimental designs, journals of publication and the internationality of authorships. Sports medicine research is international in scope with improving study methodology and an evolution of topics. Structured review of articles identified in a search of a large electronic medical database. PubMed MEDLINE database. Sports medicine-related clinical research trials published between 1996 and 2005. Review and analysis of articles that meet inclusion criteria. Articles were examined for study topics, research methods, experimental subject characteristics, journal of publication, lead authors and journal countries of origin and language of publication. The search retrieved 414 articles, of which 379 (345 English language and 34 non-English language) met the inclusion criteria. The number of publications increased steadily during the study period. Randomised clinical trials were the most common study type and the "diagnosis, management and treatment of sports-related injuries and conditions" was the most popular study topic. The knee, ankle/foot and shoulder were the most frequent anatomical sites of study. Soccer players and runners were the favourite study subjects. The American Journal of Sports Medicine had the highest number of publications and shared the greatest international diversity of authorships with the British Journal of Sports Medicine. The USA, Australia, Germany and the UK produced a good number of the lead authorships. In all, 91% of articles and 88% of journals were published in English. Sports medicine-related research is internationally diverse, clinical trial publications are increasing and the sophistication of research design may be improving.

Trends in global acupuncture publications: An analysis of the Web of Science database from 1988 to 2015.

Science.gov (United States)

Kung, Yen-Ying; Hwang, Shinn-Jang; Li, Tsai-Feng; Ko, Seong-Gyu; Huang, Ching-Wen; Chen, Fang-Pey

2017-08-01

Acupuncture is a rapidly growing medical specialty worldwide. This study aimed to analyze the acupuncture publications from 1988 to 2015 by using the Web of Science (WoS) database. Familiarity with the trend of acupuncture publications will facilitate a better understanding of existing academic research in acupuncture and its applications. Academic articles published focusing on acupuncture were retrieved and analyzed from the WoS database which included articles published in Science Citation Index-Expanded and Social Science Citation Indexed journals from 1988 to 2015. A total of 7450 articles were published in the field of acupuncture during the period of 1988-2015. Annual article publications increased from 109 in 1988 to 670 in 2015. The People's Republic of China (published 2076 articles, 27.9%), USA (published 1638 articles, 22.0%) and South Korea (published 707 articles, 9.5%) were the most abundantly prolific countries. According to the WoS subject categories, 2591 articles (34.8%) were published in the category of Integrative and Complementary Medicine, followed by Neurosciences (1147 articles, 15.4%), and General Internal Medicine (918 articles, 12.3%). Kyung Hee University (South Korea) is the most prolific organization that is the source of acupuncture publications (365 articles, 4.9%). Fields within acupuncture with the most cited articles included mechanism, clinical trials, epidemiology, and a new research method of acupuncture. Publications associated with acupuncture increased rapidly from 1988 to 2015. The different applications of acupuncture were extensive in multiple fields of medicine. It is important to maintain and even nourish a certain quantity and quality of published acupuncture papers, which can play an important role in developing a medical discipline for acupuncture. Copyright © 2017. Published by Elsevier Taiwan LLC.

Malaria Parasite Metabolic Pathways (MPMP) Upgraded with Targeted Chemical Compounds.

Science.gov (United States)

Ginsburg, Hagai; Abdel-Haleem, Alyaa M

2016-01-01

Malaria Parasite Metabolic Pathways (MPMP) is the website for the functional genomics of intraerythrocytic Plasmodium falciparum. All the published information about targeted chemical compounds has now been added. Users can find the drug target and publication details linked to a drug database for further information about the medicinal properties of each compound. Copyright © 2015 Elsevier Ltd. All rights reserved.

The chemical stockpile intergovernmental consultation program: Lessons for HLW public involvement

International Nuclear Information System (INIS)

Feldman, D.L.

1991-01-01

This paper assesses the appropriateness of the US Army's Chemical Stockpile Disposal Program's (CSDP) Intergovernmental Consultation and Coordination Boards (ICCBs) as models for incorporating public concerns in the future siting of HLW repositories by DOE. ICCB structure, function, and implementation are examined, along with other issues relevant to the HLW context. 27 refs

Chemical mixtures in untreated water from public-supply wells in the U.S. - Occurrence, composition, and potential toxicity

Energy Technology Data Exchange (ETDEWEB)

Toccalino, Patricia L., E-mail: ptocca@usgs.gov [U.S. Geological Survey (USGS), 6000 J Street, Placer Hall, Sacramento, California 95819 (United States); Norman, Julia E., E-mail: jnorman@usgs.gov [USGS, 2130 SW 5th Avenue, Portland, Oregon 97201 (United States); Scott, Jonathon C., E-mail: jon@usgs.gov [USGS, 202 NW 66th Street, Oklahoma City, Oklahoma 73116 (United States)

2012-08-01

Chemical mixtures are prevalent in groundwater used for public water supply, but little is known about their potential health effects. As part of a large-scale ambient groundwater study, we evaluated chemical mixtures across multiple chemical classes, and included more chemical contaminants than in previous studies of mixtures in public-supply wells. We (1) assessed the occurrence of chemical mixtures in untreated source-water samples from public-supply wells, (2) determined the composition of the most frequently occurring mixtures, and (3) characterized the potential toxicity of mixtures using a new screening approach. The U.S. Geological Survey collected one untreated water sample from each of 383 public wells distributed across 35 states, and analyzed the samples for as many as 91 chemical contaminants. Concentrations of mixture components were compared to individual human-health benchmarks; the potential toxicity of mixtures was characterized by addition of benchmark-normalized component concentrations. Most samples (84%) contained mixtures of two or more contaminants, each at concentrations greater than one-tenth of individual benchmarks. The chemical mixtures that most frequently occurred and had the greatest potential toxicity primarily were composed of trace elements (including arsenic, strontium, or uranium), radon, or nitrate. Herbicides, disinfection by-products, and solvents were the most common organic contaminants in mixtures. The sum of benchmark-normalized concentrations was greater than 1 for 58% of samples, suggesting that there could be potential for mixtures toxicity in more than half of the public-well samples. Our findings can be used to help set priorities for groundwater monitoring and suggest future research directions for drinking-water treatment studies and for toxicity assessments of chemical mixtures in water resources. - Highlights: Black-Right-Pointing-Pointer We assessed mixtures in untreated groundwater samples from public

Canis mtDNA HV1 database: a web-based tool for collecting and surveying Canis mtDNA HV1 haplotype in public database.

Science.gov (United States)

Thai, Quan Ke; Chung, Dung Anh; Tran, Hoang-Dung

2017-06-26

Canine and wolf mitochondrial DNA haplotypes, which can be used for forensic or phylogenetic analyses, have been defined in various schemes depending on the region analyzed. In recent studies, the 582 bp fragment of the HV1 region is most commonly used. 317 different canine HV1 haplotypes have been reported in the rapidly growing public database GenBank. These reported haplotypes contain several inconsistencies in their haplotype information. To overcome this issue, we have developed a Canis mtDNA HV1 database. This database collects data on the HV1 582 bp region in dog mitochondrial DNA from the GenBank to screen and correct the inconsistencies. It also supports users in detection of new novel mutation profiles and assignment of new haplotypes. The Canis mtDNA HV1 database (CHD) contains 5567 nucleotide entries originating from 15 subspecies in the species Canis lupus. Of these entries, 3646 were haplotypes and grouped into 804 distinct sequences. 319 sequences were recognized as previously assigned haplotypes, while the remaining 485 sequences had new mutation profiles and were marked as new haplotype candidates awaiting further analysis for haplotype assignment. Of the 3646 nucleotide entries, only 414 were annotated with correct haplotype information, while 3232 had insufficient or lacked haplotype information and were corrected or modified before storing in the CHD. The CHD can be accessed at http://chd.vnbiology.com . It provides sequences, haplotype information, and a web-based tool for mtDNA HV1 haplotyping. The CHD is updated monthly and supplies all data for download. The Canis mtDNA HV1 database contains information about canine mitochondrial DNA HV1 sequences with reconciled annotation. It serves as a tool for detection of inconsistencies in GenBank and helps identifying new HV1 haplotypes. Thus, it supports the scientific community in naming new HV1 haplotypes and to reconcile existing annotation of HV1 582 bp sequences.

Parallel Worlds of Public and Commercial Bioactive Chemistry Data

Science.gov (United States)

2014-01-01

The availability of structures and linked bioactivity data in databases is powerfully enabling for drug discovery and chemical biology. However, we now review some confounding issues with the divergent expansions of public and commercial sources of chemical structures. These are associated with not only expanding patent extraction but also increasingly large vendor collections amassed via different selection criteria between SciFinder from Chemical Abstracts Service (CAS) and major public sources such as PubChem, ChemSpider, UniChem, and others. These increasingly massive collections may include both real and virtual compounds, as well as so-called prophetic compounds from patents. We address a range of issues raised by the challenges faced resolving the NIH probe compounds. In addition we highlight the confounding of prior-art searching by virtual compounds that could impact the composition of matter patentability of a new medicinal chemistry lead. Finally, we propose some potential solutions. PMID:25415348

Identification and correction of abnormal, incomplete and mispredicted proteins in public databases

Directory of Open Access Journals (Sweden)

Bányai László

2008-08-01

Full Text Available Abstract Background Despite significant improvements in computational annotation of genomes, sequences of abnormal, incomplete or incorrectly predicted genes and proteins remain abundant in public databases. Since the majority of incomplete, abnormal or mispredicted entries are not annotated as such, these errors seriously affect the reliability of these databases. Here we describe the MisPred approach that may provide an efficient means for the quality control of databases. The current version of the MisPred approach uses five distinct routines for identifying abnormal, incomplete or mispredicted entries based on the principle that a sequence is likely to be incorrect if some of its features conflict with our current knowledge about protein-coding genes and proteins: (i conflict between the predicted subcellular localization of proteins and the absence of the corresponding sequence signals; (ii presence of extracellular and cytoplasmic domains and the absence of transmembrane segments; (iii co-occurrence of extracellular and nuclear domains; (iv violation of domain integrity; (v chimeras encoded by two or more genes located on different chromosomes. Results Analyses of predicted EnsEMBL protein sequences of nine deuterostome (Homo sapiens, Mus musculus, Rattus norvegicus, Monodelphis domestica, Gallus gallus, Xenopus tropicalis, Fugu rubripes, Danio rerio and Ciona intestinalis and two protostome species (Caenorhabditis elegans and Drosophila melanogaster have revealed that the absence of expected signal peptides and violation of domain integrity account for the majority of mispredictions. Analyses of sequences predicted by NCBI's GNOMON annotation pipeline show that the rates of mispredictions are comparable to those of EnsEMBL. Interestingly, even the manually curated UniProtKB/Swiss-Prot dataset is contaminated with mispredicted or abnormal proteins, although to a much lesser extent than UniProtKB/TrEMBL or the EnsEMBL or GNOMON

Chemical mixtures in untreated water from public-supply wells in the U.S. — Occurrence, composition, and potential toxicity

International Nuclear Information System (INIS)

Toccalino, Patricia L.; Norman, Julia E.; Scott, Jonathon C.

2012-01-01

Chemical mixtures are prevalent in groundwater used for public water supply, but little is known about their potential health effects. As part of a large-scale ambient groundwater study, we evaluated chemical mixtures across multiple chemical classes, and included more chemical contaminants than in previous studies of mixtures in public-supply wells. We (1) assessed the occurrence of chemical mixtures in untreated source-water samples from public-supply wells, (2) determined the composition of the most frequently occurring mixtures, and (3) characterized the potential toxicity of mixtures using a new screening approach. The U.S. Geological Survey collected one untreated water sample from each of 383 public wells distributed across 35 states, and analyzed the samples for as many as 91 chemical contaminants. Concentrations of mixture components were compared to individual human-health benchmarks; the potential toxicity of mixtures was characterized by addition of benchmark-normalized component concentrations. Most samples (84%) contained mixtures of two or more contaminants, each at concentrations greater than one-tenth of individual benchmarks. The chemical mixtures that most frequently occurred and had the greatest potential toxicity primarily were composed of trace elements (including arsenic, strontium, or uranium), radon, or nitrate. Herbicides, disinfection by-products, and solvents were the most common organic contaminants in mixtures. The sum of benchmark-normalized concentrations was greater than 1 for 58% of samples, suggesting that there could be potential for mixtures toxicity in more than half of the public-well samples. Our findings can be used to help set priorities for groundwater monitoring and suggest future research directions for drinking-water treatment studies and for toxicity assessments of chemical mixtures in water resources. - Highlights: ► We assessed mixtures in untreated groundwater samples from public-supply wells. ► A screening

Database Changes (Post-Publication). ERIC Processing Manual, Section X.

Science.gov (United States)

Brandhorst, Ted, Ed.

The purpose of this section is to specify the procedure for making changes to the ERIC database after the data involved have been announced in the abstract journals RIE or CIJE. As a matter of general ERIC policy, a document or journal article is not re-announced or re-entered into the database as a new accession for the purpose of accomplishing a…

SuperNatural: a searchable database of available natural compounds.

Science.gov (United States)

Dunkel, Mathias; Fullbeck, Melanie; Neumann, Stefanie; Preissner, Robert

2006-01-01

Although tremendous effort has been put into synthetic libraries, most drugs on the market are still natural compounds or derivatives thereof. There are encyclopaedias of natural compounds, but the availability of these compounds is often unclear and catalogues from numerous suppliers have to be checked. To overcome these problems we have compiled a database of approximately 50,000 natural compounds from different suppliers. To enable efficient identification of the desired compounds, we have implemented substructure searches with typical templates. Starting points for in silico screenings are about 2500 well-known and classified natural compounds from a compendium that we have added. Possible medical applications can be ascertained via automatic searches for similar drugs in a free conformational drug database containing WHO indications. Furthermore, we have computed about three million conformers, which are deployed to account for the flexibilities of the compounds when the 3D superposition algorithm that we have developed is used. The SuperNatural Database is publicly available at http://bioinformatics.charite.de/supernatural. Viewing requires the free Chime-plugin from MDL (Chime) or Java2 Runtime Environment (MView), which is also necessary for using Marvin application for chemical drawing.

Searching Online Chemical Data Repositories via the ChemAgora Portal.

Science.gov (United States)

Zanzi, Antonella; Wittwehr, Clemens

2017-12-26

ChemAgora, a web application designed and developed in the context of the "Data Infrastructure for Chemical Safety Assessment" (diXa) project, provides search capabilities to chemical data from resources available online, enabling users to cross-reference their search results with both regulatory chemical information and public chemical databases. ChemAgora, through an on-the-fly search, informs whether a chemical is known or not in each of the external data sources and provides clikable links leading to the third-party web site pages containing the information. The original purpose of the ChemAgora application was to correlate studies stored in the diXa data warehouse with available chemical data. Since the end of the diXa project, ChemAgora has evolved into an independent portal, currently accessible directly through the ChemAgora home page, with improved search capabilities of online data sources.

New publicly available chemical query language, CSRML, to support chemotype representations for application to data mining and modeling.

Science.gov (United States)

Yang, Chihae; Tarkhov, Aleksey; Marusczyk, Jörg; Bienfait, Bruno; Gasteiger, Johann; Kleinoeder, Thomas; Magdziarz, Tomasz; Sacher, Oliver; Schwab, Christof H; Schwoebel, Johannes; Terfloth, Lothar; Arvidson, Kirk; Richard, Ann; Worth, Andrew; Rathman, James

2015-03-23

Chemotypes are a new approach for representing molecules, chemical substructures and patterns, reaction rules, and reactions. Chemotypes are capable of integrating types of information beyond what is possible using current representation methods (e.g., SMARTS patterns) or reaction transformations (e.g., SMIRKS, reaction SMILES). Chemotypes are expressed in the XML-based Chemical Subgraphs and Reactions Markup Language (CSRML), and can be encoded not only with connectivity and topology but also with properties of atoms, bonds, electronic systems, or molecules. CSRML has been developed in parallel with a public set of chemotypes, i.e., the ToxPrint chemotypes, which are designed to provide excellent coverage of environmental, regulatory, and commercial-use chemical space, as well as to represent chemical patterns and properties especially relevant to various toxicity concerns. A software application, ChemoTyper has also been developed and made publicly available in order to enable chemotype searching and fingerprinting against a target structure set. The public ChemoTyper houses the ToxPrint chemotype CSRML dictionary, as well as reference implementation so that the query specifications may be adopted by other chemical structure knowledge systems. The full specifications of the XML-based CSRML standard used to express chemotypes are publicly available to facilitate and encourage the exchange of structural knowledge.

Data gaps in toxicity testing of chemicals allowed in food in the United States.

Science.gov (United States)

Neltner, Thomas G; Alger, Heather M; Leonard, Jack E; Maffini, Maricel V

2013-12-01

In the United States, chemical additives cannot be used in food without an affirmative determination that their use is safe by FDA or additive manufacturer. Feeding toxicology studies designed to estimate the amount of a chemical additive that can be eaten safely provide the most relevant information. We analyze how many chemical additives allowed in human food have feeding toxicology studies in three toxicological information sources including the U.S. Food and Drug Administration's (FDA) database. Less than 38% of FDA-regulated additives have a published feeding study. For chemicals directly added to food, 21.6% have feeding studies necessary to estimate a safe level of exposure and 6.7% have reproductive or developmental toxicity data in FDA's database. A program is needed to fill these significant knowledge gaps by using in vitro and in silico methods complemented with targeted in vivo studies to ensure public health is protected. Copyright © 2013 The Authors. Published by Elsevier Inc. All rights reserved.

The Geochemical Databases GEOROC and GeoReM - What's New?

Science.gov (United States)

Sarbas, B.; Jochum, K. P.; Nohl, U.; Weis, U.

2017-12-01

The geochemical databases GEOROC (http: georoc.mpch-mainz.gwdg.de) and GeoReM (http: georem.mpch-mainz.gwdg.de) are maintained by the Max Planck Institute for Chemistry in Mainz, Germany. Both online databases became crucial tools for geoscientists from different research areas. They are regularly upgraded by new tools and new data from recent publications obtained from a wide range of international journals. GEOROC is a collection of published analyses of volcanic rocks and mantle xenoliths. Since recently, data for plutonic rocks are added. The analyses include major and trace element concentrations, radiogenic and non-radiogenic isotope ratios as well as analytical ages for whole rocks, glasses, minerals and inclusions. Samples come from eleven geological settings and span the whole geological age scale from Archean to Recent. Metadata include, among others, geographic location, rock class and rock type, geological age, degree of alteration, analytical method, laboratory, and reference. The GEOROC web page allows selection of samples by geological setting, geography, chemical criteria, rock or sample name, and bibliographic criteria. In addition, it provides a large number of precompiled files for individual locations, minerals and rock classes. GeoReM is a database collecting information about reference materials of geological and environmental interest, such as rock powders, synthetic and natural glasses as well as mineral, isotopic, biological, river water and seawater reference materials. It contains published data and compilation values (major and trace element concentrations and mass fractions, radiogenic and stable isotope ratios). Metadata comprise, among others, uncertainty, analytical method and laboratory. Reference materials are important for calibration, method validation, quality control and to establish metrological traceability. GeoReM offers six different search strategies: samples or materials (published values), samples (GeoReM preferred

Artificial Radionuclides Database in the Pacific Ocean: HAM Database

Directory of Open Access Journals (Sweden)

Michio Aoyama

2004-01-01

Full Text Available The database “Historical Artificial Radionuclides in the Pacific Ocean and its Marginal Seas”, or HAM database, has been created. The database includes 90Sr, 137Cs, and 239,240Pu concentration data from the seawater of the Pacific Ocean and its marginal seas with some measurements from the sea surface to the bottom. The data in the HAM database were collected from about 90 literature citations, which include published papers; annual reports by the Hydrographic Department, Maritime Safety Agency, Japan; and unpublished data provided by individuals. The data of concentrations of 90Sr, 137Cs, and 239,240Pu have been accumulating since 1957–1998. The present HAM database includes 7737 records for 137Cs concentration data, 3972 records for 90Sr concentration data, and 2666 records for 239,240Pu concentration data. The spatial variation of sampling stations in the HAM database is heterogeneous, namely, more than 80% of the data for each radionuclide is from the Pacific Ocean and the Sea of Japan, while a relatively small portion of data is from the South Pacific. This HAM database will allow us to use these radionuclides as significant chemical tracers for oceanographic study as well as the assessment of environmental affects of anthropogenic radionuclides for these 5 decades. Furthermore, these radionuclides can be used to verify the oceanic general circulation models in the time scale of several decades.

USAID Public-Private Partnerships Database

Data.gov (United States)

US Agency for International Development — This dataset brings together information collected since 2001 on PPPs that have been supported by USAID. For the purposes of this dataset a Public-Private...

The Matthew effect in environmental science publication: a bibliometric analysis of chemical substances in journal articles.

Science.gov (United States)

Grandjean, Philippe; Eriksen, Mette L; Ellegaard, Ole; Wallin, Johan A

2011-11-10

While environmental research addresses scientific questions of possible societal relevance, it is unclear to what degree research focuses on environmental chemicals in need of documentation for risk assessment purposes. In a bibliometric analysis, we used SciFinder to extract Chemical Abstract Service (CAS) numbers for chemicals addressed by publications in the 78 major environmental science journals during 2000-2009. The Web of Science was used to conduct title searches to determine long-term trends for prominent substances and substances considered in need of research attention. The 119,636 journal articles found had 760,056 CAS number links during 2000-2009. The top-20 environmental chemicals consisted of metals, (chlorinated) biphenyls, polyaromatic hydrocarbons, benzene, and ethanol and contributed 12% toward the total number of links- Each of the top-20 substances was covered by 2,000-10,000 articles during the decade. The numbers for the 10-year period were similar to the total numbers of pre-2000 articles on the same chemicals. However, substances considered a high priority from a regulatory viewpoint, due to lack of documentation, showed very low publication rates. The persistence in the scientific literature of the top-20 chemicals was only weakly related to their publication in journals with a high impact factor, but some substances achieved high citation rates. The persistence of some environmental chemicals in the scientific literature may be due to a 'Matthew' principle of maintaining prominence for the very reason of having been well researched. Such bias detracts from the societal needs for documentation on less well known environmental hazards, and it may also impact negatively on the potentials for innovation and discovery in research.

Comprehensive Thematic T-matrix Reference Database: a 2013-2014 Update

Science.gov (United States)

Mishchenko, Michael I.; Zakharova, Nadezhda T.; Khlebtsov, Nikolai G.; Wriedt, Thomas; Videen, Gorden

2014-01-01

This paper is the sixth update to the comprehensive thematic database of peer-reviewedT-matrix publications initiated by us in 2004 and includes relevant publications that have appeared since 2013. It also lists several earlier publications not incorporated in the original database and previous updates.

X-ray Photoelectron Spectroscopy Database (Version 4.1)

Science.gov (United States)

SRD 20 X-ray Photoelectron Spectroscopy Database (Version 4.1) (Web, free access)   The NIST XPS Database gives access to energies of many photoelectron and Auger-electron spectral lines. The database contains over 22,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines.

Bibliographical database of radiation biological dosimetry and risk assessment: Part 2

International Nuclear Information System (INIS)

Straume, T.; Ricker, Y.; Thut, M.

1990-09-01

This is part 11 of a database constructed to support research in radiation biological dosimetry and risk assessment. Relevant publications were identified through detailed searches of national and international electronic databases and through our personal knowledge of the subject. Publications were numbered and key worded, and referenced in an electronic data-retrieval system that permits quick access through computerized searches on authors, key words, title, year, journal name, or publication number. Photocopies of the publications contained in the database are maintained in a file that is numerically arranged by our publication acquisition numbers. This volume contains 1048 additional entries, which are listed in alphabetical order by author. The computer software used for the database is a simple but sophisticated relational database program that permits quick information access, high flexibility, and the creation of customized reports. This program is inexpensive and is commercially available for the Macintosh and the IBM PC. Although the database entries were made using a Macintosh computer, we have the capability to convert the files into the IBM PC version. As of this date, the database cites 2260 publications. Citations in the database are from 200 different scientific journals. There are also references to 80 books and published symposia, and 158 reports. Information relevant to radiation biological dosimetry and risk assessment is widely distributed within the scientific literature, although a few journals clearly predominate. The journals publishing the largest number of relevant papers are Health Physics, with a total of 242 citations in the database, and Mutation Research, with 185 citations. Other journals with over 100 citations in the database, are Radiation Research, with 136, and International Journal of Radiation Biology, with 132

Complementary Value of Databases for Discovery of Scholarly Literature: A User Survey of Online Searching for Publications in Art History

Science.gov (United States)

Nemeth, Erik

2010-01-01

Discovery of academic literature through Web search engines challenges the traditional role of specialized research databases. Creation of literature outside academic presses and peer-reviewed publications expands the content for scholarly research within a particular field. The resulting body of literature raises the question of whether scholars…

The Matthew effect in environmental science publication: A bibliometric analysis of chemical substances in journal articles

Directory of Open Access Journals (Sweden)

Grandjean Philippe

2011-11-01

Full Text Available Abstract Background While environmental research addresses scientific questions of possible societal relevance, it is unclear to what degree research focuses on environmental chemicals in need of documentation for risk assessment purposes. Methods In a bibliometric analysis, we used SciFinder to extract Chemical Abstract Service (CAS numbers for chemicals addressed by publications in the 78 major environmental science journals during 2000-2009. The Web of Science was used to conduct title searches to determine long-term trends for prominent substances and substances considered in need of research attention. Results The 119,636 journal articles found had 760,056 CAS number links during 2000-2009. The top-20 environmental chemicals consisted of metals, (chlorinated biphenyls, polyaromatic hydrocarbons, benzene, and ethanol and contributed 12% toward the total number of links- Each of the top-20 substances was covered by 2,000-10,000 articles during the decade. The numbers for the 10-year period were similar to the total numbers of pre-2000 articles on the same chemicals. However, substances considered a high priority from a regulatory viewpoint, due to lack of documentation, showed very low publication rates. The persistence in the scientific literature of the top-20 chemicals was only weakly related to their publication in journals with a high impact factor, but some substances achieved high citation rates. Conclusions The persistence of some environmental chemicals in the scientific literature may be due to a 'Matthew' principle of maintaining prominence for the very reason of having been well researched. Such bias detracts from the societal needs for documentation on less well known environmental hazards, and it may also impact negatively on the potentials for innovation and discovery in research.

78 FR 14299 - Notification of a Public Meeting of the Science Advisory Board Chemical Assessment Advisory...

Science.gov (United States)

2013-03-05

... ENVIRONMENTAL PROTECTION AGENCY [FRL-9786-6] Notification of a Public Meeting of the Science...: Notice. SUMMARY: The Environmental Protection Agency (EPA or agency) Science Advisory Board (SAB) Staff Office announces a public meeting of the SAB Chemical Assessment Advisory Committee (CAAC) to receive a...

40 CFR 1400.13 - Read-only database.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 32 2010-07-01 2010-07-01 false Read-only database. 1400.13 Section... INFORMATION Other Provisions § 1400.13 Read-only database. The Administrator is authorized to establish... public off-site consequence analysis information by means of a central database under the control of the...

Toxic Substances Control Act test submissions database (TSCATS) - comprehensive update. Data file

International Nuclear Information System (INIS)

1993-01-01

The Toxic Substances Control Act Test Submissions Database (TSCATS) was developed to make unpublished test data available to the public. The test data is submitted to the U.S. Environmental Protection Agency by industry under the Toxic Substances Control Act. Test is broadly defined to include case reports, episodic incidents, such as spills, and formal test study presentations. The database allows searching of test submissions according to specific chemical identity or type of study when used with an appropriate search retrieval software program. Studies are indexed under three broad subject areas: health effects, environmental effects and environmental fate. Additional controlled vocabulary terms are assigned which describe the experimental protocol and test observations. Records identify reference information needed to locate the source document, as well as the submitting organization and reason for submission of the test data

The World Bacterial Biogeography and Biodiversity through Databases: A Case Study of NCBI Nucleotide Database and GBIF Database

Directory of Open Access Journals (Sweden)

Okba Selama

2013-01-01

Full Text Available Databases are an essential tool and resource within the field of bioinformatics. The primary aim of this study was to generate an overview of global bacterial biodiversity and biogeography using available data from the two largest public online databases, NCBI Nucleotide and GBIF. The secondary aim was to highlight the contribution each geographic area has to each database. The basis for data analysis of this study was the metadata provided by both databases, mainly, the taxonomy and the geographical area origin of isolation of the microorganism (record. These were directly obtained from GBIF through the online interface, while E-utilities and Python were used in combination with a programmatic web service access to obtain data from the NCBI Nucleotide Database. Results indicate that the American continent, and more specifically the USA, is the top contributor, while Africa and Antarctica are less well represented. This highlights the imbalance of exploration within these areas rather than any reduction in biodiversity. This study describes a novel approach to generating global scale patterns of bacterial biodiversity and biogeography and indicates that the Proteobacteria are the most abundant and widely distributed phylum within both databases.

Development and application of a database of food ingredient fraud and economically motivated adulteration from 1980 to 2010.

Science.gov (United States)

Moore, Jeffrey C; Spink, John; Lipp, Markus

2012-04-01

Food ingredient fraud and economically motivated adulteration are emerging risks, but a comprehensive compilation of information about known problematic ingredients and detection methods does not currently exist. The objectives of this research were to collect such information from publicly available articles in scholarly journals and general media, organize into a database, and review and analyze the data to identify trends. The results summarized are a database that will be published in the US Pharmacopeial Convention's Food Chemicals Codex, 8th edition, and includes 1305 records, including 1000 records with analytical methods collected from 677 references. Olive oil, milk, honey, and saffron were the most common targets for adulteration reported in scholarly journals, and potentially harmful issues identified include spices diluted with lead chromate and lead tetraoxide, substitution of Chinese star anise with toxic Japanese star anise, and melamine adulteration of high protein content foods. High-performance liquid chromatography and infrared spectroscopy were the most common analytical detection procedures, and chemometrics data analysis was used in a large number of reports. Future expansion of this database will include additional publically available articles published before 1980 and in other languages, as well as data outside the public domain. The authors recommend in-depth analyses of individual incidents. This report describes the development and application of a database of food ingredient fraud issues from publicly available references. The database provides baseline information and data useful to governments, agencies, and individual companies assessing the risks of specific products produced in specific regions as well as products distributed and sold in other regions. In addition, the report describes current analytical technologies for detecting food fraud and identifies trends and developments. © 2012 US Pharmacupia Journal of Food Science �

Physico-Chemical and Bacterial Evaluation of Public and Packaged Drinking Water in Vikarabad, Telangana, India - Potential Public Health Implications.

Science.gov (United States)

Rao, Koppula Yadav; Anjum, Mohammad Shakeel; Reddy, Peddireddy Parthasarathi; Monica, Mocherla; Hameed, Irram Abbass; Sagar, Goje Vidya

2016-05-01

Humanity highly depends on water and its proper utilization and management. Water has various uses and its use as thirst quenching fluid is the most significant one. To assess physical, chemical, trace metal and bacterial parameters of various public and packaged drinking water samples collected from villages of Vikarabad mandal. Public and packaged drinking water samples collected were analysed for various parameters using American Public Health Association (APHA 18(th) edition 1992) guidelines and the results obtained were compared with bureau of Indian standards for drinking water. Descriptive statistics and Pearson's correlations were done. Among bottled water samples, magnesium in 1 sample was >30mg/litre, nickel in 2 samples was >0.02mg/litre. Among sachet water samples, copper in 1 sample was >0.05mg/litre, nickel in 2 samples was >0.02mg/litre. Among canned water samples, total hardness in 1 sample was >200mg/litre, magnesium in 3 samples was >30mg/litre. In tap water sample, calcium was >75mg/litre, magnesium was >30mg/litre, nickel was >0.02mg/litre. Among public bore well water samples, pH in 1 sample was >8.5, total dissolved solids in 17 samples was >500mg/litre, total alkalinity in 9 samples was >200mg/litre, total hardness in 20 samples was >200mg/litre, calcium in 14 samples was >75mg/litre, fluoride in 1 sample was >1mg/litre, magnesium in 14 samples was >30mg/litre. Total coliform was absent in bottled water, sachet water, canned water, tap water samples. Total Coliform was present but E. coli was absent in 4 public bore well water samples. The MPN per 100 ml in those 4 samples of public bore well water was 50. Physical, chemical, trace metal and bacterial parameters tested in present study showed values greater than acceptable limit for some samples, which can pose serious threat to consumers of that region.

MetaboSearch: tool for mass-based metabolite identification using multiple databases.

Directory of Open Access Journals (Sweden)

Bin Zhou

Full Text Available Searching metabolites against databases according to their masses is often the first step in metabolite identification for a mass spectrometry-based untargeted metabolomics study. Major metabolite databases include Human Metabolome DataBase (HMDB, Madison Metabolomics Consortium Database (MMCD, Metlin, and LIPID MAPS. Since each one of these databases covers only a fraction of the metabolome, integration of the search results from these databases is expected to yield a more comprehensive coverage. However, the manual combination of multiple search results is generally difficult when identification of hundreds of metabolites is desired. We have implemented a web-based software tool that enables simultaneous mass-based search against the four major databases, and the integration of the results. In addition, more complete chemical identifier information for the metabolites is retrieved by cross-referencing multiple databases. The search results are merged based on IUPAC International Chemical Identifier (InChI keys. Besides a simple list of m/z values, the software can accept the ion annotation information as input for enhanced metabolite identification. The performance of the software is demonstrated on mass spectrometry data acquired in both positive and negative ionization modes. Compared with search results from individual databases, MetaboSearch provides better coverage of the metabolome and more complete chemical identifier information.The software tool is available at http://omics.georgetown.edu/MetaboSearch.html.

The Astrobiology Habitable Environments Database (AHED)

Science.gov (United States)

Lafuente, B.; Stone, N.; Downs, R. T.; Blake, D. F.; Bristow, T.; Fonda, M.; Pires, A.

2015-12-01

The Astrobiology Habitable Environments Database (AHED) is a central, high quality, long-term searchable repository for archiving and collaborative sharing of astrobiologically relevant data, including, morphological, textural and contextural images, chemical, biochemical, isotopic, sequencing, and mineralogical information. The aim of AHED is to foster long-term innovative research by supporting integration and analysis of diverse datasets in order to: 1) help understand and interpret planetary geology; 2) identify and characterize habitable environments and pre-biotic/biotic processes; 3) interpret returned data from present and past missions; 4) provide a citable database of NASA-funded published and unpublished data (after an agreed-upon embargo period). AHED uses the online open-source software "The Open Data Repository's Data Publisher" (ODR - http://www.opendatarepository.org) [1], which provides a user-friendly interface that research teams or individual scientists can use to design, populate and manage their own database according to the characteristics of their data and the need to share data with collaborators or the broader scientific community. This platform can be also used as a laboratory notebook. The database will have the capability to import and export in a variety of standard formats. Advanced graphics will be implemented including 3D graphing, multi-axis graphs, error bars, and similar scientific data functions together with advanced online tools for data analysis (e. g. the statistical package, R). A permissions system will be put in place so that as data are being actively collected and interpreted, they will remain proprietary. A citation system will allow research data to be used and appropriately referenced by other researchers after the data are made public. This project is supported by the Science-Enabling Research Activity (SERA) and NASA NNX11AP82A, Mars Science Laboratory Investigations. [1] Nate et al. (2015) AGU, submitted.

Incidence and characteristics of chemical burns.

Science.gov (United States)

Koh, Dong-Hee; Lee, Sang-Gil; Kim, Hwan-Cheol

2017-05-01

Chemical burns can lead to serious health outcomes. Previous studies about chemical burns have been performed based on burn center data so these studies have provided limited information about the incidence of chemical burns at the national level. The aim of this study was to evaluate the incidence and characteristics of chemical burns using nationwide databases. A cohort representing the Korean population, which was established using a national health insurance database, and a nationwide workers' compensation database were used to evaluate the incidence and characteristics of chemical burns. Characteristics of the affected body region, depth of burns, industry, task, and causative agents were analyzed from two databases. The incidence of chemical burns was calculated according to employment status. The most common regions involving chemical burns with hospital visits were the skin followed by the eyes. For skin lesions, the hands and wrists were the most commonly affected regions. Second degree burns were the most common in terms of depth of skin lesions. The hospital visit incidence was 1.96 per 10,000 person-year in the general population. The compensated chemical burns incidence was 0.17 per 10,000 person-year. Employees and the self-employed showed a significantly increased risk of chemical burns undergoing hospital visits compared to their dependents. Chemical burns on the skin and eyes are almost equally prevalent. The working environment was associated with increased risk of chemical burns. Our results may aid in estimating the size of the problem and prioritizing prevention of chemical burns. Copyright © 2016 Elsevier Ltd and ISBI. All rights reserved.

Tibetan Magmatism Database

Science.gov (United States)

Chapman, James B.; Kapp, Paul

2017-11-01

A database containing previously published geochronologic, geochemical, and isotopic data on Mesozoic to Quaternary igneous rocks in the Himalayan-Tibetan orogenic system are presented. The database is intended to serve as a repository for new and existing igneous rock data and is publicly accessible through a web-based platform that includes an interactive map and data table interface with search, filtering, and download options. To illustrate the utility of the database, the age, location, and ɛHft composition of magmatism from the central Gangdese batholith in the southern Lhasa terrane are compared. The data identify three high-flux events, which peak at 93, 50, and 15 Ma. They are characterized by inboard arc migration and a temporal and spatial shift to more evolved isotopic compositions.

UnoViS: the MedIT public unobtrusive vital signs database.

Science.gov (United States)

Wartzek, Tobias; Czaplik, Michael; Antink, Christoph Hoog; Eilebrecht, Benjamin; Walocha, Rafael; Leonhardt, Steffen

2015-01-01

While PhysioNet is a large database for standard clinical vital signs measurements, such a database does not exist for unobtrusively measured signals. This inhibits progress in the vital area of signal processing for unobtrusive medical monitoring as not everybody owns the specific measurement systems to acquire signals. Furthermore, if no common database exists, a comparison between different signal processing approaches is not possible. This gap will be closed by our UnoViS database. It contains different recordings in various scenarios ranging from a clinical study to measurements obtained while driving a car. Currently, 145 records with a total of 16.2 h of measurement data is available, which are provided as MATLAB files or in the PhysioNet WFDB file format. In its initial state, only (multichannel) capacitive ECG and unobtrusive PPG signals are, together with a reference ECG, included. All ECG signals contain annotations by a peak detector and by a medical expert. A dataset from a clinical study contains further clinical annotations. Additionally, supplementary functions are provided, which simplify the usage of the database and thus the development and evaluation of new algorithms. The development of urgently needed methods for very robust parameter extraction or robust signal fusion in view of frequent severe motion artifacts in unobtrusive monitoring is now possible with the database.

OGDD (Olive Genetic Diversity Database): a microsatellite markers' genotypes database of worldwide olive trees for cultivar identification and virgin olive oil traceability.

Science.gov (United States)

Ben Ayed, Rayda; Ben Hassen, Hanen; Ennouri, Karim; Ben Marzoug, Riadh; Rebai, Ahmed

2016-01-01

Olive (Olea europaea), whose importance is mainly due to nutritional and health features, is one of the most economically significant oil-producing trees in the Mediterranean region. Unfortunately, the increasing market demand towards virgin olive oil could often result in its adulteration with less expensive oils, which is a serious problem for the public and quality control evaluators of virgin olive oil. Therefore, to avoid frauds, olive cultivar identification and virgin olive oil authentication have become a major issue for the producers and consumers of quality control in the olive chain. Presently, genetic traceability using SSR is the cost effective and powerful marker technique that can be employed to resolve such problems. However, to identify an unknown monovarietal virgin olive oil cultivar, a reference system has become necessary. Thus, an Olive Genetic Diversity Database (OGDD) (http://www.bioinfo-cbs.org/ogdd/) is presented in this work. It is a genetic, morphologic and chemical database of worldwide olive tree and oil having a double function. In fact, besides being a reference system generated for the identification of unkown olive or virgin olive oil cultivars based on their microsatellite allele size(s), it provides users additional morphological and chemical information for each identified cultivar. Currently, OGDD is designed to enable users to easily retrieve and visualize biologically important information (SSR markers, and olive tree and oil characteristics of about 200 cultivars worldwide) using a set of efficient query interfaces and analysis tools. It can be accessed through a web service from any modern programming language using a simple hypertext transfer protocol call. The web site is implemented in java, JavaScript, PHP, HTML and Apache with all major browsers supported. Database URL: http://www.bioinfo-cbs.org/ogdd/. © The Author(s) 2016. Published by Oxford University Press.

78 FR 59679 - Antimony Trioxide TSCA Chemical Risk Assessment; Notice of Public Meetings and Opportunity To...

Science.gov (United States)

2013-09-27

...EPA's contractor, The Scientific Consulting Group (SCG), Inc., has identified a panel of scientific experts to conduct a peer review of EPA's draft Toxic Substances Control Act (TSCA) chemical risk assessment, ``TSCA Workplan Chemical Risk Assessment for Antimony Trioxide.'' EPA will hold three peer review meetings by web connect and teleconference. EPA invites the public to register to attend the meetings as observers and/or speakers providing oral comments during any or all of the peer review meetings as discussed in this notice. The public may also provide comment on whether they believe the appearance of conflict of interest exists for any proposed peer review panel expert.

Free online access to experimental and predicted chemical properties through the EPA’s CompTox Chemistry Dashboard (ACS Spring meeting)

Science.gov (United States)

The increasing number and size of public databases is facilitating the collection of chemical structures and associated experimental data for QSAR modeling. However, the performance of QSAR models is highly dependent not only on the modeling methodology, but also on the quality o...

Reflections on a decade of research by ASEAN dental faculties: analysis of publications from ISI-WOS databases from 2000 to 2009.

Science.gov (United States)

Sirisinha, Stitaya; Koontongkaew, Sittichai; Phantumvanit, Prathip; Wittayawuttikul, Ruchareka

2011-05-01

This communication analyzed research publications in dentistry in the Institute of Scientific Information Web of Science databases of 10 dental faculties in the Association of South-East Asian Nations (ASEAN) from 2000 to 2009. The term used for the "all-document types" search was "Faculty of Dentistry/College of Dentistry." Abstracts presented at regional meetings were also included in the analysis. The Times Higher Education System QS World University Rankings showed that universities in the region fare poorly in world university rankings. Only the National University of Singapore and Nanyang Technological University appeared in the top 100 in 2009; 19 universities in the region, including Indonesia, Malaysia, the Philippines, Singapore, and Thailand, appeared in the top 500. Data from the databases showed that research publications by dental institutes in the region fall short of their Asian counterparts. Singapore and Thailand are the most active in dental research of the ASEAN countries. © 2011 Blackwell Publishing Asia Pty Ltd.

High-throughput screening of chemicals as functional ...

Science.gov (United States)

Identifying chemicals that provide a specific function within a product, yet have minimal impact on the human body or environment, is the goal of most formulation chemists and engineers practicing green chemistry. We present a methodology to identify potential chemical functional substitutes from large libraries of chemicals using machine learning based models. We collect and analyze publicly available information on the function of chemicals in consumer products or industrial processes to identify a suite of harmonized function categories suitable for modeling. We use structural and physicochemical descriptors for these chemicals to build 41 quantitative structure–use relationship (QSUR) models for harmonized function categories using random forest classification. We apply these models to screen a library of nearly 6400 chemicals with available structure information for potential functional substitutes. Using our Functional Use database (FUse), we could identify uses for 3121 chemicals; 4412 predicted functional uses had a probability of 80% or greater. We demonstrate the potential application of the models to high-throughput (HT) screening for “candidate alternatives” by merging the valid functional substitute classifications with hazard metrics developed from HT screening assays for bioactivity. A descriptor set could be obtained for 6356 Tox21 chemicals that have undergone a battery of HT in vitro bioactivity screening assays. By applying QSURs, we wer

Respiratory cancer database: An open access database of respiratory cancer gene and miRNA.

Science.gov (United States)

Choubey, Jyotsna; Choudhari, Jyoti Kant; Patel, Ashish; Verma, Mukesh Kumar

2017-01-01

Respiratory cancer database (RespCanDB) is a genomic and proteomic database of cancer of respiratory organ. It also includes the information of medicinal plants used for the treatment of various respiratory cancers with structure of its active constituents as well as pharmacological and chemical information of drug associated with various respiratory cancers. Data in RespCanDB has been manually collected from published research article and from other databases. Data has been integrated using MySQL an object-relational database management system. MySQL manages all data in the back-end and provides commands to retrieve and store the data into the database. The web interface of database has been built in ASP. RespCanDB is expected to contribute to the understanding of scientific community regarding respiratory cancer biology as well as developments of new way of diagnosing and treating respiratory cancer. Currently, the database consist the oncogenomic information of lung cancer, laryngeal cancer, and nasopharyngeal cancer. Data for other cancers, such as oral and tracheal cancers, will be added in the near future. The URL of RespCanDB is http://ridb.subdic-bioinformatics-nitrr.in/.

Global Volcano Locations Database

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — NGDC maintains a database of over 1,500 volcano locations obtained from the Smithsonian Institution Global Volcanism Program, Volcanoes of the World publication. The...

INIST: databases reorientation

International Nuclear Information System (INIS)

Bidet, J.C.

1995-01-01

INIST is a CNRS (Centre National de la Recherche Scientifique) laboratory devoted to the treatment of scientific and technical informations and to the management of these informations compiled in a database. Reorientation of the database content has been proposed in 1994 to increase the transfer of research towards enterprises and services, to develop more automatized accesses to the informations, and to create a quality assurance plan. The catalog of publications comprises 5800 periodical titles (1300 for fundamental research and 4500 for applied research). A science and technology multi-thematic database will be created in 1995 for the retrieval of applied and technical informations. ''Grey literature'' (reports, thesis, proceedings..) and human and social sciences data will be added to the base by the use of informations selected in the existing GRISELI and Francis databases. Strong modifications are also planned in the thematic cover of Earth sciences and will considerably reduce the geological information content. (J.S.). 1 tab

The Xeno-glycomics database (XDB): a relational database of qualitative and quantitative pig glycome repertoire.

Science.gov (United States)

Park, Hae-Min; Park, Ju-Hyeong; Kim, Yoon-Woo; Kim, Kyoung-Jin; Jeong, Hee-Jin; Jang, Kyoung-Soon; Kim, Byung-Gee; Kim, Yun-Gon

2013-11-15

In recent years, the improvement of mass spectrometry-based glycomics techniques (i.e. highly sensitive, quantitative and high-throughput analytical tools) has enabled us to obtain a large dataset of glycans. Here we present a database named Xeno-glycomics database (XDB) that contains cell- or tissue-specific pig glycomes analyzed with mass spectrometry-based techniques, including a comprehensive pig glycan information on chemical structures, mass values, types and relative quantities. It was designed as a user-friendly web-based interface that allows users to query the database according to pig tissue/cell types or glycan masses. This database will contribute in providing qualitative and quantitative information on glycomes characterized from various pig cells/organs in xenotransplantation and might eventually provide new targets in the α1,3-galactosyltransferase gene-knock out pigs era. The database can be accessed on the web at http://bioinformatics.snu.ac.kr/xdb.

Interactive bibliographical database on color

Science.gov (United States)

Caivano, Jose L.

2002-06-01

The paper describes the methodology and results of a project under development, aimed at the elaboration of an interactive bibliographical database on color in all fields of application: philosophy, psychology, semiotics, education, anthropology, physical and natural sciences, biology, medicine, technology, industry, architecture and design, arts, linguistics, geography, history. The project is initially based upon an already developed bibliography, published in different journals, updated in various opportunities, and now available at the Internet, with more than 2,000 entries. The interactive database will amplify that bibliography, incorporating hyperlinks and contents (indexes, abstracts, keywords, introductions, or eventually the complete document), and devising mechanisms for information retrieval. The sources to be included are: books, doctoral dissertations, multimedia publications, reference works. The main arrangement will be chronological, but the design of the database will allow rearrangements or selections by different fields: subject, Decimal Classification System, author, language, country, publisher, etc. A further project is to develop another database, including color-specialized journals or newsletters, and articles on color published in international journals, arranged in this case by journal name and date of publication, but allowing also rearrangements or selections by author, subject and keywords.

Second-Tier Database for Ecosystem Focus, 2000-2001 Annual Report.

Energy Technology Data Exchange (ETDEWEB)

Van Holmes, Chris; Muongchanh, Christine; Anderson, James J. (University of Washington, School of Aquatic and Fishery Sciences, Seattle, WA)

2001-11-01

The Second-Tier Database for Ecosystem Focus (Contract 00004124) provides direct and timely public access to Columbia Basin environmental, operational, fishery and riverine data resources for federal, state, public and private entities. The Second-Tier Database known as Data Access in Realtime (DART) does not duplicate services provided by other government entities in the region. Rather, it integrates public data for effective access, consideration and application.

libChEBI: an API for accessing the ChEBI database.

Science.gov (United States)

Swainston, Neil; Hastings, Janna; Dekker, Adriano; Muthukrishnan, Venkatesh; May, John; Steinbeck, Christoph; Mendes, Pedro

2016-01-01

ChEBI is a database and ontology of chemical entities of biological interest. It is widely used as a source of identifiers to facilitate unambiguous reference to chemical entities within biological models, databases, ontologies and literature. ChEBI contains a wealth of chemical data, covering over 46,500 distinct chemical entities, and related data such as chemical formula, charge, molecular mass, structure, synonyms and links to external databases. Furthermore, ChEBI is an ontology, and thus provides meaningful links between chemical entities. Unlike many other resources, ChEBI is fully human-curated, providing a reliable, non-redundant collection of chemical entities and related data. While ChEBI is supported by a web service for programmatic access and a number of download files, it does not have an API library to facilitate the use of ChEBI and its data in cheminformatics software. To provide this missing functionality, libChEBI, a comprehensive API library for accessing ChEBI data, is introduced. libChEBI is available in Java, Python and MATLAB versions from http://github.com/libChEBI, and provides full programmatic access to all data held within the ChEBI database through a simple and documented API. libChEBI is reliant upon the (automated) download and regular update of flat files that are held locally. As such, libChEBI can be embedded in both on- and off-line software applications. libChEBI allows better support of ChEBI and its data in the development of new cheminformatics software. Covering three key programming languages, it allows for the entirety of the ChEBI database to be accessed easily and quickly through a simple API. All code is open access and freely available.

Public Domain; Public Interest; Public Funding: Focussing on the ‘three Ps’ in Scientific Research

Directory of Open Access Journals (Sweden)

Mags McGinley

2005-03-01

Full Text Available The purpose of this paper is to discuss the ‘three Ps’ of scientific research: Public Domain; Public Interest; Public Funding. This is done by examining some of the difficulties faced by scientists engaged in scientific research who may have problems working within the constraints of current copyright and database legislation, where property claims can place obstacles in the way of research, in other words, the public domain. The article then looks at perceptions of the public interest and asks whether copyright and the database right reflect understandings of how this concept should operate. Thirdly, it considers the relevance of public funding for scientific research in the context of both the public domain and of the public interest. Finally, some recent initiatives seeking to change the contours of the legal framework are be examined.

TIPdb: A Database of Anticancer, Antiplatelet, and Antituberculosis Phytochemicals from Indigenous Plants in Taiwan

Directory of Open Access Journals (Sweden)

Ying-Chi Lin

2013-01-01

Full Text Available The unique geographic features of Taiwan are attributed to the rich indigenous and endemic plant species in Taiwan. These plants serve as resourceful bank for biologically active phytochemicals. Given that these plant-derived chemicals are prototypes of potential drugs for diseases, databases connecting the chemical structures and pharmacological activities may facilitate drug development. To enhance the utility of the data, it is desirable to develop a database of chemical compounds and corresponding activities from indigenous plants in Taiwan. A database of anticancer, antiplatelet, and antituberculosis phytochemicals from indigenous plants in Taiwan was constructed. The database, TIPdb, is composed of a standardized format of published anticancer, antiplatelet, and antituberculosis phytochemicals from indigenous plants in Taiwan. A browse function was implemented for users to browse the database in a taxonomy-based manner. Search functions can be utilized to filter records of interest by botanical name, part, chemical class, or compound name. The structured and searchable database TIPdb was constructed to serve as a comprehensive and standardized resource for anticancer, antiplatelet, and antituberculosis compounds search. The manually curated chemical structures and activities provide a great opportunity to develop quantitative structure-activity relationship models for the high-throughput screening of potential anticancer, antiplatelet, and antituberculosis drugs.

TIPdb: a database of anticancer, antiplatelet, and antituberculosis phytochemicals from indigenous plants in Taiwan.

Science.gov (United States)

Lin, Ying-Chi; Wang, Chia-Chi; Chen, Ih-Sheng; Jheng, Jhao-Liang; Li, Jih-Heng; Tung, Chun-Wei

2013-01-01

The unique geographic features of Taiwan are attributed to the rich indigenous and endemic plant species in Taiwan. These plants serve as resourceful bank for biologically active phytochemicals. Given that these plant-derived chemicals are prototypes of potential drugs for diseases, databases connecting the chemical structures and pharmacological activities may facilitate drug development. To enhance the utility of the data, it is desirable to develop a database of chemical compounds and corresponding activities from indigenous plants in Taiwan. A database of anticancer, antiplatelet, and antituberculosis phytochemicals from indigenous plants in Taiwan was constructed. The database, TIPdb, is composed of a standardized format of published anticancer, antiplatelet, and antituberculosis phytochemicals from indigenous plants in Taiwan. A browse function was implemented for users to browse the database in a taxonomy-based manner. Search functions can be utilized to filter records of interest by botanical name, part, chemical class, or compound name. The structured and searchable database TIPdb was constructed to serve as a comprehensive and standardized resource for anticancer, antiplatelet, and antituberculosis compounds search. The manually curated chemical structures and activities provide a great opportunity to develop quantitative structure-activity relationship models for the high-throughput screening of potential anticancer, antiplatelet, and antituberculosis drugs.

Terminology of the public relations field: corpus — automatic term recognition — terminology database

Directory of Open Access Journals (Sweden)

Nataša Logar Berginc

2013-12-01

Full Text Available The article describes an analysis of automatic term recognition results performed for single- and multi-word terms with the LUIZ term extraction system. The target application of the results is a terminology database of Public Relations and the main resource the KoRP Public Relations Corpus. Our analysis is focused on two segments: (a single-word noun term candidates, which we compare with the frequency list of nouns from KoRP and evaluate termhood on the basis of the judgements of two domain experts, and (b multi-word term candidates with verb and noun as headword. In order to better assess the performance of the system and the soundness of our approach we also performed an analysis of recall. Our results show that the terminological relevance of extracted nouns is indeed higher than that of merely frequent nouns, and that verbal phrases only rarely count as proper terms. The most productive patterns of multi-word terms with noun as a headword have the following structure: [adjective + noun], [adjective + and + adjective + noun] and [adjective + adjective + noun]. The analysis of recall shows low inter-annotator agreement, but nevertheless very satisfactory recall levels.

FY 1998 survey report. Examinational research on the construction of body function database; 1998 nendo chosa hokokusho. Shintai kino database no kochiku ni kansuru chosa kenkyu

Energy Technology Data Exchange (ETDEWEB)

NONE

1999-03-01

The body function database is aimed at supplying and supporting products and environment friendly to aged people by supplying the data on body function of aged people in case of planning, designing and production when companies supply the products and environment. As a method for survey, group measuring was made for measurement of visual characteristics. For the measurement of action characteristics, the moving action including posture change was studied, the experimental plan was carried out, and items of group measurement and measuring methods were finally proposed. The database structure was made public at the end of this fiscal year, through the pre-publication/evaluation after the trial evaluation conducted using pilot database. In the study of the measurement of action characteristics, the verification test was conducted for a small-size group. By this, the measurement of action characteristics was finally proposed. In the body function database system, subjects on operation were extracted/bettered by trially evaluating pilot database, and also adjustment of right relations toward publication and preparation of management methods were made. An evaluation version was made supposing its publication. (NEDO)

Dealing with the Data Deluge: Handling the Multitude Of Chemical Biology Data Sources.

Science.gov (United States)

Guha, Rajarshi; Nguyen, Dac-Trung; Southall, Noel; Jadhav, Ajit

2012-09-01

Over the last 20 years, there has been an explosion in the amount and type of biological and chemical data that has been made publicly available in a variety of online databases. While this means that vast amounts of information can be found online, there is no guarantee that it can be found easily (or at all). A scientist searching for a specific piece of information is faced with a daunting task - many databases have overlapping content, use their own identifiers and, in some cases, have arcane and unintuitive user interfaces. In this overview, a variety of well known data sources for chemical and biological information are highlighted, focusing on those most useful for chemical biology research. The issue of using multiple data sources together and the associated problems such as identifier disambiguation are highlighted. A brief discussion is then provided on Tripod, a recently developed platform that supports the integration of arbitrary data sources, providing users a simple interface to search across a federated collection of resources.

Environmental Chemicals in Breast Milk

Science.gov (United States)

Most of the information available on environmental chemicals in breast milk is focused on persistent, lipophilic chemicals; the database on levels of these chemicals has expanded substantially since the 1950s. Currently, various types of chemicals are measured in breast milk and ...

ChemiRs: a web application for microRNAs and chemicals.

Science.gov (United States)

Su, Emily Chia-Yu; Chen, Yu-Sing; Tien, Yun-Cheng; Liu, Jeff; Ho, Bing-Ching; Yu, Sung-Liang; Singh, Sher

2016-04-18

MicroRNAs (miRNAs) are about 22 nucleotides, non-coding RNAs that affect various cellular functions, and play a regulatory role in different organisms including human. Until now, more than 2500 mature miRNAs in human have been discovered and registered, but still lack of information or algorithms to reveal the relations among miRNAs, environmental chemicals and human health. Chemicals in environment affect our health and daily life, and some of them can lead to diseases by inferring biological pathways. We develop a creditable online web server, ChemiRs, for predicting interactions and relations among miRNAs, chemicals and pathways. The database not only compares gene lists affected by chemicals and miRNAs, but also incorporates curated pathways to identify possible interactions. Here, we manually retrieved associations of miRNAs and chemicals from biomedical literature. We developed an online system, ChemiRs, which contains miRNAs, diseases, Medical Subject Heading (MeSH) terms, chemicals, genes, pathways and PubMed IDs. We connected each miRNA to miRBase, and every current gene symbol to HUGO Gene Nomenclature Committee (HGNC) for genome annotation. Human pathway information is also provided from KEGG and REACTOME databases. Information about Gene Ontology (GO) is queried from GO Online SQL Environment (GOOSE). With a user-friendly interface, the web application is easy to use. Multiple query results can be easily integrated and exported as report documents in PDF format. Association analysis of miRNAs and chemicals can help us understand the pathogenesis of chemical components. ChemiRs is freely available for public use at http://omics.biol.ntnu.edu.tw/ChemiRs .

International scientific seminar «Chronicle of Nature – a common database for scientific analysis and joint planning of scientific publications»

Directory of Open Access Journals (Sweden)

Juri P. Kurhinen

2016-05-01

Full Text Available Provides information about the results of the international scienti fic seminar «Сhronicle of Nature – a common database for scientific analysis and joint planning of scientific publications», held at Findland-Russian project «Linking environmental change to biodiversity change: large scale analysis оf Eurasia ecosystem».

A KINETIC DATABASE FOR ASTROCHEMISTRY (KIDA)

International Nuclear Information System (INIS)

Wakelam, V.; Pavone, B.; Hébrard, E.; Hersant, F.; Herbst, E.; Loison, J.-C.; Chandrasekaran, V.; Bergeat, A.; Smith, I. W. M.; Adams, N. G.; Bacchus-Montabonel, M.-C.; Béroff, K.; Bierbaum, V. M.; Chabot, M.; Dalgarno, A.; Van Dishoeck, E. F.; Faure, A.; Geppert, W. D.; Gerlich, D.; Galli, D.

2012-01-01

We present a novel chemical database for gas-phase astrochemistry. Named the KInetic Database for Astrochemistry (KIDA), this database consists of gas-phase reactions with rate coefficients and uncertainties that will be vetted to the greatest extent possible. Submissions of measured and calculated rate coefficients are welcome, and will be studied by experts before inclusion into the database. Besides providing kinetic information for the interstellar medium, KIDA is planned to contain such data for planetary atmospheres and for circumstellar envelopes. Each year, a subset of the reactions in the database (kida.uva) will be provided as a network for the simulation of the chemistry of dense interstellar clouds with temperatures between 10 K and 300 K. We also provide a code, named Nahoon, to study the time-dependent gas-phase chemistry of zero-dimensional and one-dimensional interstellar sources.

Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

Energy Technology Data Exchange (ETDEWEB)

Alves, Vinicius M. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Muratov, Eugene [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Laboratory of Theoretical Chemistry, A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa 65080 (Ukraine); Fourches, Denis [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Strickland, Judy; Kleinstreuer, Nicole [ILS/Contractor Supporting the NTP Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), P.O. Box 13501, Research Triangle Park, NC 27709 (United States); Andrade, Carolina H. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Tropsha, Alexander, E-mail: alex_tropsha@unc.edu [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States)

2015-04-15

Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few rigorously validated QSAR models with defined applicability domains (AD) that were developed using a large group of chemically diverse compounds. In this study, we have aimed to compile, curate, and integrate the largest publicly available dataset related to chemically-induced skin sensitization, use this data to generate rigorously validated and QSAR models for skin sensitization, and employ these models as a virtual screening tool for identifying putative sensitizers among environmental chemicals. We followed best practices for model building and validation implemented with our predictive QSAR workflow using Random Forest modeling technique in combination with SiRMS and Dragon descriptors. The Correct Classification Rate (CCR) for QSAR models discriminating sensitizers from non-sensitizers was 71–88% when evaluated on several external validation sets, within a broad AD, with positive (for sensitizers) and negative (for non-sensitizers) predicted rates of 85% and 79% respectively. When compared to the skin sensitization module included in the OECD QSAR Toolbox as well as to the skin sensitization model in publicly available VEGA software, our models showed a significantly higher prediction accuracy for the same sets of external compounds as evaluated by Positive Predicted Rate, Negative Predicted Rate, and CCR. These models were applied to identify putative chemical hazards in the Scorecard database of possible skin or sense organ toxicants as primary candidates for experimental validation. - Highlights: • It was compiled the largest publicly-available skin sensitization dataset. • Predictive QSAR models were developed for skin sensitization. • Developed models have higher prediction accuracy than OECD QSAR Toolbox. • Putative

Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

International Nuclear Information System (INIS)

Alves, Vinicius M.; Muratov, Eugene; Fourches, Denis; Strickland, Judy; Kleinstreuer, Nicole; Andrade, Carolina H.; Tropsha, Alexander

2015-01-01

Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few rigorously validated QSAR models with defined applicability domains (AD) that were developed using a large group of chemically diverse compounds. In this study, we have aimed to compile, curate, and integrate the largest publicly available dataset related to chemically-induced skin sensitization, use this data to generate rigorously validated and QSAR models for skin sensitization, and employ these models as a virtual screening tool for identifying putative sensitizers among environmental chemicals. We followed best practices for model building and validation implemented with our predictive QSAR workflow using Random Forest modeling technique in combination with SiRMS and Dragon descriptors. The Correct Classification Rate (CCR) for QSAR models discriminating sensitizers from non-sensitizers was 71–88% when evaluated on several external validation sets, within a broad AD, with positive (for sensitizers) and negative (for non-sensitizers) predicted rates of 85% and 79% respectively. When compared to the skin sensitization module included in the OECD QSAR Toolbox as well as to the skin sensitization model in publicly available VEGA software, our models showed a significantly higher prediction accuracy for the same sets of external compounds as evaluated by Positive Predicted Rate, Negative Predicted Rate, and CCR. These models were applied to identify putative chemical hazards in the Scorecard database of possible skin or sense organ toxicants as primary candidates for experimental validation. - Highlights: • It was compiled the largest publicly-available skin sensitization dataset. • Predictive QSAR models were developed for skin sensitization. • Developed models have higher prediction accuracy than OECD QSAR Toolbox. • Putative

MetaboLights: An Open-Access Database Repository for Metabolomics Data.

Science.gov (United States)

Kale, Namrata S; Haug, Kenneth; Conesa, Pablo; Jayseelan, Kalaivani; Moreno, Pablo; Rocca-Serra, Philippe; Nainala, Venkata Chandrasekhar; Spicer, Rachel A; Williams, Mark; Li, Xuefei; Salek, Reza M; Griffin, Julian L; Steinbeck, Christoph

2016-03-24

MetaboLights is the first general purpose, open-access database repository for cross-platform and cross-species metabolomics research at the European Bioinformatics Institute (EMBL-EBI). Based upon the open-source ISA framework, MetaboLights provides Metabolomics Standard Initiative (MSI) compliant metadata and raw experimental data associated with metabolomics experiments. Users can upload their study datasets into the MetaboLights Repository. These studies are then automatically assigned a stable and unique identifier (e.g., MTBLS1) that can be used for publication reference. The MetaboLights Reference Layer associates metabolites with metabolomics studies in the archive and is extensively annotated with data fields such as structural and chemical information, NMR and MS spectra, target species, metabolic pathways, and reactions. The database is manually curated with no specific release schedules. MetaboLights is also recommended by journals for metabolomics data deposition. This unit provides a guide to using MetaboLights, downloading experimental data, and depositing metabolomics datasets using user-friendly submission tools. Copyright © 2016 John Wiley & Sons, Inc.

Enhanced Publications Linking Publications and Research Data in Digital Repositories

CERN Document Server

Vernooy-Gerritsen, Marjan

2009-01-01

The traditional publication will be overhauled by the 'Enhanced Publication'. This is a publication that is enhanced with research data, extra materials, post publication data, and database records. It has an object-based structure with explicit l

ARTI Refrigerant Database. [Quarterly progress report, 1 July 1993--30 September 1993

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M.

1993-11-28

The Refrigerant Database consolidates and facilitates access to information to assist industry in developing equipment using alternative refrigerants. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern. The database provides bibliographic citations and abstracts for publications that may be useful in research and design of air-conditioning and refrigeration equipment. The complete documents are not included, though some may be added at a later date. The database identifies sources of specific information on R-32, R-123, R-124, R-125, R-134, R134a, R-141b, R-142b, R-143a, R-152a, R-227ea, R-245ca, R-290 (propane), R-717 (ammonia), ethers, and others as well as azeotropic and zeotropic blends of these fluids. It addresses lubricants including alkylbenzene, polyalkylene glycol, polyol ester, and other synthetics as well as mineral oils. It also references documents addressing compatibility of refrigerants and lubricants with metals, plastics, elastomers, motor insulation, and other materials used in refrigerant circuits. Incomplete citations or abstracts are provided for some documents. They are included to accelerate availability of the information and will be completed or replaced in future updates.

Comprehensive T-matrix Reference Database: A 2009-2011 Update

Science.gov (United States)

Zakharova, Nadezhda T.; Videen, G.; Khlebtsov, Nikolai G.

2012-01-01

The T-matrix method is one of the most versatile and efficient theoretical techniques widely used for the computation of electromagnetic scattering by single and composite particles, discrete random media, and particles in the vicinity of an interface separating two half-spaces with different refractive indices. This paper presents an update to the comprehensive database of peer-reviewed T-matrix publications compiled by us previously and includes the publications that appeared since 2009. It also lists several earlier publications not included in the original database.

Comprehensive T-Matrix Reference Database: A 2007-2009 Update

Science.gov (United States)

Mishchenko, Michael I.; Zakharova, Nadia T.; Videen, Gorden; Khlebtsov, Nikolai G.; Wriedt, Thomas

2010-01-01

The T-matrix method is among the most versatile, efficient, and widely used theoretical techniques for the numerically exact computation of electromagnetic scattering by homogeneous and composite particles, clusters of particles, discrete random media, and particles in the vicinity of an interface separating two half-spaces with different refractive indices. This paper presents an update to the comprehensive database of T-matrix publications compiled by us previously and includes the publications that appeared since 2007. It also lists several earlier publications not included in the original database.

The PMDB Protein Model Database

Science.gov (United States)

Castrignanò, Tiziana; De Meo, Paolo D'Onorio; Cozzetto, Domenico; Talamo, Ivano Giuseppe; Tramontano, Anna

2006-01-01

The Protein Model Database (PMDB) is a public resource aimed at storing manually built 3D models of proteins. The database is designed to provide access to models published in the scientific literature, together with validating experimental data. It is a relational database and it currently contains >74 000 models for ∼240 proteins. The system is accessible at and allows predictors to submit models along with related supporting evidence and users to download them through a simple and intuitive interface. Users can navigate in the database and retrieve models referring to the same target protein or to different regions of the same protein. Each model is assigned a unique identifier that allows interested users to directly access the data. PMID:16381873

“NaKnowBase”: A Nanomaterials Relational Database

Science.gov (United States)

NaKnowBase is an internal relational database populated with data from peer-reviewed ORD nanomaterials research publications. The database focuses on papers describing the actions of nanomaterials in environmental or biological media including their interactions, transformations...

The Lung Image Database Consortium (LIDC) and Image Database Resource Initiative (IDRI): A Completed Reference Database of Lung Nodules on CT Scans

International Nuclear Information System (INIS)

2011-01-01

Purpose: The development of computer-aided diagnostic (CAD) methods for lung nodule detection, classification, and quantitative assessment can be facilitated through a well-characterized repository of computed tomography (CT) scans. The Lung Image Database Consortium (LIDC) and Image Database Resource Initiative (IDRI) completed such a database, establishing a publicly available reference for the medical imaging research community. Initiated by the National Cancer Institute (NCI), further advanced by the Foundation for the National Institutes of Health (FNIH), and accompanied by the Food and Drug Administration (FDA) through active participation, this public-private partnership demonstrates the success of a consortium founded on a consensus-based process. Methods: Seven academic centers and eight medical imaging companies collaborated to identify, address, and resolve challenging organizational, technical, and clinical issues to provide a solid foundation for a robust database. The LIDC/IDRI Database contains 1018 cases, each of which includes images from a clinical thoracic CT scan and an associated XML file that records the results of a two-phase image annotation process performed by four experienced thoracic radiologists. In the initial blinded-read phase, each radiologist independently reviewed each CT scan and marked lesions belonging to one of three categories (''nodule≥3 mm,''''nodule<3 mm,'' and ''non-nodule≥3 mm''). In the subsequent unblinded-read phase, each radiologist independently reviewed their own marks along with the anonymized marks of the three other radiologists to render a final opinion. The goal of this process was to identify as completely as possible all lung nodules in each CT scan without requiring forced consensus. Results: The Database contains 7371 lesions marked ''nodule'' by at least one radiologist. 2669 of these lesions were marked ''nodule≥3 mm'' by at least one radiologist, of which 928 (34.7%) received such marks from all

Development of helium isotopic database in Japan

International Nuclear Information System (INIS)

Kusano, Tomohiro; Asamori, Koichi; Umeda, Koji

2012-09-01

We constructed “Helium Isotopic Database in Japan”, which includes isotope ratios of noble gases and chemical compositions of gas samples collected from hot springs and drinking water wells. The helium isotopes are excellent natural tracers for indicating the presence of mantle derived volatiles, because they are chemically inert and thus conserved in crustal rock-water systems. It is common knowledge that mantle degassing does not occur homogeneously over the Earth's surface. The 3 He/ 4 He ratios higher than the typical crustal values are interpreted to indicate that transfer of mantle volatiles into the crust by processes or mechanisms such as magmatic intrusion, faulting. In particular the spatial variation of helium isotope ratios could provide a valuable information to identify volcanic regions and tectonically active areas. The database was compiled geochemical data of hot spring gas etc. from 108 published papers. As a result of the data compiling, the database has 1728 helium isotopic data. A CD-ROM is attached as an appendix. (author)

Construction of a Linux based chemical and biological information system.

Science.gov (United States)

Molnár, László; Vágó, István; Fehér, András

2003-01-01

A chemical and biological information system with a Web-based easy-to-use interface and corresponding databases has been developed. The constructed system incorporates all chemical, numerical and textual data related to the chemical compounds, including numerical biological screen results. Users can search the database by traditional textual/numerical and/or substructure or similarity queries through the web interface. To build our chemical database management system, we utilized existing IT components such as ORACLE or Tripos SYBYL for database management and Zope application server for the web interface. We chose Linux as the main platform, however, almost every component can be used under various operating systems.

Advancements in web-database applications for rabies surveillance

Directory of Open Access Journals (Sweden)

Bélanger Denise

2011-08-01

Full Text Available Abstract Background Protection of public health from rabies is informed by the analysis of surveillance data from human and animal populations. In Canada, public health, agricultural and wildlife agencies at the provincial and federal level are responsible for rabies disease control, and this has led to multiple agency-specific data repositories. Aggregation of agency-specific data into one database application would enable more comprehensive data analyses and effective communication among participating agencies. In Québec, RageDB was developed to house surveillance data for the raccoon rabies variant, representing the next generation in web-based database applications that provide a key resource for the protection of public health. Results RageDB incorporates data from, and grants access to, all agencies responsible for the surveillance of raccoon rabies in Québec. Technological advancements of RageDB to rabies surveillance databases include 1 automatic integration of multi-agency data and diagnostic results on a daily basis; 2 a web-based data editing interface that enables authorized users to add, edit and extract data; and 3 an interactive dashboard to help visualize data simply and efficiently, in table, chart, and cartographic formats. Furthermore, RageDB stores data from citizens who voluntarily report sightings of rabies suspect animals. We also discuss how sightings data can indicate public perception to the risk of racoon rabies and thus aid in directing the allocation of disease control resources for protecting public health. Conclusions RageDB provides an example in the evolution of spatio-temporal database applications for the storage, analysis and communication of disease surveillance data. The database was fast and inexpensive to develop by using open-source technologies, simple and efficient design strategies, and shared web hosting. The database increases communication among agencies collaborating to protect human health from

Cα and Cβ Carbon-13 Chemical Shifts in Proteins From an Empirical Database

International Nuclear Information System (INIS)

Iwadate, Mitsuo; Asakura, Tetsuo; Williamson, Michael P.

1999-01-01

We have constructed an extensive database of 13C Cα and Cβ chemical shifts in proteins of solution, for proteins of which a high-resolution crystal structure exists, and for which the crystal structure has been shown to be essentially identical to the solution structure. There is no systematic effect of temperature, reference compound, or pH on reported shifts, but there appear to be differences in reported shifts arising from referencing differences of up to 4.2 ppm. The major factor affecting chemical shifts is the backbone geometry, which causes differences of ca. 4 ppm between typical α- helix and β-sheet geometries for Cα, and of ca. 2 ppm for Cβ. The side-chain dihedral angle χ1 has an effect of up to 0.5 ppm on the Cα shift, particularly for amino acids with branched side-chains at Cβ. Hydrogen bonding to main-chain atoms has an effect of up to 0.9 ppm, which depends on the main- chain conformation. The sequence of the protein and ring-current shifts from aromatic rings have an insignificant effect (except for residues following proline). There are significant differences between different amino acid types in the backbone geometry dependence; the amino acids can be grouped together into five different groups with different φ,ψ shielding surfaces. The overall fit of individual residues to a single non-residue-specific surface, incorporating the effects of hydrogen bonding and χ1 angle, is 0.96 ppm for both Cα and Cβ. The results from this study are broadly similar to those from ab initio studies, but there are some differences which could merit further attention

The Danish Urogynaecological Database

DEFF Research Database (Denmark)

Guldberg, Rikke; Brostrøm, Søren; Hansen, Jesper Kjær

2013-01-01

in the DugaBase from 1 January 2009 to 31 October 2010, using medical records as a reference. RESULTS: A total of 16,509 urogynaecological procedures were registered in the DugaBase by 31 December 2010. The database completeness has increased by calendar time, from 38.2 % in 2007 to 93.2 % in 2010 for public......INTRODUCTION AND HYPOTHESIS: The Danish Urogynaecological Database (DugaBase) is a nationwide clinical database established in 2006 to monitor, ensure and improve the quality of urogynaecological surgery. We aimed to describe its establishment and completeness and to validate selected variables....... This is the first study based on data from the DugaBase. METHODS: The database completeness was calculated as a comparison between urogynaecological procedures reported to the Danish National Patient Registry and to the DugaBase. Validity was assessed for selected variables from a random sample of 200 women...

Transport Coefficients for the NASA Lewis Chemical Equilibrium Program

Science.gov (United States)

Svehla, Roger A.

1995-01-01

The new transport property data that will be used in the NASA Lewis Research Center's Chemical Equilibrium and Applications Program (CEA) is presented. It complements a previous publication that documented the thermodynamic and transport property data then in use. Sources of the data and a brief description of the method by which the data were obtained are given. Coefficients to calculate the viscosity, thermal conductivity, and binary interactions are given for either one, or usually, two temperature intervals, typically 300 to 1000 K and 1000 to 5000 K. The form of the transport equation is the same as used previously. The number of species was reduced from the previous database. Many species for which the data were estimated were eliminated from the database. Some ionneutral interactions were added.

“NaKnowBase”: A Nanomaterials Relational Database

Science.gov (United States)

NaKnowBase is a relational database populated with data from peer-reviewed ORD nanomaterials research publications. The database focuses on papers describing the actions of nanomaterials in environmental or biological media including their interactions, transformations and poten...

dBBQs: dataBase of Bacterial Quality scores

OpenAIRE

Wanchai, Visanu; Patumcharoenpol, Preecha; Nookaew, Intawat; Ussery, David

2017-01-01

Background: It is well-known that genome sequencing technologies are becoming significantly cheaper and faster. As a result of this, the exponential growth in sequencing data in public databases allows us to explore ever growing large collections of genome sequences. However, it is less known that the majority of available sequenced genome sequences in public databases are not complete, drafts of varying qualities. We have calculated quality scores for around 100,000 bacterial genomes from al...

The Genetic Activity Profile database.

Science.gov (United States)

Waters, M D; Stack, H F; Garrett, N E; Jackson, M A

1991-12-01

A graphic approach termed a Genetic Activity Profile (GAP) has been developed to display a matrix of data on the genetic and related effects of selected chemical agents. The profiles provide a visual overview of the quantitative (doses) and qualitative (test results) data for each chemical. Either the lowest effective dose (LED) or highest ineffective dose (HID) is recorded for each agent and bioassay. Up to 200 different test systems are represented across the GAP. Bioassay systems are organized according to the phylogeny of the test organisms and the end points of genetic activity. The methodology for the production and evaluation of GAPs has been developed in collaboration with the International Agency for Research on Cancer. Data on individual chemicals have been compiled by IARC and by the U.S. Environmental Protection Agency. Data are available on 299 compounds selected from volumes 1-50 of the IARC Monographs and on 115 compounds identified as Superfund Priority Substances. Software to display the GAPs on an IBM-compatible personal computer is available from the authors. Structurally similar compounds frequently display qualitatively and quantitatively similar GAPs. By examining the patterns of GAPs of pairs and groups of chemicals, it is possible to make more informed decisions regarding the selection of test batteries to be used in evaluating chemical analogs. GAPs have provided useful data for the development of weight-of-evidence hazard ranking schemes. Also, some knowledge of the potential genetic activity of complex environmental mixtures may be gained from assessing the GAPs of component chemicals. The fundamental techniques and computer programs devised for the GAP database may be used to develop similar databases in other disciplines.

Aquatic plants: Test species sensitivity and minimum data requirement evaluations for chemical risk assessments and aquatic life criteria development for the USA

Science.gov (United States)

Phytotoxicity results from the publicly-available ECOTOX database were summarized for 20 chemicals and 188 aquatic plants to determine species sensitivities and the ability of a species-limited toxicity data set to serve as a surrogate for a larger data set. The lowest effect con...

75 FR 8575 - Testing of Certain High Production Volume Chemicals; Third Group of Chemicals

Science.gov (United States)

2010-02-25

...: Beilstein Database, CRC Handbook of Chemistry and Physics, Hawley's Condensed Chemical Dictionary, Illustrated Handbooks of Physical- Chemical Properties and Environmental Fate for Organic Chemicals, Merck... Coefficient: Method A (40 CFR 799.6755--shake flask). Method B (ASTM E 1147-92(2005)--liquid chromatography...

Compliance with minimum information guidelines in public metabolomics repositories.

Science.gov (United States)

Spicer, Rachel A; Salek, Reza; Steinbeck, Christoph

2017-09-26

The Metabolomics Standards Initiative (MSI) guidelines were first published in 2007. These guidelines provided reporting standards for all stages of metabolomics analysis: experimental design, biological context, chemical analysis and data processing. Since 2012, a series of public metabolomics databases and repositories, which accept the deposition of metabolomic datasets, have arisen. In this study, the compliance of 399 public data sets, from four major metabolomics data repositories, to the biological context MSI reporting standards was evaluated. None of the reporting standards were complied with in every publicly available study, although adherence rates varied greatly, from 0 to 97%. The plant minimum reporting standards were the most complied with and the microbial and in vitro were the least. Our results indicate the need for reassessment and revision of the existing MSI reporting standards.

Thermodynamics of Enzyme-Catalyzed Reactions Database

Science.gov (United States)

SRD 74 Thermodynamics of Enzyme-Catalyzed Reactions Database (Web, free access)   The Thermodynamics of Enzyme-Catalyzed Reactions Database contains thermodynamic data on enzyme-catalyzed reactions that have been recently published in the Journal of Physical and Chemical Reference Data (JPCRD). For each reaction the following information is provided: the reference for the data, the reaction studied, the name of the enzyme used and its Enzyme Commission number, the method of measurement, the data and an evaluation thereof.

[Bibliografic resources on chemical risk administration and prevention].

Science.gov (United States)

Calera Rubio, Alfonso A; Juan Quilis, Verónica; López Samaniego, Luz M; Caballero Pérez, Pablo; Ronda Pérez, Elena

2005-01-01

The documentation produced by public and private institutions in relation to the chemical risk constitutes an essential tool for prevention. The objective of this research is to locate and to revise the documents related to the management of the prevention of chemical risk focus to PYMES in Spain from 1995 to 2004. The methodology carried out for the selection of the bibliographical materials has been the consultation of automated databases and Web pages. 812 documents have been identified. Most corresponds to grey literature. The thematic more frequent has been the security and the most frequent objective of the papers has been the prevention. Most of the documents go to the technical sector. The results suggest that although that there is a great diversity of documents in Spain dedicated to the prevention of chemical risk it seems convenient: 1) to increase their diffusion, 2) to pay attention to the communication of the risks, 3) to investigate and to translate the research in good practice.

Correlates of Access to Business Research Databases

Science.gov (United States)

Gottfried, John C.

2010-01-01

This study examines potential correlates of business research database access through academic libraries serving top business programs in the United States. Results indicate that greater access to research databases is related to enrollment in graduate business programs, but not to overall enrollment or status as a public or private institution.…

Bibliographical database of radiation biological dosimetry and risk assessment: Part 1, through June 1988

Energy Technology Data Exchange (ETDEWEB)

Straume, T.; Ricker, Y.; Thut, M.

1988-08-29

This database was constructed to support research in radiation biological dosimetry and risk assessment. Relevant publications were identified through detailed searches of national and international electronic databases and through our personal knowledge of the subject. Publications were numbered and key worded, and referenced in an electronic data-retrieval system that permits quick access through computerized searches on publication number, authors, key words, title, year, and journal name. Photocopies of all publications contained in the database are maintained in a file that is numerically arranged by citation number. This report of the database is provided as a useful reference and overview. It should be emphasized that the database will grow as new citations are added to it. With that in mind, we arranged this report in order of ascending citation number so that follow-up reports will simply extend this document. The database cite 1212 publications. Publications are from 119 different scientific journals, 27 of these journals are cited at least 5 times. It also contains reference to 42 books and published symposia, and 129 reports. Information relevant to radiation biological dosimetry and risk assessment is widely distributed among the scientific literature, although a few journals clearly dominate. The four journals publishing the largest number of relevant papers are Health Physics, Mutation Research, Radiation Research, and International Journal of Radiation Biology. Publications in Health Physics make up almost 10% of the current database.

Bibliographical database of radiation biological dosimetry and risk assessment: Part 1, through June 1988

International Nuclear Information System (INIS)

Straume, T.; Ricker, Y.; Thut, M.

1988-01-01

This database was constructed to support research in radiation biological dosimetry and risk assessment. Relevant publications were identified through detailed searches of national and international electronic databases and through our personal knowledge of the subject. Publications were numbered and key worded, and referenced in an electronic data-retrieval system that permits quick access through computerized searches on publication number, authors, key words, title, year, and journal name. Photocopies of all publications contained in the database are maintained in a file that is numerically arranged by citation number. This report of the database is provided as a useful reference and overview. It should be emphasized that the database will grow as new citations are added to it. With that in mind, we arranged this report in order of ascending citation number so that follow-up reports will simply extend this document. The database cite 1212 publications. Publications are from 119 different scientific journals, 27 of these journals are cited at least 5 times. It also contains reference to 42 books and published symposia, and 129 reports. Information relevant to radiation biological dosimetry and risk assessment is widely distributed among the scientific literature, although a few journals clearly dominate. The four journals publishing the largest number of relevant papers are Health Physics, Mutation Research, Radiation Research, and International Journal of Radiation Biology. Publications in Health Physics make up almost 10% of the current database

ARTI refrigerant database

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M. [Calm (James M.), Great Falls, VA (United States)

1999-01-01

The Refrigerant Database is an information system on alternative refrigerants, associated lubricants, and their use in air conditioning and refrigeration. It consolidates and facilities access to property, compatibility, environmental, safety, application and other information. It provides corresponding information on older refrigerants, to assist manufacturers and those using alternative refrigerants, to make comparisons and determine differences. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern.

ARTI refrigerant database

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M.

1996-07-01

The Refrigerant Database is an information system on alternative refrigerants, associated lubricants, and their use in air conditioning and refrigeration. It consolidates and facilitates access to property, compatibility, environmental, safety, application and other information. It provides corresponding information on older refrigerants, to assist manufacturers and those using alternative refrigerants, to make comparisons and determine differences. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern.

ARTI refrigerant database

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M.

1996-11-15

The Refrigerant Database is an information system on alternative refrigerants, associated lubricants, and their use in air conditioning and refrigeration. It consolidates and facilitates access to property, compatibility, environmental, safety, application and other information. It provides corresponding information on older refrigerants, to assist manufacturers and those using alternative refrigerants, to make comparisons and determine differences. The underlying purpose is to accelerate phase out of chemical compounds of environmental concern.

DDEC: Dragon database of genes implicated in esophageal cancer

International Nuclear Information System (INIS)

Essack, Magbubah; Radovanovic, Aleksandar; Schaefer, Ulf; Schmeier, Sebastian; Seshadri, Sundararajan V; Christoffels, Alan; Kaur, Mandeep; Bajic, Vladimir B

2009-01-01

Esophageal cancer ranks eighth in order of cancer occurrence. Its lethality primarily stems from inability to detect the disease during the early organ-confined stage and the lack of effective therapies for advanced-stage disease. Moreover, the understanding of molecular processes involved in esophageal cancer is not complete, hampering the development of efficient diagnostics and therapy. Efforts made by the scientific community to improve the survival rate of esophageal cancer have resulted in a wealth of scattered information that is difficult to find and not easily amendable to data-mining. To reduce this gap and to complement available cancer related bioinformatic resources, we have developed a comprehensive database (Dragon Database of Genes Implicated in Esophageal Cancer) with esophageal cancer related information, as an integrated knowledge database aimed at representing a gateway to esophageal cancer related data. Manually curated 529 genes differentially expressed in EC are contained in the database. We extracted and analyzed the promoter regions of these genes and complemented gene-related information with transcription factors that potentially control them. We further, precompiled text-mined and data-mined reports about each of these genes to allow for easy exploration of information about associations of EC-implicated genes with other human genes and proteins, metabolites and enzymes, toxins, chemicals with pharmacological effects, disease concepts and human anatomy. The resulting database, DDEC, has a useful feature to display potential associations that are rarely reported and thus difficult to identify. Moreover, DDEC enables inspection of potentially new 'association hypotheses' generated based on the precompiled reports. We hope that this resource will serve as a useful complement to the existing public resources and as a good starting point for researchers and physicians interested in EC genetics. DDEC is freely accessible to academic

Analysis of isotropic turbulence using a public database and the Web service model, and applications to study subgrid models

Science.gov (United States)

Meneveau, Charles; Yang, Yunke; Perlman, Eric; Wan, Minpin; Burns, Randal; Szalay, Alex; Chen, Shiyi; Eyink, Gregory

2008-11-01

A public database system archiving a direct numerical simulation (DNS) data set of isotropic, forced turbulence is used for studying basic turbulence dynamics. The data set consists of the DNS output on 1024-cubed spatial points and 1024 time-samples spanning about one large-scale turn-over timescale. This complete space-time history of turbulence is accessible to users remotely through an interface that is based on the Web-services model (see http://turbulence.pha.jhu.edu). Users may write and execute analysis programs on their host computers, while the programs make subroutine-like calls that request desired parts of the data over the network. The architecture of the database is briefly explained, as are some of the new functions such as Lagrangian particle tracking and spatial box-filtering. These tools are used to evaluate and compare subgrid stresses and models.

The Danish Inguinal Hernia database

DEFF Research Database (Denmark)

Friis-Andersen, Hans; Bisgaard, Thue

2016-01-01

AIM OF DATABASE: To monitor and improve nation-wide surgical outcome after groin hernia repair based on scientific evidence-based surgical strategies for the national and international surgical community. STUDY POPULATION: Patients ≥18 years operated for groin hernia. MAIN VARIABLES: Type and size...... access to their own data stratified on individual surgeons. Registrations are based on a closed, protected Internet system requiring personal codes also identifying the operating institution. A national steering committee consisting of 13 voluntary and dedicated surgeons, 11 of whom are unpaid, handles...... the medical management of the database. RESULTS: The Danish Inguinal Hernia Database comprises intraoperative data from >130,000 repairs (May 2015). A total of 49 peer-reviewed national and international publications have been published from the database (June 2015). CONCLUSION: The Danish Inguinal Hernia...

Bibliometric analysis of publications on wine tourism in the databases Scopus and WoS

Directory of Open Access Journals (Sweden)

Amador Durán Sánchez

2017-01-01

Full Text Available The aim of this study was to show the current state of scientific research regarding wine tourism, by comparing the platforms of scientific information WoS and Scopus and applying quantitative methods. For this purpose, a bibliometric study of the publications indexed in WoS and Scopus was conducted, analyzing the correlation between increases, coverage, overlap, dispersion and concentration of documents. During the search process, a set of 238 articles and 122 different journals were obtained. Based on the results of the comparative study, we conclude that WoS and Scopus databases differ in scope, data volume and coverage policies with a high degree of unique sources and articles, resulting both of them complementary and not mutually exclusive. Scopus covers the area of wine tourism better, by including a greater number of journals, papers and signatures.

Latin American protected areas: Protected from chemical pollution?

Science.gov (United States)

Rodríguez-Jorquera, Ignacio A; Siroski, Pablo; Espejo, Winfred; Nimptsch, Jorge; Choueri, Paloma Gusso; Choueri, Rodrigo Brasil; Moraga, Claudio A; Mora, Miguel; Toor, Gurpal S

2017-03-01

Protected areas (PAs) are critically important means to preserve species and maintain natural ecosystems. However, the potential impacts of chemical pollution on PAs are seldom mentioned in the scientific literature. Research on the extent of the occurrence of chemical pollution inside PAs and in-depth assessments of how chemical contaminants may adversely affect the maintenance of species abundance, species survival, and ecosystem functions are scarce to nonexistent. We investigated 1) the occurrence of chemical contaminants inside 119 PAs in Latin America from publically available databases, and 2) reviewed case studies of chemical contaminants and pollution in 4 Latin American PAs. Cases of chemical pollution and contamination inside Latin American PAs mostly originated from sources such as mining, oil, and gas extraction. To date, the focus of the research on chemical pollution research inside Latin American PAs has been primarily on the detection of contamination, typically limited to trace metals. Where management actions have occurred, they have been reactive rather than proactive. Protected areas established in wetlands are the most affected by chemical pollution. Based on the information from the pollution and/or contamination occurrence and the case studies analyzed, Latin American PAs are not well safeguarded from chemical pollution, resulting in both challenges and opportunities to conserve biodiversity and ecosystems. Integr Environ Assess Manag 2017;13:360-370. © 2016 SETAC. © 2016 SETAC.

Occupational Health and Safety in Aquaculture: Insights on Brazilian Public Policies.

Science.gov (United States)

de Oliveira, Pedro Keller; Cavalli, Richard Souto; Kunert Filho, Hiran Castagnino; Carvalho, Daiane; Benedetti, Nadine; Rotta, Marco Aurélio; Peixoto Ramos, Augusto Sávio; de Brito, Kelly Cristina Tagliari; de Brito, Benito Guimarães; da Rocha, Andréa Ferretto; Stech, Marcia Regina; Cavalli, Lissandra Souto

2017-01-01

Aquaculture has many occupational hazards, including those that are physical, chemical, biological, ergonomic, and mechanical. The risks in aquaculture are inherent, as this activity requires particular practices. The objective of the present study was to show the risks associated with the aquaculture sector and present a critical overview on the Brazilian public policies concerning aquaculture occupational health. Methods include online research involved web searches and electronic databases including Pubmed, Google Scholar, Scielo and government databases. We conducted a careful revision of Brazilian labor laws related to occupational health and safety, rural workers, and aquaculture. The results and conclusion support the idea that aquaculture requires specific and well-established industry programs and policies, especially in developing countries. Aquaculture still lacks scientific research, strategies, laws, and public policies to boost the sector with regard to occupational health and safety. The establishment of a safe workplace in aquaculture in developing countries remains a challenge for all involved in employer-employee relationships.

The PEP-II project-wide database

International Nuclear Information System (INIS)

Chan, A.; Calish, S.; Crane, G.; MacGregor, I.; Meyer, S.; Wong, J.

1995-05-01

The PEP-II Project Database is a tool for monitoring the technical and documentation aspects of this accelerator construction. It holds the PEP-II design specifications, fabrication and installation data in one integrated system. Key pieces of the database include the machine parameter list, magnet and vacuum fabrication data. CAD drawings, publications and documentation, survey and alignment data and property control. The database can be extended to contain information required for the operations phase of the accelerator and detector. Features such as viewing CAD drawing graphics from the database will be implemented in the future. This central Oracle database on a UNIX server is built using ORACLE Case tools. Users at the three collaborating laboratories (SLAC, LBL, LLNL) can access the data remotely, using various desktop computer platforms and graphical interfaces

Bibliometric analysis of Spanish scientific publications in the subject Construction & Building Technology in Web of Science database (1997-2008)

OpenAIRE

Rojas-Sola, J. I.; de San-Antonio-Gómez, C.

2010-01-01

In this paper the publications from Spanish institutions listed in the journals of the Construction & Building Technology subject of Web of Science database for the period 1997- 2008 are analyzed. The number of journals in whose is published is 35 and the number of articles was 760 (Article or Review). Also a bibliometric assessment has done and we propose two new parameters: Weighted Impact Factor and Relative Impact Factor; also includes the number of citations and the number documents ...

Database for waste glass composition and properties

International Nuclear Information System (INIS)

Peters, R.D.; Chapman, C.C.; Mendel, J.E.; Williams, C.G.

1993-09-01

A database of waste glass composition and properties, called PNL Waste Glass Database, has been developed. The source of data is published literature and files from projects funded by the US Department of Energy. The glass data have been organized into categories and corresponding data files have been prepared. These categories are glass chemical composition, thermal properties, leaching data, waste composition, glass radionuclide composition and crystallinity data. The data files are compatible with commercial database software. Glass compositions are linked to properties across the various files using a unique glass code. Programs have been written in database software language to permit searches and retrievals of data. The database provides easy access to the vast quantities of glass compositions and properties that have been studied. It will be a tool for researchers and others investigating vitrification and glass waste forms

The Vocational Guidance Research Database: A Scientometric Approach

Science.gov (United States)

Flores-Buils, Raquel; Gil-Beltran, Jose Manuel; Caballer-Miedes, Antonio; Martinez-Martinez, Miguel Angel

2012-01-01

The scientometric study of scientific output through publications in specialized journals cannot be undertaken exclusively with the databases available today. For this reason, the objective of this article is to introduce the "Base de Datos de Investigacion en Orientacion Vocacional" [Vocational Guidance Research Database], based on the…

CD-ROM-aided Databases

Science.gov (United States)

Masuyama, Keiichi

CD-ROM has rapidly evolved as a new information medium with large capacity, In the U.S. it is predicted that it will become two hundred billion yen market in three years, and thus CD-ROM is strategic target of database industry. Here in Japan the movement toward its commercialization has been active since this year. Shall CD-ROM bussiness ever conquer information market as an on-disk database or electronic publication? Referring to some cases of the applications in the U.S. the author views marketability and the future trend of this new optical disk medium.

The Lung Image Database Consortium (LIDC) and Image Database Resource Initiative (IDRI): A Completed Reference Database of Lung Nodules on CT Scans

Energy Technology Data Exchange (ETDEWEB)

NONE

2011-02-15

Purpose: The development of computer-aided diagnostic (CAD) methods for lung nodule detection, classification, and quantitative assessment can be facilitated through a well-characterized repository of computed tomography (CT) scans. The Lung Image Database Consortium (LIDC) and Image Database Resource Initiative (IDRI) completed such a database, establishing a publicly available reference for the medical imaging research community. Initiated by the National Cancer Institute (NCI), further advanced by the Foundation for the National Institutes of Health (FNIH), and accompanied by the Food and Drug Administration (FDA) through active participation, this public-private partnership demonstrates the success of a consortium founded on a consensus-based process. Methods: Seven academic centers and eight medical imaging companies collaborated to identify, address, and resolve challenging organizational, technical, and clinical issues to provide a solid foundation for a robust database. The LIDC/IDRI Database contains 1018 cases, each of which includes images from a clinical thoracic CT scan and an associated XML file that records the results of a two-phase image annotation process performed by four experienced thoracic radiologists. In the initial blinded-read phase, each radiologist independently reviewed each CT scan and marked lesions belonging to one of three categories (''nodule{>=}3 mm,''''nodule<3 mm,'' and ''non-nodule{>=}3 mm''). In the subsequent unblinded-read phase, each radiologist independently reviewed their own marks along with the anonymized marks of the three other radiologists to render a final opinion. The goal of this process was to identify as completely as possible all lung nodules in each CT scan without requiring forced consensus. Results: The Database contains 7371 lesions marked ''nodule'' by at least one radiologist. 2669 of these lesions were marked &apos

Endocrine-disrupting chemicals and public health protection

DEFF Research Database (Denmark)

Zoeller, R Thomas; Brown, T R; Doan, L L

2012-01-01

An endocrine-disrupting chemical (EDC) is an exogenous chemical, or mixture of chemicals, that can interfere with any aspect of hormone action. The potential for deleterious effects of EDC must be considered relative to the regulation of hormone synthesis, secretion, and actions and the variabili...

WGDB: Wood Gene Database with search interface.

Science.gov (United States)

Goyal, Neha; Ginwal, H S

2014-01-01

Wood quality can be defined in terms of particular end use with the involvement of several traits. Over the last fifteen years researchers have assessed the wood quality traits in forest trees. The wood quality was categorized as: cell wall biochemical traits, fibre properties include the microfibril angle, density and stiffness in loblolly pine [1]. The user friendly and an open-access database has been developed named Wood Gene Database (WGDB) for describing the wood genes along the information of protein and published research articles. It contains 720 wood genes from species namely Pinus, Deodar, fast growing trees namely Poplar, Eucalyptus. WGDB designed to encompass the majority of publicly accessible genes codes for cellulose, hemicellulose and lignin in tree species which are responsive to wood formation and quality. It is an interactive platform for collecting, managing and searching the specific wood genes; it also enables the data mining relate to the genomic information specifically in Arabidopsis thaliana, Populus trichocarpa, Eucalyptus grandis, Pinus taeda, Pinus radiata, Cedrus deodara, Cedrus atlantica. For user convenience, this database is cross linked with public databases namely NCBI, EMBL & Dendrome with the search engine Google for making it more informative and provides bioinformatics tools named BLAST,COBALT. The database is freely available on www.wgdb.in.

Large-scale Health Information Database and Privacy Protection*1

OpenAIRE

YAMAMOTO, Ryuichi

2016-01-01

Japan was once progressive in the digitalization of healthcare fields but unfortunately has fallen behind in terms of the secondary use of data for public interest. There has recently been a trend to establish large-scale health databases in the nation, and a conflict between data use for public interest and privacy protection has surfaced as this trend has progressed. Databases for health insurance claims or for specific health checkups and guidance services were created according to the law...

The AMMA database

Science.gov (United States)

Boichard, Jean-Luc; Brissebrat, Guillaume; Cloche, Sophie; Eymard, Laurence; Fleury, Laurence; Mastrorillo, Laurence; Moulaye, Oumarou; Ramage, Karim

2010-05-01

The AMMA project includes aircraft, ground-based and ocean measurements, an intensive use of satellite data and diverse modelling studies. Therefore, the AMMA database aims at storing a great amount and a large variety of data, and at providing the data as rapidly and safely as possible to the AMMA research community. In order to stimulate the exchange of information and collaboration between researchers from different disciplines or using different tools, the database provides a detailed description of the products and uses standardized formats. The AMMA database contains: - AMMA field campaigns datasets; - historical data in West Africa from 1850 (operational networks and previous scientific programs); - satellite products from past and future satellites, (re-)mapped on a regular latitude/longitude grid and stored in NetCDF format (CF Convention); - model outputs from atmosphere or ocean operational (re-)analysis and forecasts, and from research simulations. The outputs are processed as the satellite products are. Before accessing the data, any user has to sign the AMMA data and publication policy. This chart only covers the use of data in the framework of scientific objectives and categorically excludes the redistribution of data to third parties and the usage for commercial applications. Some collaboration between data producers and users, and the mention of the AMMA project in any publication is also required. The AMMA database and the associated on-line tools have been fully developed and are managed by two teams in France (IPSL Database Centre, Paris and OMP, Toulouse). Users can access data of both data centres using an unique web portal. This website is composed of different modules : - Registration: forms to register, read and sign the data use chart when an user visits for the first time - Data access interface: friendly tool allowing to build a data extraction request by selecting various criteria like location, time, parameters... The request can

1.15 - Structural Chemogenomics Databases to Navigate Protein–Ligand Interaction Space

NARCIS (Netherlands)

Kanev, G.K.; Kooistra, A.J.; de Esch, I.J.P.; de Graaf, C.

2017-01-01

Structural chemogenomics databases allow the integration and exploration of heterogeneous genomic, structural, chemical, and pharmacological data in order to extract useful information that is applicable for the discovery of new protein targets and biologically active molecules. Integrated databases

78 FR 67141 - Antimony Trioxide (ATO) TSCA Chemical Risk Assessment; Notice of Public Meetings and Opportunity...

Science.gov (United States)

2013-11-08

...On September 27, 2013, EPA announced that it would be holding three peer review meetings by web connect and teleconference on October 16, 2013, October 31, 2013, and November 14, 2013, regarding EPA's draft Toxic Substances Control Act (TSCA) chemical risk assessment, ``TSCA Workplan Chemical Risk Assessment for ATO.'' Due to the government shutdown, however, EPA has rescheduled the peer review meetings and is announcing the rescheduled meetings in this notice. EPA is also extending the due date for public comments.

Go Figure: Computer Database Adds the Personal Touch.

Science.gov (United States)

Gaffney, Jean; Crawford, Pat

1992-01-01

A database for recordkeeping for a summer reading club was developed for a public library system using an IBM PC and Microsoft Works. Use of the database resulted in more efficient program management, giving librarians more time to spend with patrons and enabling timely awarding of incentives. (LAE)

Chemical Safety Information, Site Security and Fuels Regulatory Relief Act: Public Distribution of Off-Site Consequence Analysis Information Fact Sheet

Science.gov (United States)

Based on assessments of increased risk of terrorist/criminal activity, EPA and DOJ have issued a rule that allows public access to OCA information in ways that are designed to minimize likelihood of chemical accidents and public harm.

A database of new zeolite-like materials.

Science.gov (United States)

Pophale, Ramdas; Cheeseman, Phillip A; Deem, Michael W

2011-07-21

We here describe a database of computationally predicted zeolite-like materials. These crystals were discovered by a Monte Carlo search for zeolite-like materials. Positions of Si atoms as well as unit cell, space group, density, and number of crystallographically unique atoms were explored in the construction of this database. The database contains over 2.6 M unique structures. Roughly 15% of these are within +30 kJ mol(-1) Si of α-quartz, the band in which most of the known zeolites lie. These structures have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites. The database is the result of refinement by two interatomic potentials that both satisfy the Pauli exclusion principle. The database has been deposited in the publicly available PCOD database and in www.hypotheticalzeolites.net/database/deem/. This journal is © the Owner Societies 2011

A reservoir morphology database for the conterminous United States

Science.gov (United States)

Rodgers, Kirk D.

2017-09-13

The U.S. Geological Survey, in cooperation with the Reservoir Fisheries Habitat Partnership, combined multiple national databases to create one comprehensive national reservoir database and to calculate new morphological metrics for 3,828 reservoirs. These new metrics include, but are not limited to, shoreline development index, index of basin permanence, development of volume, and other descriptive metrics based on established morphometric formulas. The new database also contains modeled chemical and physical metrics. Because of the nature of the existing databases used to compile the Reservoir Morphology Database and the inherent missing data, some metrics were not populated. One comprehensive database will assist water-resource managers in their understanding of local reservoir morphology and water chemistry characteristics throughout the continental United States.

Legume and Lotus japonicus Databases

DEFF Research Database (Denmark)

Hirakawa, Hideki; Mun, Terry; Sato, Shusei

2014-01-01

Since the genome sequence of Lotus japonicus, a model plant of family Fabaceae, was determined in 2008 (Sato et al. 2008), the genomes of other members of the Fabaceae family, soybean (Glycine max) (Schmutz et al. 2010) and Medicago truncatula (Young et al. 2011), have been sequenced. In this sec....... In this section, we introduce representative, publicly accessible online resources related to plant materials, integrated databases containing legume genome information, and databases for genome sequence and derived marker information of legume species including L. japonicus...

The Danish Depression Database

DEFF Research Database (Denmark)

Videbech, Poul Bror Hemming; Deleuran, Anette

2016-01-01

AIM OF DATABASE: The purpose of the Danish Depression Database (DDD) is to monitor and facilitate the improvement of the quality of the treatment of depression in Denmark. Furthermore, the DDD has been designed to facilitate research. STUDY POPULATION: Inpatients as well as outpatients...... with depression, aged above 18 years, and treated in the public psychiatric hospital system were enrolled. MAIN VARIABLES: Variables include whether the patient has been thoroughly somatically examined and has been interviewed about the psychopathology by a specialist in psychiatry. The Hamilton score as well...... as an evaluation of the risk of suicide are measured before and after treatment. Whether psychiatric aftercare has been scheduled for inpatients and the rate of rehospitalization are also registered. DESCRIPTIVE DATA: The database was launched in 2011. Every year since then ~5,500 inpatients and 7,500 outpatients...

ITER solid breeder blanket materials database

International Nuclear Information System (INIS)

Billone, M.C.; Dienst, W.; Noda, K.; Roux, N.

1993-11-01

The databases for solid breeder ceramics (Li 2 ,O, Li 4 SiO 4 , Li 2 ZrO 3 and LiAlO 2 ) and beryllium multiplier material are critically reviewed and evaluated. Emphasis is placed on physical, thermal, mechanical, chemical stability/compatibility, tritium, and radiation stability properties which are needed to assess the performance of these materials in a fusion reactor environment. Correlations are selected for design analysis and compared to the database. Areas for future research and development in blanket materials technology are highlighted and prioritized

The TMI-2 clean-up project collection and databases

International Nuclear Information System (INIS)

Osif, B.A.; Conkling, T.W.

1996-01-01

A publicly accessible collection containing several thousand of the videotapes, photographs, slides and technical reports generated during the clean-up of the TMI-2 reactor has been established by the Pennsylvania State University Libraries. The collection is intended to serve as a technical resource for the nuclear industry as well as the interested public. Two Internet-searchable databases describing the videotapes and technical reports have been created. The development and use of these materials and databases are described in this paper. (orig.)

Outputs and Growth of Primary Care Databases in the United Kingdom: Bibliometric Analysis

Directory of Open Access Journals (Sweden)

Zain Chaudhry

2017-10-01

Full Text Available Background: Electronic health database (EHD data is increasingly used by researchers. The major United Kingdom EHDs are the ‘Clinical Practice Research Datalink’ (CPRD, ‘The Health Improvement Network’ (THIN and ‘QResearch’. Over time, outputs from these databases have increased, but have not been evaluated. Objective: This study compares research outputs from CPRD, THIN and QResearch assessing growth and publication outputs over a 10-year period (2004-2013. CPRD was also reviewed separately over 20 years as a case study. Methods:  Publications from CPRD and QResearch were extracted using the Science Citation Index (SCI of the Thomson Scientific Institute for Scientific Information (Web of Science. THIN data was obtained from University College London and validated in Web of Science. All databases were analysed for growth in publications, the speciality areas and the journals in which their data have been published. Results: These databases collectively produced 1,296 publications over a ten-year period, with CPRD representing 63.6% (n=825 papers, THIN 30.4% (n=394 and QResearch 5.9% (n=77. Pharmacoepidemiology and General Medicine were the most common specialities featured. Over the 9-year period (2004-2013, publications for THIN and QResearch have slowly increased over time, whereas CPRD publications have increased substantially in last 4 years with almost 75% of CPRD publications published in the past 9 years. Conclusion: These databases are enhancing scientific research and are growing yearly, however display variability in their growth. They could become more powerful research tools if the National Health Service and general practitioners can provide accurate and comprehensive data for inclusion in these databases.

FDA toxicity databases and real-time data entry

International Nuclear Information System (INIS)

Arvidson, Kirk B.

2008-01-01

Structure-searchable electronic databases are valuable new tools that are assisting the FDA in its mission to promptly and efficiently review incoming submissions for regulatory approval of new food additives and food contact substances. The Center for Food Safety and Applied Nutrition's Office of Food Additive Safety (CFSAN/OFAS), in collaboration with Leadscope, Inc., is consolidating genetic toxicity data submitted in food additive petitions from the 1960s to the present day. The Center for Drug Evaluation and Research, Office of Pharmaceutical Science's Informatics and Computational Safety Analysis Staff (CDER/OPS/ICSAS) is separately gathering similar information from their submissions. Presently, these data are distributed in various locations such as paper files, microfiche, and non-standardized toxicology memoranda. The organization of the data into a consistent, searchable format will reduce paperwork, expedite the toxicology review process, and provide valuable information to industry that is currently available only to the FDA. Furthermore, by combining chemical structures with genetic toxicity information, biologically active moieties can be identified and used to develop quantitative structure-activity relationship (QSAR) modeling and testing guidelines. Additionally, chemicals devoid of toxicity data can be compared to known structures, allowing for improved safety review through the identification and analysis of structural analogs. Four database frameworks have been created: bacterial mutagenesis, in vitro chromosome aberration, in vitro mammalian mutagenesis, and in vivo micronucleus. Controlled vocabularies for these databases have been established. The four separate genetic toxicity databases are compiled into a single, structurally-searchable database for easy accessibility of the toxicity information. Beyond the genetic toxicity databases described here, additional databases for subchronic, chronic, and teratogenicity studies have been prepared

[The future of clinical laboratory database management system].

Science.gov (United States)

Kambe, M; Imidy, D; Matsubara, A; Sugimoto, Y

1999-09-01

To assess the present status of the clinical laboratory database management system, the difference between the Clinical Laboratory Information System and Clinical Laboratory System was explained in this study. Although three kinds of database management systems (DBMS) were shown including the relational model, tree model and network model, the relational model was found to be the best DBMS for the clinical laboratory database based on our experience and developments of some clinical laboratory expert systems. As a future clinical laboratory database management system, the IC card system connected to an automatic chemical analyzer was proposed for personal health data management and a microscope/video system was proposed for dynamic data management of leukocytes or bacteria.

Post-marketing surveillance of chemicals: organisations and databases : Workshop report

NARCIS (Netherlands)

Bouwmeester M; van Drongelen A; Graven C; Hernandez L; Herremans J; de Kaste D; Razenberg L; Vandebriel R; Piersma A; VTS; GZB

2018-01-01

The safety evaluation of chemicals is in general performed by the government, importer or manufacturer before marketing, and is based on (inter)national legislation. Less is known about the exact products in which chemicals are processed. Even though multiple institutions in the Netherlands are

Development of radionuclide parameter database on internal contamination in nuclear emergencies

International Nuclear Information System (INIS)

Zhao Li; Xu Cuihua; Li Wenhong; Su Xu

2010-01-01

Objective: To develop a radionuclide parameter database on internal contamination in nuclear emergencies. Methods: By researching the radionuclides composition discharged from different nuclear emergencies, the radionuclide parameters were achieved on physical decay, absorption and metabolism in the body from ICRP publications and some other publications. The database on internal contamination for nuclear incidents was developed by using MS Visual Studio 2005 C and MS Access programming language. Results: The radionuclide parameter database on internal contamination in nuclear emergency was established. Conclusions: The database may be very convenient for searching radionuclides and radionuclide parameter data discharged from different nuclear emergencies, which would be helpful to the monitoring and assessment and assessment of internal contamination in nuclear emergencies. (authors)

Metagenomic Taxonomy-Guided Database-Searching Strategy for Improving Metaproteomic Analysis.

Science.gov (United States)

Xiao, Jinqiu; Tanca, Alessandro; Jia, Ben; Yang, Runqing; Wang, Bo; Zhang, Yu; Li, Jing

2018-04-06

Metaproteomics provides a direct measure of the functional information by investigating all proteins expressed by a microbiota. However, due to the complexity and heterogeneity of microbial communities, it is very hard to construct a sequence database suitable for a metaproteomic study. Using a public database, researchers might not be able to identify proteins from poorly characterized microbial species, while a sequencing-based metagenomic database may not provide adequate coverage for all potentially expressed protein sequences. To address this challenge, we propose a metagenomic taxonomy-guided database-search strategy (MT), in which a merged database is employed, consisting of both taxonomy-guided reference protein sequences from public databases and proteins from metagenome assembly. By applying our MT strategy to a mock microbial mixture, about two times as many peptides were detected as with the metagenomic database only. According to the evaluation of the reliability of taxonomic attribution, the rate of misassignments was comparable to that obtained using an a priori matched database. We also evaluated the MT strategy with a human gut microbial sample, and we found 1.7 times as many peptides as using a standard metagenomic database. In conclusion, our MT strategy allows the construction of databases able to provide high sensitivity and precision in peptide identification in metaproteomic studies, enabling the detection of proteins from poorly characterized species within the microbiota.

CERCLIS (Superfund) ASCII Text Format - CPAD Database

Data.gov (United States)

U.S. Environmental Protection Agency — The Comprehensive Environmental Response, Compensation and Liability Information System (CERCLIS) (Superfund) Public Access Database (CPAD) contains a selected set...

Innovative Strategies to Develop Chemical Categories Using a Combination of Structural and Toxicological Properties

Directory of Open Access Journals (Sweden)

Monika Batke

2016-09-01

Full Text Available 1.AbstractInterest is increasing in the development of non-animal methods for toxicological evaluations. These methods are however, particularly challenging for complex toxicological endpoints such as repeated dose toxicity. European Legislation, e.g. the European Union´s Cosmetic Directive and REACH, demands the use of alternative methods. Frameworks, such as the Read-across Assessment Framework or the Adverse Outcome Pathway Knowledge Base, support the development of these methods. The aim of the project presented in this publication was to develop substance categories for a read-across with complex endpoints of toxicity based on existing databases. The basic conceptual approach was to combine structural similarity with shared mechanisms of action. Substances with similar chemical structure and toxicological profile form candidate categories suitable for read-across. We combined two databases on repeated dose toxicity, RepDose database and ELINCS database to form a common database for the identification of categories. The resulting database contained physicochemical, structural and toxicological data, which were refined and curated for cluster analyses. We applied the Predictive Clustering Tree (PCT approach for clustering chemicals based on structural and on toxicological information to detect groups of chemicals with similar toxic profiles and pathways/mechanisms of toxicity. As many of the experimental toxicity values were not available, this data was imputed by predicting them with a multi-label classification method, prior to clustering. The clustering results were evaluated by assessing chemical and toxicological similarities with the aim of identifying clusters with a concordance between structural information and toxicity profiles/mechanisms. From these chosen clusters, seven were selected for a quantitative read-across, based on a small ratio of NOAEL of the members with the highest and the lowest NOAEL in the cluster (<5. We discuss

siRNAmod: A database of experimentally validated chemically modified siRNAs.

Science.gov (United States)

Dar, Showkat Ahmad; Thakur, Anamika; Qureshi, Abid; Kumar, Manoj

2016-01-28

Small interfering RNA (siRNA) technology has vast potential for functional genomics and development of therapeutics. However, it faces many obstacles predominantly instability of siRNAs due to nuclease digestion and subsequently biologically short half-life. Chemical modifications in siRNAs provide means to overcome these shortcomings and improve their stability and potency. Despite enormous utility bioinformatics resource of these chemically modified siRNAs (cm-siRNAs) is lacking. Therefore, we have developed siRNAmod, a specialized databank for chemically modified siRNAs. Currently, our repository contains a total of 4894 chemically modified-siRNA sequences, comprising 128 unique chemical modifications on different positions with various permutations and combinations. It incorporates important information on siRNA sequence, chemical modification, their number and respective position, structure, simplified molecular input line entry system canonical (SMILES), efficacy of modified siRNA, target gene, cell line, experimental methods, reference etc. It is developed and hosted using Linux Apache MySQL PHP (LAMP) software bundle. Standard user-friendly browse, search facility and analysis tools are also integrated. It would assist in understanding the effect of chemical modifications and further development of stable and efficacious siRNAs for research as well as therapeutics. siRNAmod is freely available at: http://crdd.osdd.net/servers/sirnamod.

GenderMedDB: an interactive database of sex and gender-specific medical literature.

Science.gov (United States)

Oertelt-Prigione, Sabine; Gohlke, Björn-Oliver; Dunkel, Mathias; Preissner, Robert; Regitz-Zagrosek, Vera

2014-01-01

Searches for sex and gender-specific publications are complicated by the absence of a specific algorithm within search engines and by the lack of adequate archives to collect the retrieved results. We previously addressed this issue by initiating the first systematic archive of medical literature containing sex and/or gender-specific analyses. This initial collection has now been greatly enlarged and re-organized as a free user-friendly database with multiple functions: GenderMedDB (http://gendermeddb.charite.de). GenderMedDB retrieves the included publications from the PubMed database. Manuscripts containing sex and/or gender-specific analysis are continuously screened and the relevant findings organized systematically into disciplines and diseases. Publications are furthermore classified by research type, subject and participant numbers. More than 11,000 abstracts are currently included in the database, after screening more than 40,000 publications. The main functions of the database include searches by publication data or content analysis based on pre-defined classifications. In addition, registrants are enabled to upload relevant publications, access descriptive publication statistics and interact in an open user forum. Overall, GenderMedDB offers the advantages of a discipline-specific search engine as well as the functions of a participative tool for the gender medicine community.

Quality of life in chemical warfare survivors with ophthalmologic injuries: the first results form Iran Chemical Warfare Victims Health Assessment Study.

Science.gov (United States)

Mousavi, Batool; Soroush, Mohammad Reza; Montazeri, Ali

2009-01-19

Iraq used chemical weapons extensively against the Iranians during the Iran-Iraq war (1980-1988). The aim of this study was to assess the health related quality of life (HRQOL) in people who had ophthalmologic complications due to the sulfur mustard gas exposure during the war. The Veterans and Martyrs Affair Foundation (VMAF) database indicated that there were 196 patients with severe ophthalmologic complications due to chemical weapons exposure. Of these, those who gave consent (n = 147) entered into the study. Quality of life was measured using the 36-item Short Form Health Survey (SF-36) and scores were compared to those of the general public. In addition logistic regression analysis was performed to indicate variables that contribute to physical and mental health related quality of life. The mean age of the patients was 44.8 (SD = 8.7) ranging from 21 to 75 years. About one-third of the cases (n= 50) reported exposure to chemical weapons more than once. The mean exposure duration to sulfur mustard gas was 21.6 years (SD = 1.2). The lowest scores on the SF-36 subscales were found to be: the role physical and the general health. Quality of life in chemical warfare victims who had ophthalmologic problems was significantly lower than the general public (P chemical warfare victims with ophthalmologic complications suffer from poor health related quality of life. It seems that the need for provision of health and support for this population is urgent. In addition, further research is necessary to measure health related quality of life in victims with different types of disabilities in order to support and enhance quality of life among this population.

Protected Areas Database for New Mexico

Data.gov (United States)

Earth Data Analysis Center, University of New Mexico — The Protected Areas Database of the United States (PAD-US) is a geodatabase, managed by USGS GAP, that illustrates and describes public land ownership, management...

Pacific Northwest Salmon Habitat Project Database

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — In the Pacific Northwest Salmon Habitat Project Database Across the Pacific Northwest, both public and private agents are working to improve riverine habitat for a...

Power source roadmaps using bibliometrics and database tomography

International Nuclear Information System (INIS)

Kostoff, R.N.; Tshiteya, R.; Pfeil, K.M.; Humenik, J.A.; Karypis, G.

2005-01-01

Database Tomography (DT) is a textual database analysis system consisting of two major components: (1) algorithms for extracting multi-word phrase frequencies and phrase proximities (physical closeness of the multi-word technical phrases) from any type of large textual database, to augment (2) interpretative capabilities of the expert human analyst. DT was used to derive technical intelligence from a Power Sources database derived from the Science Citation Index. Phrase frequency analysis by the technical domain experts provided the pervasive technical themes of the Power Sources database, and the phrase proximity analysis provided the relationships among the pervasive technical themes. Bibliometric analysis of the Power Sources literature supplemented the DT results with author/journal/institution/country publication and citation data

Transparency of chemical risk assessment data under REACH.

Science.gov (United States)

Ingre-Khans, Ellen; Ågerstrand, Marlene; Beronius, Anna; Rudén, Christina

2016-12-08

The REACH regulation requires EU manufacturers and importers of substances to register information on the hazard and risk of their substances with the European Chemicals Agency (ECHA). Risk management of the substances is based on the provided information. It is known that conclusions on hazard and risk are influenced by expert judgements as well as potential conflict of interests. Thus, it is important that hazard and risk assessments are transparent and can be evaluated by a third party. The aim of this study is to scrutinize the transparency, i.e. the accessibility and comprehensibility, of information on substances registered under REACH. Data on repeated dose toxicity and hazard assessment conclusions were extracted for 60 substances from the REACH registration database available on the ECHA website. The data were compiled in a database for systematically evaluating the transparency of information related to the conclusions on hazard or risk. In addition, chemical safety reports (CSR) were requested from ECHA for five substances. The transparency of information on the hazard and risk of substances was found to be limited for several reasons. First, certain information was removed due to confidentiality and certain fields were not published because they could contain confidential information although the information had not been claimed confidential. Also, the extent to which registrants reported information varied, and the presentation of some data and certain terminology required further clarification. In addition, the data source for the majority of the key and supporting studies could not be identified due to confidentiality. Since registrants are only required to summarise studies, it cannot be verified whether all relevant information from non-public industry reports have been reported. Lastly, certain information related to the hazard and risk assessment were only reported in the CSR which is only available upon request; a time-consuming and work

M4FT-16LL080302052-Update to Thermodynamic Database Development and Sorption Database Integration

Energy Technology Data Exchange (ETDEWEB)

Zavarin, Mavrik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Glenn T. Seaborg Inst.. Physical and Life Sciences; Wolery, T. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Akima Infrastructure Services, LLC; Atkins-Duffin, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Global Security

2016-08-16

This progress report (Level 4 Milestone Number M4FT-16LL080302052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite Disposal R&D Work Package Number FT-16LL08030205. The focus of this research is the thermodynamic modeling of Engineered Barrier System (EBS) materials and properties and development of thermodynamic databases and models to evaluate the stability of EBS materials and their interactions with fluids at various physico-chemical conditions relevant to subsurface repository environments. The development and implementation of equilibrium thermodynamic models are intended to describe chemical and physical processes such as solubility, sorption, and diffusion.

Project Swiftsure final report: Destruction of chemical agent waste at Defence Research Establishment Suffield. Special publication

Energy Technology Data Exchange (ETDEWEB)

McAndless, J.M.

1994-04-01

Project Swiftsure describes a three-year project at the Defence Research Establishment Suffield to safely destroy stockpiles of mustard lewisite, nerve agents and decontaminate scrap material which was stored on the DRES Experimental Proving Ground. Using both in-house and contracted resources, the agent waste was destroyed by chemical neutralization or incineration. With the exception of the arsenic byproducts from the lewisite neutralization process, all secondary waste generated by chemical neutralization was incinerated. Mustard in different forms was thermally destroyed using a transportable incinerator of commercial design. Extensive environmental monitoring and public consultation programs were conducted during the project. Results of the monitoring programs verified that the chemical warfare agents were destroyed in a safe, environmentally-responsible manner. jg p.329.

The Moroccan Genetic Disease Database (MGDD): a database for DNA variations related to inherited disorders and disease susceptibility.

Science.gov (United States)

Charoute, Hicham; Nahili, Halima; Abidi, Omar; Gabi, Khalid; Rouba, Hassan; Fakiri, Malika; Barakat, Abdelhamid

2014-03-01

National and ethnic mutation databases provide comprehensive information about genetic variations reported in a population or an ethnic group. In this paper, we present the Moroccan Genetic Disease Database (MGDD), a catalogue of genetic data related to diseases identified in the Moroccan population. We used the PubMed, Web of Science and Google Scholar databases to identify available articles published until April 2013. The Database is designed and implemented on a three-tier model using Mysql relational database and the PHP programming language. To date, the database contains 425 mutations and 208 polymorphisms found in 301 genes and 259 diseases. Most Mendelian diseases in the Moroccan population follow autosomal recessive mode of inheritance (74.17%) and affect endocrine, nutritional and metabolic physiology. The MGDD database provides reference information for researchers, clinicians and health professionals through a user-friendly Web interface. Its content should be useful to improve researches in human molecular genetics, disease diagnoses and design of association studies. MGDD can be publicly accessed at http://mgdd.pasteur.ma.

Thigh muscle segmentation of chemical shift encoding-based water-fat magnetic resonance images: The reference database MyoSegmenTUM.

Directory of Open Access Journals (Sweden)

Sarah Schlaeger

Full Text Available Magnetic resonance imaging (MRI can non-invasively assess muscle anatomy, exercise effects and pathologies with different underlying causes such as neuromuscular diseases (NMD. Quantitative MRI including fat fraction mapping using chemical shift encoding-based water-fat MRI has emerged for reliable determination of muscle volume and fat composition. The data analysis of water-fat images requires segmentation of the different muscles which has been mainly performed manually in the past and is a very time consuming process, currently limiting the clinical applicability. An automatization of the segmentation process would lead to a more time-efficient analysis. In the present work, the manually segmented thigh magnetic resonance imaging database MyoSegmenTUM is presented. It hosts water-fat MR images of both thighs of 15 healthy subjects and 4 patients with NMD with a voxel size of 3.2x2x4 mm3 with the corresponding segmentation masks for four functional muscle groups: quadriceps femoris, sartorius, gracilis, hamstrings. The database is freely accessible online at https://osf.io/svwa7/?view_only=c2c980c17b3a40fca35d088a3cdd83e2. The database is mainly meant as ground truth which can be used as training and test dataset for automatic muscle segmentation algorithms. The segmentation allows extraction of muscle cross sectional area (CSA and volume. Proton density fat fraction (PDFF of the defined muscle groups from the corresponding images and quadriceps muscle strength measurements/neurological muscle strength rating can be used for benchmarking purposes.

Public Use Airports, Geographic WGS84, BTS (2006) [public_use_airports_BTS_2006

Data.gov (United States)

Louisiana Geographic Information Center — The Public Use Airports database is a geographic point database of aircraft landing facilities in the United States and U.S. Territories. Attribute data is provided...

CORE-Hom: a powerful and exhaustive database of clinical trials in homeopathy.

Science.gov (United States)

Clausen, Jürgen; Moss, Sian; Tournier, Alexander; Lüdtke, Rainer; Albrecht, Henning

2014-10-01

The CORE-Hom database was created to answer the need for a reliable and publicly available source of information in the field of clinical research in homeopathy. As of May 2014 it held 1048 entries of clinical trials, observational studies and surveys in the field of homeopathy, including second publications and re-analyses. 352 of the trials referenced in the database were published in peer reviewed journals, 198 of which were randomised controlled trials. The most often used remedies were Arnica montana (n = 103) and Traumeel(®) (n = 40). The most studied medical conditions were respiratory tract infections (n = 126) and traumatic injuries (n = 110). The aim of this article is to introduce the database to the public, describing and explaining the interface, features and content of the CORE-Hom database. Copyright © 2014 The Faculty of Homeopathy. Published by Elsevier Ltd. All rights reserved.

ARTI Refrigerant Database

Energy Technology Data Exchange (ETDEWEB)

Calm, J.M.

1992-11-09

The database provides bibliographic citations and abstracts for publications that may be useful in research and design of air- conditioning and refrigeration equipment. The database identifies sources of specific information on R-32, R-123, R-124, R-125, R-134, R-134a, R-141b, R-142b, R-143a, R-152a, R-245ca, R-290 (propane), R- 717 (ammonia), ethers, and others as well as azeotropic and zeotropic and zeotropic blends of these fluids. It addresses lubricants including alkylbenzene, polyalkylene glycol, ester, and other synthetics as well as mineral oils. It also references documents on compatibility of refrigerants and lubricants with metals, plastics, elastomers, motor insulation, and other materials used in refrigerant circuits. A computerized version is available that includes retrieval software.

Exploring Natural Products from the Biodiversity of Pakistan for Computational Drug Discovery Studies: Collection, Optimization, Design and Development of A Chemical Database (ChemDP).

Science.gov (United States)

Mirza, Shaher Bano; Bokhari, Habib; Fatmi, Muhammad Qaiser

2015-01-01

Pakistan possesses a rich and vast source of natural products (NPs). Some of these secondary metabolites have been identified as potent therapeutic agents. However, the medicinal usage of most of these compounds has not yet been fully explored. The discoveries for new scaffolds of NPs as inhibitors of certain enzymes or receptors using advanced computational drug discovery approaches are also limited due to the unavailability of accurate 3D structures of NPs. An organized database incorporating all relevant information, therefore, can facilitate to explore the medicinal importance of the metabolites from Pakistani Biodiversity. The Chemical Database of Pakistan (ChemDP; release 01) is a fully-referenced, evolving, web-based, virtual database which has been designed and developed to introduce natural products (NPs) and their derivatives from the biodiversity of Pakistan to Global scientific communities. The prime aim is to provide quality structures of compounds with relevant information for computer-aided drug discovery studies. For this purpose, over 1000 NPs have been identified from more than 400 published articles, for which 2D and 3D molecular structures have been generated with a special focus on their stereochemistry, where applicable. The PM7 semiempirical quantum chemistry method has been used to energy optimize the 3D structure of NPs. The 2D and 3D structures can be downloaded as .sdf, .mol, .sybyl, .mol2, and .pdb files - readable formats by many chemoinformatics/bioinformatics software packages. Each entry in ChemDP contains over 100 data fields representing various molecular, biological, physico-chemical and pharmacological properties, which have been properly documented in the database for end users. These pieces of information have been either manually extracted from the literatures or computationally calculated using various computational tools. Cross referencing to a major data repository i.e. ChemSpider has been made available for overlapping

DDEC: Dragon database of genes implicated in esophageal cancer

KAUST Repository

Essack, Magbubah

2009-07-06

Background: Esophageal cancer ranks eighth in order of cancer occurrence. Its lethality primarily stems from inability to detect the disease during the early organ-confined stage and the lack of effective therapies for advanced-stage disease. Moreover, the understanding of molecular processes involved in esophageal cancer is not complete, hampering the development of efficient diagnostics and therapy. Efforts made by the scientific community to improve the survival rate of esophageal cancer have resulted in a wealth of scattered information that is difficult to find and not easily amendable to data-mining. To reduce this gap and to complement available cancer related bioinformatic resources, we have developed a comprehensive database (Dragon Database of Genes Implicated in Esophageal Cancer) with esophageal cancer related information, as an integrated knowledge database aimed at representing a gateway to esophageal cancer related data. Description: Manually curated 529 genes differentially expressed in EC are contained in the database. We extracted and analyzed the promoter regions of these genes and complemented gene-related information with transcription factors that potentially control them. We further, precompiled text-mined and data-mined reports about each of these genes to allow for easy exploration of information about associations of EC-implicated genes with other human genes and proteins, metabolites and enzymes, toxins, chemicals with pharmacological effects, disease concepts and human anatomy. The resulting database, DDEC, has a useful feature to display potential associations that are rarely reported and thus difficult to identify. Moreover, DDEC enables inspection of potentially new \\'association hypotheses\\' generated based on the precompiled reports. Conclusion: We hope that this resource will serve as a useful complement to the existing public resources and as a good starting point for researchers and physicians interested in EC genetics. DDEC is

The HITRAN 2008 molecular spectroscopic database

International Nuclear Information System (INIS)

Rothman, L.S.; Gordon, I.E.; Barbe, A.; Benner, D.Chris; Bernath, P.F.; Birk, M.; Boudon, V.; Brown, L.R.; Campargue, A.; Champion, J.-P.; Chance, K.; Coudert, L.H.; Dana, V.; Devi, V.M.; Fally, S.; Flaud, J.-M.

2009-01-01

This paper describes the status of the 2008 edition of the HITRAN molecular spectroscopic database. The new edition is the first official public release since the 2004 edition, although a number of crucial updates had been made available online since 2004. The HITRAN compilation consists of several components that serve as input for radiative-transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e. spectra in which the individual lines are not resolved; individual line parameters and absorption cross-sections for bands in the ultraviolet; refractive indices of aerosols, tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for 42 molecules including many of their isotopologues.

THPdb: Database of FDA-approved peptide and protein therapeutics.

Directory of Open Access Journals (Sweden)

Salman Sadullah Usmani

Full Text Available THPdb (http://crdd.osdd.net/raghava/thpdb/ is a manually curated repository of Food and Drug Administration (FDA approved therapeutic peptides and proteins. The information in THPdb has been compiled from 985 research publications, 70 patents and other resources like DrugBank. The current version of the database holds a total of 852 entries, providing comprehensive information on 239 US-FDA approved therapeutic peptides and proteins and their 380 drug variants. The information on each peptide and protein includes their sequences, chemical properties, composition, disease area, mode of activity, physical appearance, category or pharmacological class, pharmacodynamics, route of administration, toxicity, target of activity, etc. In addition, we have annotated the structure of most of the protein and peptides. A number of user-friendly tools have been integrated to facilitate easy browsing and data analysis. To assist scientific community, a web interface and mobile App have also been developed.

AOP-DB Frontend: A user interface for the Adverse Outcome Pathways Database

Science.gov (United States)

The EPA Adverse Outcome Pathway Database (AOP-DB) is a database resource that aggregates association relationships between AOPs, genes, chemicals, diseases, pathways, species orthology information, ontologies. The AOP-DB frontend is a simple yet powerful user interface in the for...

AOP-DB Frontend: A user interface for the Adverse Outcome Pathways Database.

Science.gov (United States)

The EPA Adverse Outcome Pathway Database (AOP-DB) is a database resource that aggregates association relationships between AOPs, genes, chemicals, diseases, pathways, species orthology information, ontologies. The AOP-DB frontend is a simple yet powerful AOP-DB user interface in...

SPARQLGraph: a web-based platform for graphically querying biological Semantic Web databases.

Science.gov (United States)

Schweiger, Dominik; Trajanoski, Zlatko; Pabinger, Stephan

2014-08-15

Semantic Web has established itself as a framework for using and sharing data across applications and database boundaries. Here, we present a web-based platform for querying biological Semantic Web databases in a graphical way. SPARQLGraph offers an intuitive drag & drop query builder, which converts the visual graph into a query and executes it on a public endpoint. The tool integrates several publicly available Semantic Web databases, including the databases of the just recently released EBI RDF platform. Furthermore, it provides several predefined template queries for answering biological questions. Users can easily create and save new query graphs, which can also be shared with other researchers. This new graphical way of creating queries for biological Semantic Web databases considerably facilitates usability as it removes the requirement of knowing specific query languages and database structures. The system is freely available at http://sparqlgraph.i-med.ac.at.

chemical safety and chemical security overview

African Journals Online (AJOL)

IICBA01

Wafaa M. Abdou. Chemical Industries Division, National Research Centre, ... substances to attain an acceptably low risk of exposure. Security is: ... Sharing locations of chemicals can publicize targets for theft .... D. Personal Protective Equipments (PPE): ... E. Lighting & Noise Levels ... PPE. ➢ Autoclave or sterilize wastes.

Publication rates of public health theses in international and national peer-review journals in Turkey.

Science.gov (United States)

Sipahi, H; Durusoy, R; Ergin, I; Hassoy, H; Davas, A; Karababa, Ao

2012-01-01

Thesis is an important part of specialisation and doctorate education and requires intense work. The aim of this study was to investigate the publication rates of Turkish Public Health Doctorate Theses (PHDT) and Public Health Specialization (PHST) theses in international and Turkish national peer-review journals and to analyze the distribution of research areas. List of all theses upto 30 September 2009 were retrieved from theses database of the Council of Higher Education of the Republic of Turkey. The publication rates of these theses were found by searching PubMed, Science Citation Index-Expanded, Turkish Academic Network and Information Center (ULAKBIM) Turkish Medical Database, and Turkish Medline databases for the names of thesis author and mentor. The theses which were published in journals indexed either in PubMed or SCI-E were considered as international publications. Our search yielded a total of 538 theses (243 PHDT, 295 PHST). It was found that the overall publication rate in Turkish national journals was 18%. The overall publication rate in international journals was 11.9%. Overall the most common research area was occupational health. Publication rates of Turkish PHDT and PHST are low. A better understanding of factors affecting this publication rate is important for public health issues where national data is vital for better intervention programs and develop better public health policies.

Annotation of metabolites from gas chromatography/atmospheric pressure chemical ionization tandem mass spectrometry data using an in silico generated compound database and MetFrag.

Science.gov (United States)

Ruttkies, Christoph; Strehmel, Nadine; Scheel, Dierk; Neumann, Steffen

2015-08-30

Gas chromatography (GC) coupled to atmospheric pressure chemical ionization quadrupole time-of-flight mass spectrometry (APCI-QTOFMS) is an emerging technology in metabolomics. Reference spectra for GC/APCI-MS/MS barely exist; therefore, in silico fragmentation approaches and structure databases are prerequisites for annotation. To expand the limited coverage of derivatised structures in structure databases, in silico derivatisation procedures are required. A cheminformatics workflow has been developed for in silico derivatisation of compounds found in KEGG and PubChem, and validated on the Golm Metabolome Database (GMD). To demonstrate this workflow, these in silico generated databases were applied together with MetFrag to APCI-MS/MS spectra acquired from GC/APCI-MS/MS profiles of Arabidopsis thaliana and Solanum tuberosum. The Metabolite-Likeness of the original candidate structure was included as additional scoring term aiming at candidate structures of natural origin. The validation of our in silico derivatisation workflow on the GMD showed a true positive rate of 94%. MetFrag was applied to two datasets. In silico derivatisation of the KEGG and PubChem database served as a candidate source. For both datasets the Metabolite-Likeness score improved the identification performance. The derivatised data sources have been included into the MetFrag web application for the annotation of GC/APCI-MS/MS spectra. We demonstrated that MetFrag can support the identification of components from GC/APCI-MS/MS profiles, especially in the (common) case where reference spectra are not available. This workflow can be easily adapted to other types of derivatisation and is freely accessible together with the generated structure databases. Copyright © 2015 John Wiley & Sons, Ltd.

Data Cleaning and Semantic Improvement in Biological Databases

Directory of Open Access Journals (Sweden)

Apiletti Daniele

2006-12-01

Full Text Available Public genomic and proteomic databases can be affected by a variety of errors. These errors may involve either the description or the meaning of data (namely, syntactic or semantic errors. We focus our analysis on the detection of semantic errors, in order to verify the accuracy of the stored information. In particular, we address the issue of data constraints and functional dependencies among attributes in a given relational database. Constraints and dependencies show semantics among attributes in a database schema and their knowledge may be exploited to improve data quality and integration in database design, and to perform query optimization and dimensional reduction.

The COMPADRE Plant Matrix Database

DEFF Research Database (Denmark)

2014-01-01

COMPADRE contains demographic information on hundreds of plant species. The data in COMPADRE are in the form of matrix population models and our goal is to make these publicly available to facilitate their use for research and teaching purposes. COMPADRE is an open-access database. We only request...

The volatile compound BinBase mass spectral database.

Science.gov (United States)

Skogerson, Kirsten; Wohlgemuth, Gert; Barupal, Dinesh K; Fiehn, Oliver

2011-08-04

Volatile compounds comprise diverse chemical groups with wide-ranging sources and functions. These compounds originate from major pathways of secondary metabolism in many organisms and play essential roles in chemical ecology in both plant and animal kingdoms. In past decades, sampling methods and instrumentation for the analysis of complex volatile mixtures have improved; however, design and implementation of database tools to process and store the complex datasets have lagged behind. The volatile compound BinBase (vocBinBase) is an automated peak annotation and database system developed for the analysis of GC-TOF-MS data derived from complex volatile mixtures. The vocBinBase DB is an extension of the previously reported metabolite BinBase software developed to track and identify derivatized metabolites. The BinBase algorithm uses deconvoluted spectra and peak metadata (retention index, unique ion, spectral similarity, peak signal-to-noise ratio, and peak purity) from the Leco ChromaTOF software, and annotates peaks using a multi-tiered filtering system with stringent thresholds. The vocBinBase algorithm assigns the identity of compounds existing in the database. Volatile compound assignments are supported by the Adams mass spectral-retention index library, which contains over 2,000 plant-derived volatile compounds. Novel molecules that are not found within vocBinBase are automatically added using strict mass spectral and experimental criteria. Users obtain fully annotated data sheets with quantitative information for all volatile compounds for studies that may consist of thousands of chromatograms. The vocBinBase database may also be queried across different studies, comprising currently 1,537 unique mass spectra generated from 1.7 million deconvoluted mass spectra of 3,435 samples (18 species). Mass spectra with retention indices and volatile profiles are available as free download under the CC-BY agreement (http://vocbinbase.fiehnlab.ucdavis.edu). The Bin

The volatile compound BinBase mass spectral database

Directory of Open Access Journals (Sweden)

Barupal Dinesh K

2011-08-01

Full Text Available Abstract Background Volatile compounds comprise diverse chemical groups with wide-ranging sources and functions. These compounds originate from major pathways of secondary metabolism in many organisms and play essential roles in chemical ecology in both plant and animal kingdoms. In past decades, sampling methods and instrumentation for the analysis of complex volatile mixtures have improved; however, design and implementation of database tools to process and store the complex datasets have lagged behind. Description The volatile compound BinBase (vocBinBase is an automated peak annotation and database system developed for the analysis of GC-TOF-MS data derived from complex volatile mixtures. The vocBinBase DB is an extension of the previously reported metabolite BinBase software developed to track and identify derivatized metabolites. The BinBase algorithm uses deconvoluted spectra and peak metadata (retention index, unique ion, spectral similarity, peak signal-to-noise ratio, and peak purity from the Leco ChromaTOF software, and annotates peaks using a multi-tiered filtering system with stringent thresholds. The vocBinBase algorithm assigns the identity of compounds existing in the database. Volatile compound assignments are supported by the Adams mass spectral-retention index library, which contains over 2,000 plant-derived volatile compounds. Novel molecules that are not found within vocBinBase are automatically added using strict mass spectral and experimental criteria. Users obtain fully annotated data sheets with quantitative information for all volatile compounds for studies that may consist of thousands of chromatograms. The vocBinBase database may also be queried across different studies, comprising currently 1,537 unique mass spectra generated from 1.7 million deconvoluted mass spectra of 3,435 samples (18 species. Mass spectra with retention indices and volatile profiles are available as free download under the CC-BY agreement (http

Conceptual design of nuclear power plants database system

International Nuclear Information System (INIS)

Ishikawa, Masaaki; Izumi, Fumio; Sudoh, Takashi.

1984-03-01

This report is the result of the joint study on the developments of the nuclear power plants database system. The present conceptual design of the database system, which includes Japanese character processing and image processing, has been made on the data of safety design parameters mainly found in the application documents for reactor construction permit made available to the public. (author)

Comprehensive T-Matrix Reference Database: A 2012 - 2013 Update

Science.gov (United States)

Mishchenko, Michael I.; Videen, Gorden; Khlebtsov, Nikolai G.; Wriedt, Thomas

2013-01-01

The T-matrix method is one of the most versatile, efficient, and accurate theoretical techniques widely used for numerically exact computer calculations of electromagnetic scattering by single and composite particles, discrete random media, and particles imbedded in complex environments. This paper presents the fifth update to the comprehensive database of peer-reviewed T-matrix publications initiated by us in 2004 and includes relevant publications that have appeared since 2012. It also lists several earlier publications not incorporated in the original database, including Peter Waterman's reports from the 1960s illustrating the history of the T-matrix approach and demonstrating that John Fikioris and Peter Waterman were the true pioneers of the multi-sphere method otherwise known as the generalized Lorenz - Mie theory.

USING THE INTERNATIONAL SCIENTOMETRIC DATABASES OF OPEN ACCESS IN SCIENTIFIC RESEARCH

Directory of Open Access Journals (Sweden)

O. Galchevska

2015-05-01

Full Text Available In the article the problem of the use of international scientometric databases in research activities as web-oriented resources and services that are the means of publication and dissemination of research results is considered. Selection criteria of scientometric platforms of open access in conducting scientific researches (coverage Ukrainian scientific periodicals and publications, data accuracy, general characteristics of international scientometrics database, technical, functional characteristics and their indexes are emphasized. The review of the most popular scientometric databases of open access Google Scholar, Russian Scientific Citation Index (RSCI, Scholarometer, Index Copernicus (IC, Microsoft Academic Search is made. Advantages of usage of International Scientometrics database Google Scholar in conducting scientific researches and prospects of research that are in the separation of cloud information and analytical services of the system are determined.

Evaluation of the Financial and Operating Performance of Fertilizers and Chemical & Pharmaceutical Sectors of Indian Public Sector Enterprises After Disinvestment

Directory of Open Access Journals (Sweden)

DR. GAGAN SINGH

2014-04-01

Full Text Available After 1991 the Government of India is following a policy of economic liberalisation and concept of disinvestment has been more or less accepted by at least all the parties whenever they are Government Disinvestment involves the sale of equity and bond capital invested by the government in PSUs. The failure of the public sector to fulfill the role assigned to it resulted in the protest become louder and more articulate. The main focus of the present paper is to examine the impact of disinvestment on the financial and operating performance of fertilizers and chemical & pharmaceutical sectors of Indian Public sector enterprises. April 2009 onwards, there are fourteen enterprises in which government has undertaken disinvestment recently. After partial disinvestment of both fertilizers and chemical & pharmaceutical sectors of Indian Public sector enterprises, their dependence on the outsiders’ funds has been increased+

Thermodynamic database for the Co-Pr system

Directory of Open Access Journals (Sweden)

S.H. Zhou

2016-03-01

Full Text Available In this article, we describe data on (1 compositions for both as-cast and heat treated specimens were summarized in Table 1; (2 the determined enthalpy of mixing of liquid phase is listed in Table 2; (3 thermodynamic database of the Co-Pr system in TDB format for the research articled entitle Chemical partitioning for the Co-Pr system: First-principles, experiments and energetic calculations to investigate the hard magnetic phase W. Keywords: Thermodynamic database of Co-Pr, Solution calorimeter measurement, Phase diagram Co-Pr

Databases of the marine metagenomics

KAUST Repository

Mineta, Katsuhiko

2015-10-28

The metagenomic data obtained from marine environments is significantly useful for understanding marine microbial communities. In comparison with the conventional amplicon-based approach of metagenomics, the recent shotgun sequencing-based approach has become a powerful tool that provides an efficient way of grasping a diversity of the entire microbial community at a sampling point in the sea. However, this approach accelerates accumulation of the metagenome data as well as increase of data complexity. Moreover, when metagenomic approach is used for monitoring a time change of marine environments at multiple locations of the seawater, accumulation of metagenomics data will become tremendous with an enormous speed. Because this kind of situation has started becoming of reality at many marine research institutions and stations all over the world, it looks obvious that the data management and analysis will be confronted by the so-called Big Data issues such as how the database can be constructed in an efficient way and how useful knowledge should be extracted from a vast amount of the data. In this review, we summarize the outline of all the major databases of marine metagenome that are currently publically available, noting that database exclusively on marine metagenome is none but the number of metagenome databases including marine metagenome data are six, unexpectedly still small. We also extend our explanation to the databases, as reference database we call, that will be useful for constructing a marine metagenome database as well as complementing important information with the database. Then, we would point out a number of challenges to be conquered in constructing the marine metagenome database.

Mining Bug Databases for Unidentified Software Vulnerabilities

Energy Technology Data Exchange (ETDEWEB)

Dumidu Wijayasekara; Milos Manic; Jason Wright; Miles McQueen

2012-06-01

Identifying software vulnerabilities is becoming more important as critical and sensitive systems increasingly rely on complex software systems. It has been suggested in previous work that some bugs are only identified as vulnerabilities long after the bug has been made public. These vulnerabilities are known as hidden impact vulnerabilities. This paper discusses the feasibility and necessity to mine common publicly available bug databases for vulnerabilities that are yet to be identified. We present bug database analysis of two well known and frequently used software packages, namely Linux kernel and MySQL. It is shown that for both Linux and MySQL, a significant portion of vulnerabilities that were discovered for the time period from January 2006 to April 2011 were hidden impact vulnerabilities. It is also shown that the percentage of hidden impact vulnerabilities has increased in the last two years, for both software packages. We then propose an improved hidden impact vulnerability identification methodology based on text mining bug databases, and conclude by discussing a few potential problems faced by such a classifier.

Database Description - Trypanosomes Database | LSDB Archive [Life Science Database Archive metadata

Lifescience Database Archive (English)

Full Text Available List Contact us Trypanosomes Database Database Description General information of database Database name Trypanosomes Database...stitute of Genetics Research Organization of Information and Systems Yata 1111, Mishima, Shizuoka 411-8540, JAPAN E mail: Database...y Name: Trypanosoma Taxonomy ID: 5690 Taxonomy Name: Homo sapiens Taxonomy ID: 9606 Database description The... Article title: Author name(s): Journal: External Links: Original website information Database maintenance s...DB (Protein Data Bank) KEGG PATHWAY Database DrugPort Entry list Available Query search Available Web servic

Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates

DEFF Research Database (Denmark)

Jonsdottir, Svava Osk; Jorgensen, FS; Brunak, Søren

2005-01-01

about drugs and drug candidates, and of databases with relevant properties. Access to experimental data and numerical methods for selecting and utilizing these data is crucial for developing accurate predictive in silico models. Many interesting predictive methods for classifying the suitability......MOTIVATION: To gather information about available databases and chemoinformatics methods for prediction of properties relevant to the drug discovery and optimization process. RESULTS: We present an overview of the most important databases with 2-dimensional and 3-dimensional structural information...... of chemical compounds as potential drugs, as well as for predicting their physico-chemical and ADMET properties have been proposed in recent years. These methods are discussed, and some possible future directions in this rapidly developing field are described....

A high-energy nuclear database proposal

International Nuclear Information System (INIS)

Brown, D.A.; Vogt, R.; UC Davis, CA

2006-01-01

We propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interface. This database will be searchable and cross-indexed with relevant publications, including published detector descriptions. Since this database will be a community resource, it requires the high-energy nuclear physics community's financial and manpower support. This database should eventually contain all published data from the Bevalac, AGS and SPS to RHIC and LHC energies, proton-proton to nucleus-nucleus collisions as well as other relevant systems, and all measured observables. Such a database would have tremendous scientific payoff as it makes systematic studies easier and allows simpler benchmarking of theoretical models to a broad range of old and new experiments. Furthermore, there is a growing need for compilations of high-energy nuclear data for applications including stockpile stewardship, technology development for inertial confinement fusion and target and source development for upcoming facilities such as the Next Linear Collider. To enhance the utility of this database, we propose periodically performing evaluations of the data and summarizing the results in topical reviews. (author)

ChemProt: A disease chemical biology database

DEFF Research Database (Denmark)

Taboureau, Olivier; Oprea, Tudor I.

2013-01-01

The integration of chemistry, biology, and informatics to study drug actions across multiple biological targets, pathways, and biological systems is an emerging paradigm in drug discovery. Rather than reducing a complex system to simplistic models, fields such as chemogenomics and translational...... informatics are seeking to build a holistic model for a better understanding of the drug pharmacology and clinical effects. Here we will present a webserver called ChemProt that can assist, in silico, the drug actions in the context of cellular and disease networks and contribute in the field of disease...... chemical biology, drug repurposing, and off-target effects prediction....

SoyDB: a knowledge database of soybean transcription factors

Directory of Open Access Journals (Sweden)

Valliyodan Babu

2010-01-01

Full Text Available Abstract Background Transcription factors play the crucial rule of regulating gene expression and influence almost all biological processes. Systematically identifying and annotating transcription factors can greatly aid further understanding their functions and mechanisms. In this article, we present SoyDB, a user friendly database containing comprehensive knowledge of soybean transcription factors. Description The soybean genome was recently sequenced by the Department of Energy-Joint Genome Institute (DOE-JGI and is publicly available. Mining of this sequence identified 5,671 soybean genes as putative transcription factors. These genes were comprehensively annotated as an aid to the soybean research community. We developed SoyDB - a knowledge database for all the transcription factors in the soybean genome. The database contains protein sequences, predicted tertiary structures, putative DNA binding sites, domains, homologous templates in the Protein Data Bank (PDB, protein family classifications, multiple sequence alignments, consensus protein sequence motifs, web logo of each family, and web links to the soybean transcription factor database PlantTFDB, known EST sequences, and other general protein databases including Swiss-Prot, Gene Ontology, KEGG, EMBL, TAIR, InterPro, SMART, PROSITE, NCBI, and Pfam. The database can be accessed via an interactive and convenient web server, which supports full-text search, PSI-BLAST sequence search, database browsing by protein family, and automatic classification of a new protein sequence into one of 64 annotated transcription factor families by hidden Markov models. Conclusions A comprehensive soybean transcription factor database was constructed and made publicly accessible at http://casp.rnet.missouri.edu/soydb/.

The curation paradigm and application tool used for manual curation of the scientific literature at the Comparative Toxicogenomics Database

Science.gov (United States)

Davis, Allan Peter; Wiegers, Thomas C.; Murphy, Cynthia G.; Mattingly, Carolyn J.

2011-01-01

The Comparative Toxicogenomics Database (CTD) is a public resource that promotes understanding about the effects of environmental chemicals on human health. CTD biocurators read the scientific literature and convert free-text information into a structured format using official nomenclature, integrating third party controlled vocabularies for chemicals, genes, diseases and organisms, and a novel controlled vocabulary for molecular interactions. Manual curation produces a robust, richly annotated dataset of highly accurate and detailed information. Currently, CTD describes over 349 000 molecular interactions between 6800 chemicals, 20 900 genes (for 330 organisms) and 4300 diseases that have been manually curated from over 25 400 peer-reviewed articles. This manually curated data are further integrated with other third party data (e.g. Gene Ontology, KEGG and Reactome annotations) to generate a wealth of toxicogenomic relationships. Here, we describe our approach to manual curation that uses a powerful and efficient paradigm involving mnemonic codes. This strategy allows biocurators to quickly capture detailed information from articles by generating simple statements using codes to represent the relationships between data types. The paradigm is versatile, expandable, and able to accommodate new data challenges that arise. We have incorporated this strategy into a web-based curation tool to further increase efficiency and productivity, implement quality control in real-time and accommodate biocurators working remotely. Database URL: http://ctd.mdibl.org PMID:21933848

Quality of life in chemical warfare survivors with ophthalmologic injuries: the first results form Iran Chemical Warfare Victims Health Assessment Study

Directory of Open Access Journals (Sweden)

Soroush Mohammad

2009-01-01

Full Text Available Abstract Background Iraq used chemical weapons extensively against the Iranians during the Iran-Iraq war (1980–1988. The aim of this study was to assess the health related quality of life (HRQOL in people who had ophthalmologic complications due to the sulfur mustard gas exposure during the war. Methods The Veterans and Martyrs Affair Foundation (VMAF database indicated that there were 196 patients with severe ophthalmologic complications due to chemical weapons exposure. Of these, those who gave consent (n = 147 entered into the study. Quality of life was measured using the 36-item Short Form Health Survey (SF-36 and scores were compared to those of the general public. In addition logistic regression analysis was performed to indicate variables that contribute to physical and mental health related quality of life. Results The mean age of the patients was 44.8 (SD = 8.7 ranging from 21 to 75 years. About one-third of the cases (n= 50 reported exposure to chemical weapons more than once. The mean exposure duration to sulfur mustard gas was 21.6 years (SD = 1.2. The lowest scores on the SF-36 subscales were found to be: the role physical and the general health. Quality of life in chemical warfare victims who had ophthalmologic problems was significantly lower than the general public (P Conclusion The study findings suggest that chemical warfare victims with ophthalmologic complications suffer from poor health related quality of life. It seems that the need for provision of health and support for this population is urgent. In addition, further research is necessary to measure health related quality of life in victims with different types of disabilities in order to support and enhance quality of life among this population.

Usability of some databases for information services in Czechoslovak nuclear programme

International Nuclear Information System (INIS)

Kakos, A.

1988-01-01

The contents were compared of the databases Chemical Abstracts Search, World Patent Index, Excerpta Medica, Inspec and Compendex with INIS, with regard to possible completing of INIS searches with searches in these other databases. On the basis of the results of test searches made in all said databases on selected topics falling under the INIS scope, concrete cases were determined when INIS searches should be completed with data in some of the other databases. The contents analysis method is described with regard to the concrete search topics and areas are given of the overlapping of the databases with INIS. Numerical results are given. (J.B.). 2 tabs

Rationale and uses of a public HIV drug-resistance database.

Science.gov (United States)

Shafer, Robert W

2006-09-15

Knowledge regarding the drug resistance of human immunodeficiency virus (HIV) is critical for surveillance of drug resistance, development of antiretroviral drugs, and management of infections with drug-resistant viruses. Such knowledge is derived from studies that correlate genetic variation in the targets of therapy with the antiretroviral treatments received by persons from whom the variant was obtained (genotype-treatment), with drug-susceptibility data on genetic variants (genotype-phenotype), and with virological and clinical response to a new treatment regimen (genotype-outcome). An HIV drug-resistance database is required to represent, store, and analyze the diverse forms of data underlying our knowledge of drug resistance and to make these data available to the broad community of researchers studying drug resistance in HIV and clinicians using HIV drug-resistance tests. Such genotype-treatment, genotype-phenotype, and genotype-outcome correlations are contained in the Stanford HIV RT and Protease Sequence Database and have specific usefulness.

Large-scale Health Information Database and Privacy Protection.

Science.gov (United States)

Yamamoto, Ryuichi

2016-09-01

Japan was once progressive in the digitalization of healthcare fields but unfortunately has fallen behind in terms of the secondary use of data for public interest. There has recently been a trend to establish large-scale health databases in the nation, and a conflict between data use for public interest and privacy protection has surfaced as this trend has progressed. Databases for health insurance claims or for specific health checkups and guidance services were created according to the law that aims to ensure healthcare for the elderly; however, there is no mention in the act about using these databases for public interest in general. Thus, an initiative for such use must proceed carefully and attentively. The PMDA projects that collect a large amount of medical record information from large hospitals and the health database development project that the Ministry of Health, Labour and Welfare (MHLW) is working on will soon begin to operate according to a general consensus; however, the validity of this consensus can be questioned if issues of anonymity arise. The likelihood that researchers conducting a study for public interest would intentionally invade the privacy of their subjects is slim. However, patients could develop a sense of distrust about their data being used since legal requirements are ambiguous. Nevertheless, without using patients' medical records for public interest, progress in medicine will grind to a halt. Proper legislation that is clear for both researchers and patients will therefore be highly desirable. A revision of the Act on the Protection of Personal Information is currently in progress. In reality, however, privacy is not something that laws alone can protect; it will also require guidelines and self-discipline. We now live in an information capitalization age. I will introduce the trends in legal reform regarding healthcare information and discuss some basics to help people properly face the issue of health big data and privacy

A database application for the Naval Command Physical Readiness Testing Program

OpenAIRE

Quinones, Frances M.

1998-01-01

Approved for public release; distribution is unlimited 1T21 envisions a Navy with tandardized, state-of-art computer systems. Based on this vision, Naval database management systems will also need to become standardized among Naval commands. Today most commercial off the shelf (COTS) database management systems provide a graphical user interface. Among the many Naval database systems currently in use, the Navy's Physical Readiness Program database has continued to exist at the command leve...

NCEI Standard Product: World Ocean Database (WOD)

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — The World Ocean Database (WOD) is the world's largest publicly available uniform format quality controlled ocean profile dataset. Ocean profile data are sets of...

Database Description - SKIP Stemcell Database | LSDB Archive [Life Science Database Archive metadata

Lifescience Database Archive (English)

Full Text Available List Contact us SKIP Stemcell Database Database Description General information of database Database name SKIP Stemcell Database...rsity Journal Search: Contact address http://www.skip.med.keio.ac.jp/en/contact/ Database classification Human Genes and Diseases Dat...abase classification Stemcell Article Organism Taxonomy Name: Homo sapiens Taxonomy ID: 9606 Database...ks: Original website information Database maintenance site Center for Medical Genetics, School of medicine, ...lable Web services Not available URL of Web services - Need for user registration Not available About This Database Database

DESTAF: A database of text-mined associations for reproductive toxins potentially affecting human fertility

KAUST Repository

Dawe, Adam Sean; Radovanovic, Aleksandar; Kaur, Mandeep; Sagar, Sunil; Seshadri, Sundararajan Vijayaraghava; Schaefer, Ulf; Kamau, Allan; Christoffels, Alan G.; Bajic, Vladimir B.

2012-01-01

The Dragon Exploration System for Toxicants and Fertility (DESTAF) is a publicly available resource which enables researchers to efficiently explore both known and potentially novel information and associations in the field of reproductive toxicology. To create DESTAF we used data from the literature (including over 10. 500 PubMed abstracts), several publicly available biomedical repositories, and specialized, curated dictionaries. DESTAF has an interface designed to facilitate rapid assessment of the key associations between relevant concepts, allowing for a more in-depth exploration of information based on different gene/protein-, enzyme/metabolite-, toxin/chemical-, disease- or anatomically centric perspectives. As a special feature, DESTAF allows for the creation and initial testing of potentially new association hypotheses that suggest links between biological entities identified through the database.DESTAF, along with a PDF manual, can be found at http://cbrc.kaust.edu.sa/destaf. It is free to academic and non-commercial users and will be updated quarterly. © 2011 Elsevier Inc.

Role of Environmental Chemicals in Obesity: A Systematic Review on the Current Evidence

Directory of Open Access Journals (Sweden)

Roya Kelishadi

2013-01-01

Full Text Available The purpose of this paper is to systematically review the experimental and human studies on obesogenic chemicals and their mechanisms of action to provide a comprehensive view on the multifactorial aspects of obesity. The literatures were searched in available databases. The relevant papers were selected in three phases. After quality assessment, two reviewers extracted the data while another checked their extracted data. In this review, we summarized information regarding environmental chemicals that can be associated with obesity. Most evidence comes from experimental and laboratory studies; however a growing number of human studies also support the role of obesogenic chemicals. The current evidence proposes that the systemic responses to exposure to environmental factors could potentially increase the risk of excess weight. The effects of exposure to these chemicals are of crucial importance during developmental phases of life, when preprogramming for an adipogenic outcome may occur. By considering the adverse transgenerational effects of obesogen chemicals on human health, the global obesity epidemic should be considered as a multifactorial complex disorder necessitating the emphasis of public health interventions for environmental protection.

Database Description - Arabidopsis Phenome Database | LSDB Archive [Life Science Database Archive metadata

Lifescience Database Archive (English)

Full Text Available List Contact us Arabidopsis Phenome Database Database Description General information of database Database n... BioResource Center Hiroshi Masuya Database classification Plant databases - Arabidopsis thaliana Organism T...axonomy Name: Arabidopsis thaliana Taxonomy ID: 3702 Database description The Arabidopsis thaliana phenome i...heir effective application. We developed the new Arabidopsis Phenome Database integrating two novel database...seful materials for their experimental research. The other, the “Database of Curated Plant Phenome” focusing

Development of a database: DACTARI for a radio-toxic element ranking methodology

International Nuclear Information System (INIS)

Ansoborlo, E.; Santucci, C.; Grouiller, J.P.; Boucher, L.; Fluery-Herard, A.; Menetrier, F.; Comte, A.; Cook, E.; Moulin, V.

2007-01-01

Dosimetric impact studies aim at evaluating potential radiological effects of chronic or acute releases from nuclear facilities. A methodology for ranking radionuclides (RN) in terms of their health-related impact on the human population was first developed at CEA with specific criteria for each RN that could be applied to a variety of situations. It is based, in particular, on applying physico-chemical criteria to the complete RN inventory (present in the release or in the source term) and on applying norms related to radiation protection and chemical toxicology. The initial step consisted in identifying and collecting data necessary to apply the methodology, with reference to a previous database of long-lived radionuclides (LLRN, with half-lives ranging from 30 to 10 14 y) containing 95 radionuclides. The initial results have allowed us to identify missing data and revealed the need to complete the study for both toxic and radio-toxic aspects. This led us to the next step, developing a specific database, Database for Chemical Toxicity and Radiotoxicity Assessment of RadIonuclides (DACTARI), to collect data on chemical toxicity and radiotoxicity, including acute or chronic toxicity, the chemical form of the compounds, the contamination route (ingestion, inhalation), lethal doses, target organs, intestinal and maternal-foetal transfer, drinking water guidelines and the mutagenic and carcinogenic properties. (authors)

An integrated multi-label classifier with chemical-chemical interactions for prediction of chemical toxicity effects.

Science.gov (United States)

Liu, Tao; Chen, Lei; Pan, Xiaoyong

2018-05-31

Chemical toxicity effect is one of the major reasons for declining candidate drugs. Detecting the toxicity effects of all chemicals can accelerate the procedures of drug discovery. However, it is time-consuming and expensive to identify the toxicity effects of a given chemical through traditional experiments. Designing quick, reliable and non-animal-involved computational methods is an alternative way. In this study, a novel integrated multi-label classifier was proposed. First, based on five types of chemical-chemical interactions retrieved from STITCH, each of which is derived from one aspect of chemicals, five individual classifiers were built. Then, several integrated classifiers were built by integrating some or all individual classifiers. By testing the integrated classifiers on a dataset with chemicals and their toxicity effects in Accelrys Toxicity database and non-toxic chemicals with their performance evaluated by jackknife test, an optimal integrated classifier was selected as the proposed classifier, which provided quite high prediction accuracies and wide applications. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Database of Small Molecule Thermochemistry for Combustion

KAUST Repository

Goldsmith, C. Franklin; Magoon, Gregory R.; Green, William H.

2012-01-01

High-accuracy ab initio thermochemistry is presented for 219 small molecules relevant in combustion chemistry, including many radical, biradical, and triplet species. These values are critical for accurate kinetic modeling. The RQCISD(T)/cc-PV∞QZ//B3LYP/6-311++G(d,p) method was used to compute the electronic energies. A bond additivity correction for this method has been developed to remove systematic errors in the enthalpy calculations, using the Active Thermochemical Tables as reference values. On the basis of comparison with the benchmark data, the 3σ uncertainty in the standard-state heat of formation is 0.9 kcal/mol, or within chemical accuracy. An uncertainty analysis is presented for the entropy and heat capacity. In many cases, the present values are the most accurate and comprehensive numbers available. The present work is compared to several published databases. In some cases, there are large discrepancies and errors in published databases; the present work helps to resolve these problems. © 2012 American Chemical Society.

Database of Small Molecule Thermochemistry for Combustion

KAUST Repository

Goldsmith, C. Franklin

2012-09-13

High-accuracy ab initio thermochemistry is presented for 219 small molecules relevant in combustion chemistry, including many radical, biradical, and triplet species. These values are critical for accurate kinetic modeling. The RQCISD(T)/cc-PV∞QZ//B3LYP/6-311++G(d,p) method was used to compute the electronic energies. A bond additivity correction for this method has been developed to remove systematic errors in the enthalpy calculations, using the Active Thermochemical Tables as reference values. On the basis of comparison with the benchmark data, the 3σ uncertainty in the standard-state heat of formation is 0.9 kcal/mol, or within chemical accuracy. An uncertainty analysis is presented for the entropy and heat capacity. In many cases, the present values are the most accurate and comprehensive numbers available. The present work is compared to several published databases. In some cases, there are large discrepancies and errors in published databases; the present work helps to resolve these problems. © 2012 American Chemical Society.

dBBQs: dataBase of Bacterial Quality scores.

Science.gov (United States)

Wanchai, Visanu; Patumcharoenpol, Preecha; Nookaew, Intawat; Ussery, David

2017-12-28

It is well-known that genome sequencing technologies are becoming significantly cheaper and faster. As a result of this, the exponential growth in sequencing data in public databases allows us to explore ever growing large collections of genome sequences. However, it is less known that the majority of available sequenced genome sequences in public databases are not complete, drafts of varying qualities. We have calculated quality scores for around 100,000 bacterial genomes from all major genome repositories and put them in a fast and easy-to-use database. Prokaryotic genomic data from all sources were collected and combined to make a non-redundant set of bacterial genomes. The genome quality score for each was calculated by four different measurements: assembly quality, number of rRNA and tRNA genes, and the occurrence of conserved functional domains. The dataBase of Bacterial Quality scores (dBBQs) was designed to store and retrieve quality scores. It offers fast searching and download features which the result can be used for further analysis. In addition, the search results are shown in interactive JavaScript chart framework using DC.js. The analysis of quality scores across major public genome databases find that around 68% of the genomes are of acceptable quality for many uses. dBBQs (available at http://arc-gem.uams.edu/dbbqs ) provides genome quality scores for all available prokaryotic genome sequences with a user-friendly Web-interface. These scores can be used as cut-offs to get a high-quality set of genomes for testing bioinformatics tools or improving the analysis. Moreover, all data of the four measurements that were combined to make the quality score for each genome, which can potentially be used for further analysis. dBBQs will be updated regularly and is freely use for non-commercial purpose.

Environmental contaminants of emerging concern in seafood - European database on contaminant levels

DEFF Research Database (Denmark)

Vandermeersch, Griet; Lourenço, Helena Maria; Alvarez-Muñoz, Diana

2015-01-01

Marine pollution gives rise to concern not only about the environment itself but also about the impact on food safety and consequently on public health. European authorities and consumers have therefore become increasingly worried about the transfer of contaminants from the marine environment...... to seafood.So-called "contaminants of emerging concern" are chemical substances for which no maximum levels have been laid down in EU legislation, or substances for which maximum levels have been provided but which require revision. Adequate information on their presence in seafood is often lacking and thus...... potential risks cannot be excluded. Assessment of food safety issues related to these contaminants has thus become urgent and imperative. A database (www.ecsafeseafooddbase.eu), containing available information on the levels of contaminants of emerging concern in seafood and providing the most recent data...

Proposal for a High Energy Nuclear Database

International Nuclear Information System (INIS)

Brown, David A.; Vogt, Ramona

2005-01-01

We propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interface. This database will be searchable and cross-indexed with relevant publications, including published detector descriptions. Since this database will be a community resource, it requires the high-energy nuclear physics community's financial and manpower support. This database should eventually contain all published data from Bevalac and AGS to RHIC to CERN-LHC energies, proton-proton to nucleus-nucleus collisions as well as other relevant systems, and all measured observables. Such a database would have tremendous scientific payoff as it makes systematic studies easier and allows simpler benchmarking of theoretical models to a broad range of old and new experiments. Furthermore, there is a growing need for compilations of high-energy nuclear data for applications including stockpile stewardship, technology development for inertial confinement fusion and target and source development for upcoming facilities such as the Next Linear Collider. To enhance the utility of this database, we propose periodically performing evaluations of the data and summarizing the results in topical reviews

Toxicological information on chemicals published in the Russian language: Contribution to REACH and 3Rs.

Science.gov (United States)

Sihtmäe, Mariliis; Dubourguier, Henri-Charles; Kahru, Anne

2009-07-28

This review is reporting on the current situation of publicly available toxicological and ecotoxicological information on chemicals published in Russian language in various libraries, databases as well as in the Internet. This information can be beneficial for the new EU chemical policy REACH and for the development of intelligent testing strategies (involving also QSAR and QAAR) that enable a significant increase in the use of non-testing information for regulatory decision making, thus minimizing the need for animal testing according to the 3R's strategy. Currently, the access to this information is limited due to the language barrier and low level of digitalization of respective journals and books. Fortunately, on-line translation services are overcoming language barriers already now.

Validation of archived chemical shifts through atomic coordinates

Science.gov (United States)

Rieping, Wolfgang; Vranken, Wim F

2010-01-01

The public archives containing protein information in the form of NMR chemical shift data at the BioMagResBank (BMRB) and of 3D structure coordinates at the Protein Data Bank are continuously expanding. The quality of the data contained in these archives, however, varies. The main issue for chemical shift values is that they are determined relative to a reference frequency. When this reference frequency is set incorrectly, all related chemical shift values are systematically offset. Such wrongly referenced chemical shift values, as well as other problems such as chemical shift values that are assigned to the wrong atom, are not easily distinguished from correct values and effectively reduce the usefulness of the archive. We describe a new method to correct and validate protein chemical shift values in relation to their 3D structure coordinates. This method classifies atoms using two parameters: the per-atom solvent accessible surface area (as calculated from the coordinates) and the secondary structure of the parent amino acid. Through the use of Gaussian statistics based on a large database of 3220 BMRB entries, we obtain per-entry chemical shift corrections as well as Z scores for the individual chemical shift values. In addition, information on the error of the correction value itself is available, and the method can retain only dependable correction values. We provide an online resource with chemical shift, atom exposure, and secondary structure information for all relevant BMRB entries (http://www.ebi.ac.uk/pdbe/nmr/vasco) and hope this data will aid the development of new chemical shift-based methods in NMR. Proteins 2010. © 2010 Wiley-Liss, Inc. PMID:20602353

Chemical Weapons Exposures in Iraq: Challenges of a Public Health Response a Decade Later.

Science.gov (United States)

Baird, Coleen; Mirza, Raul; Sharkey, Jessica M; Teichman, Ron; Longmire, Romarius; Harkins, Deanna; Llanos, Joseph; Abraham, Joseph; McCannon, Charles; Heller, Jack; Tinklepaugh, Carole; Rice, William

2016-01-01

An October 14, 2014 article in The New York Times reported that the US Department of Defense (DoD) concealed, for nearly a decade, circumstances surrounding service members' exposure to chemical warfare agents (CWA) while deployed to Iraq in support of Operations Iraqi Freedom and New Dawn from March 13, 2003, to December 31, 2011, and alleged failure of the DoD to provide expedient and adequate medical care. This report prompted the DoD to devise a public health investigation, with the Army Public Health Center (Provisional) as the lead agency to identify, evaluate, document, and track CWA casualties of the Iraq war. Further, the DoD revisited and revised clinical guidelines and health policies concerning CWA exposure based on current evidence-based guidelines and best practices.

Risoe Publication Activities in 1997

International Nuclear Information System (INIS)

Alvi, Hanne; Bennov, Solvejg

1998-08-01

Risoe's publication and lecture activities in the last decades are presented through data of total number of publications, distribution of types of publications, number of citations to the international scientific journal articles, and institutions with which Risoe has published the largest number of articles. The data are derived from Risoe's in-house Publications Database and from the Risoe Institutional Citation Report database produced by the Institute for Scientific Information. The largest part of the report contains a list of references to the scientific and technical journal articles, books, reports, lectures, and to publications for a broader readership authored by researchers at Risoe National Laboratory during the year 1997. The references are organised according to the programme areas of Risoe. (au)

Geroprotectors.org: a new, structured and curated database of current therapeutic interventions in aging and age-related disease

Science.gov (United States)

Moskalev, Alexey; Chernyagina, Elizaveta; de Magalhães, João Pedro; Barardo, Diogo; Thoppil, Harikrishnan; Shaposhnikov, Mikhail; Budovsky, Arie; Fraifeld, Vadim E.; Garazha, Andrew; Tsvetkov, Vasily; Bronovitsky, Evgeny; Bogomolov, Vladislav; Scerbacov, Alexei; Kuryan, Oleg; Gurinovich, Roman; Jellen, Leslie C.; Kennedy, Brian; Mamoshina, Polina; Dobrovolskaya, Evgeniya; Aliper, Alex; Kaminsky, Dmitry; Zhavoronkov, Alex

2015-01-01

As the level of interest in aging research increases, there is a growing number of geroprotectors, or therapeutic interventions that aim to extend the healthy lifespan and repair or reduce aging-related damage in model organisms and, eventually, in humans. There is a clear need for a manually-curated database of geroprotectors to compile and index their effects on aging and age-related diseases and link these effects to relevant studies and multiple biochemical and drug databases. Here, we introduce the first such resource, Geroprotectors (http://geroprotectors.org). Geroprotectors is a public, rapidly explorable database that catalogs over 250 experiments involving over 200 known or candidate geroprotectors that extend lifespan in model organisms. Each compound has a comprehensive profile complete with biochemistry, mechanisms, and lifespan effects in various model organisms, along with information ranging from chemical structure, side effects, and toxicity to FDA drug status. These are presented in a visually intuitive, efficient framework fit for casual browsing or in-depth research alike. Data are linked to the source studies or databases, providing quick and convenient access to original data. The Geroprotectors database facilitates cross-study, cross-organism, and cross-discipline analysis and saves countless hours of inefficient literature and web searching. Geroprotectors is a one-stop, knowledge-sharing, time-saving resource for researchers seeking healthy aging solutions. PMID:26342919

Blending Education and Polymer Science: Semiautomated Creation of a Thermodynamic Property Database

Science.gov (United States)

Tchoua, Roselyne B.; Qin, Jian; Audus, Debra J.; Chard, Kyle; Foster, Ian T.; de Pablo, Juan

2016-01-01

Structured databases of chemical and physical properties play a central role in the everyday research activities of scientists and engineers. In materials science, researchers and engineers turn to these databases to quickly query, compare, and aggregate various properties, thereby allowing for the development or application of new materials. The…

Environmental contaminants of emerging concern in seafood – European database on contaminant levels

International Nuclear Information System (INIS)

Vandermeersch, Griet; Lourenço, Helena Maria; Alvarez-Muñoz, Diana; Cunha, Sara; Diogène, Jorge; Cano-Sancho, German; Sloth, Jens J.; Kwadijk, Christiaan; Barcelo, Damia; Allegaert, Wim; Bekaert, Karen; Fernandes, José Oliveira; Marques, Antonio

2015-01-01

Marine pollution gives rise to concern not only about the environment itself but also about the impact on food safety and consequently on public health. European authorities and consumers have therefore become increasingly worried about the transfer of contaminants from the marine environment to seafood. So-called “contaminants of emerging concern” are chemical substances for which no maximum levels have been laid down in EU legislation, or substances for which maximum levels have been provided but which require revision. Adequate information on their presence in seafood is often lacking and thus potential risks cannot be excluded. Assessment of food safety issues related to these contaminants has thus become urgent and imperative. A database ( (www.ecsafeseafooddbase.eu)), containing available information on the levels of contaminants of emerging concern in seafood and providing the most recent data to scientists and regulatory authorities, was developed. The present paper reviews a selection of contaminants of emerging concern in seafood including toxic elements, endocrine disruptors, brominated flame retardants, pharmaceuticals and personal care products, polycyclic aromatic hydrocarbons and derivatives, microplastics and marine toxins. Current status on the knowledge of human exposure, toxicity and legislation are briefly presented and the outcome from scientific publications reporting on the levels of these compounds in seafood is presented and discussed. - Highlights: • Development of a European database regarding contaminants of emerging concern. • Current status on knowledge of human exposure, toxicity and legislation. • Review on the occurrence of contaminants of emerging concern in seafood.

Environmental contaminants of emerging concern in seafood – European database on contaminant levels

Energy Technology Data Exchange (ETDEWEB)

Vandermeersch, Griet, E-mail: griet.vandermeersch@ilvo.vlaanderen.be [Institute for Agricultural and Fisheries Research (ILVO), Animal Sciences Unit – Fisheries, Ankerstraat 1, 8400 Oostende (Belgium); Lourenço, Helena Maria [Division of Aquaculture and Upgrading (DivAV), Portuguese Institute for the Sea and Atmosphere (IPMA), Lisboa (Portugal); Alvarez-Muñoz, Diana [Catalan Institute for Water Research (ICRA), Girona (Spain); Cunha, Sara [LAQV-REQUIMTE, Laboratory of Bromatology and Hydrology, Faculty of Pharmacy, University of Porto, Rua Jorge de Viterbo Ferreira 228, 4050-313 Porto (Portugal); Diogène, Jorge [Institute of Research and Technology in Food and Agriculture (IRTA), Sant Carles de la Ràpita (Spain); Cano-Sancho, German [Laboratory of Toxicology and Environmental Health, School of Medicine, Rovirai Virgili University (URV), Reus (Spain); Sloth, Jens J. [National Food Institute, Technical University of Denmark (DTU Food), Søborg (Denmark); Kwadijk, Christiaan [Institute for Marine Resources and Ecosystem Studies (IMARES), Wageningen University and Research Center, Ijmuiden (Netherlands); Barcelo, Damia [Catalan Institute for Water Research (ICRA), Girona (Spain); Water and Soil Quality Research Group, Department of Environmental Chemistry, IDAEA-CSIC, Barcelona (Spain); Allegaert, Wim; Bekaert, Karen [Institute for Agricultural and Fisheries Research (ILVO), Animal Sciences Unit – Fisheries, Ankerstraat 1, 8400 Oostende (Belgium); Fernandes, José Oliveira [LAQV-REQUIMTE, Laboratory of Bromatology and Hydrology, Faculty of Pharmacy, University of Porto, Rua Jorge de Viterbo Ferreira 228, 4050-313 Porto (Portugal); Marques, Antonio [Division of Aquaculture and Upgrading (DivAV), Portuguese Institute for the Sea and Atmosphere (IPMA), Lisboa (Portugal); and others

2015-11-15

Marine pollution gives rise to concern not only about the environment itself but also about the impact on food safety and consequently on public health. European authorities and consumers have therefore become increasingly worried about the transfer of contaminants from the marine environment to seafood. So-called “contaminants of emerging concern” are chemical substances for which no maximum levels have been laid down in EU legislation, or substances for which maximum levels have been provided but which require revision. Adequate information on their presence in seafood is often lacking and thus potential risks cannot be excluded. Assessment of food safety issues related to these contaminants has thus become urgent and imperative. A database ( (www.ecsafeseafooddbase.eu)), containing available information on the levels of contaminants of emerging concern in seafood and providing the most recent data to scientists and regulatory authorities, was developed. The present paper reviews a selection of contaminants of emerging concern in seafood including toxic elements, endocrine disruptors, brominated flame retardants, pharmaceuticals and personal care products, polycyclic aromatic hydrocarbons and derivatives, microplastics and marine toxins. Current status on the knowledge of human exposure, toxicity and legislation are briefly presented and the outcome from scientific publications reporting on the levels of these compounds in seafood is presented and discussed. - Highlights: • Development of a European database regarding contaminants of emerging concern. • Current status on knowledge of human exposure, toxicity and legislation. • Review on the occurrence of contaminants of emerging concern in seafood.

Cosmetics Europe compilation of historical serious eye damage/eye irritation in vivo data analysed by drivers of classification to support the selection of chemicals for development and evaluation of alternative methods/strategies: the Draize eye test Reference Database (DRD).

Science.gov (United States)

Barroso, João; Pfannenbecker, Uwe; Adriaens, Els; Alépée, Nathalie; Cluzel, Magalie; De Smedt, Ann; Hibatallah, Jalila; Klaric, Martina; Mewes, Karsten R; Millet, Marion; Templier, Marie; McNamee, Pauline

2017-02-01

A thorough understanding of which of the effects assessed in the in vivo Draize eye test are responsible for driving UN GHS/EU CLP classification is critical for an adequate selection of chemicals to be used in the development and/or evaluation of alternative methods/strategies and for properly assessing their predictive capacity and limitations. For this reason, Cosmetics Europe has compiled a database of Draize data (Draize eye test Reference Database, DRD) from external lists that were created to support past validation activities. This database contains 681 independent in vivo studies on 634 individual chemicals representing a wide range of chemical classes. A description of all the ocular effects observed in vivo, i.e. degree of severity and persistence of corneal opacity (CO), iritis, and/or conjunctiva effects, was added for each individual study in the database, and the studies were categorised according to their UN GHS/EU CLP classification and the main effect driving the classification. An evaluation of the various in vivo drivers of classification compiled in the database was performed to establish which of these are most important from a regulatory point of view. These analyses established that the most important drivers for Cat 1 Classification are (1) CO mean ≥ 3 (days 1-3) (severity) and (2) CO persistence on day 21 in the absence of severity, and those for Cat 2 classification are (3) CO mean ≥ 1 and (4) conjunctival redness mean ≥ 2. Moreover, it is shown that all classifiable effects (including persistence and CO = 4) should be present in ≥60 % of the animals to drive a classification. As a consequence, our analyses suggest the need for a critical revision of the UN GHS/EU CLP decision criteria for the Cat 1 classification of chemicals. Finally, a number of key criteria are identified that should be taken into consideration when selecting reference chemicals for the development, evaluation and/or validation of alternative methods and

CHID: a unique health information and education database.

OpenAIRE

Lunin, L F; Stein, R S

1987-01-01

The public's growing interest in health information and the health professions' increasing need to locate health education materials can be answered in part by the new Combined Health Information Database (CHID). This unique database focuses on materials and programs in professional and patient education, general health education, and community risk reduction. Accessible through BRS, CHID suggests sources for procuring brochures, pamphlets, articles, and films on community services, programs ...

The Brainomics/Localizer database.

Science.gov (United States)

Papadopoulos Orfanos, Dimitri; Michel, Vincent; Schwartz, Yannick; Pinel, Philippe; Moreno, Antonio; Le Bihan, Denis; Frouin, Vincent

2017-01-01

The Brainomics/Localizer database exposes part of the data collected by the in-house Localizer project, which planned to acquire four types of data from volunteer research subjects: anatomical MRI scans, functional MRI data, behavioral and demographic data, and DNA sampling. Over the years, this local project has been collecting such data from hundreds of subjects. We had selected 94 of these subjects for their complete datasets, including all four types of data, as the basis for a prior publication; the Brainomics/Localizer database publishes the data associated with these 94 subjects. Since regulatory rules prevent us from making genetic data available for download, the database serves only anatomical MRI scans, functional MRI data, behavioral and demographic data. To publish this set of heterogeneous data, we use dedicated software based on the open-source CubicWeb semantic web framework. Through genericity in the data model and flexibility in the display of data (web pages, CSV, JSON, XML), CubicWeb helps us expose these complex datasets in original and efficient ways. Copyright © 2015 Elsevier Inc. All rights reserved.

A user-friendly phytoremediation database: creating the searchable database, the users, and the broader implications.

Science.gov (United States)

Famulari, Stevie; Witz, Kyla

2015-01-01

Designers, students, teachers, gardeners, farmers, landscape architects, architects, engineers, homeowners, and others have uses for the practice of phytoremediation. This research looks at the creation of a phytoremediation database which is designed for ease of use for a non-scientific user, as well as for students in an educational setting ( http://www.steviefamulari.net/phytoremediation ). During 2012, Environmental Artist & Professor of Landscape Architecture Stevie Famulari, with assistance from Kyla Witz, a landscape architecture student, created an online searchable database designed for high public accessibility. The database is a record of research of plant species that aid in the uptake of contaminants, including metals, organic materials, biodiesels & oils, and radionuclides. The database consists of multiple interconnected indexes categorized into common and scientific plant name, contaminant name, and contaminant type. It includes photographs, hardiness zones, specific plant qualities, full citations to the original research, and other relevant information intended to aid those designing with phytoremediation search for potential plants which may be used to address their site's need. The objective of the terminology section is to remove uncertainty for more inexperienced users, and to clarify terms for a more user-friendly experience. Implications of the work, including education and ease of browsing, as well as use of the database in teaching, are discussed.

Building a genome database using an object-oriented approach.

Science.gov (United States)

Barbasiewicz, Anna; Liu, Lin; Lang, B Franz; Burger, Gertraud

2002-01-01

GOBASE is a relational database that integrates data associated with mitochondria and chloroplasts. The most important data in GOBASE, i. e., molecular sequences and taxonomic information, are obtained from the public sequence data repository at the National Center for Biotechnology Information (NCBI), and are validated by our experts. Maintaining a curated genomic database comes with a towering labor cost, due to the shear volume of available genomic sequences and the plethora of annotation errors and omissions in records retrieved from public repositories. Here we describe our approach to increase automation of the database population process, thereby reducing manual intervention. As a first step, we used Unified Modeling Language (UML) to construct a list of potential errors. Each case was evaluated independently, and an expert solution was devised, and represented as a diagram. Subsequently, the UML diagrams were used as templates for writing object-oriented automation programs in the Java programming language.

Research Outputs of England's Hospital Episode Statistics (HES) Database: Bibliometric Analysis.

Science.gov (United States)

Chaudhry, Zain; Mannan, Fahmida; Gibson-White, Angela; Syed, Usama; Ahmed, Shirin; Majeed, Azeem

2017-12-06

Hospital administrative data, such as those provided by the Hospital Episode Statistics (HES) database in England, are increasingly being used for research and quality improvement. To date, no study has tried to quantify and examine trends in the use of HES for research purposes. To examine trends in the use of HES data for research. Publications generated from the use of HES data were extracted from PubMed and analysed. Publications from 1996 to 2014 were then examined further in the Science Citation Index (SCI) of the Thompson Scientific Institute for Science Information (Web of Science) for details of research specialty area. 520 studies, categorised into 44 specialty areas, were extracted from PubMed. The review showed an increase in publications over the 18-year period with an average of 27 publications per year, however with the majority of output observed in the latter part of the study period. The highest number of publications was in the Health Statistics specialty area. The use of HES data for research is becoming more common. Increase in publications over time shows that researchers are beginning to take advantage of the potential of HES data. Although HES is a valuable database, concerns exist over the accuracy and completeness of the data entered. Clinicians need to be more engaged with HES for the full potential of this database to be harnessed.

Research reactor records in the INIS database

International Nuclear Information System (INIS)

Marinkovic, N.

2001-01-01

This report presents a statistical analysis of more than 13,000 records of publications concerned with research and technology in the field of research and experimental reactors which are included in the INIS Bibliographic Database for the period from 1970 to 2001. The main objectives of this bibliometric study were: to make an inventory of research reactor related records in the INIS Database; to provide statistics and scientific indicators for the INIS users, namely science managers, researchers, engineers, operators, scientific editors and publishers, decision-makers in the field of research reactors related subjects; to extract other useful information from the INIS Bibliographic Database about articles published in research reactors research and technology. (author)

An online database of nuclear electromagnetic moments

International Nuclear Information System (INIS)

Mertzimekis, T.J.; Stamou, K.; Psaltis, A.

2016-01-01

Measurements of nuclear magnetic dipole and electric quadrupole moments are considered quite important for the understanding of nuclear structure both near and far from the valley of stability. The recent advent of radioactive beams has resulted in a plethora of new, continuously flowing, experimental data on nuclear structure – including nuclear moments – which hinders the information management. A new, dedicated, public and user friendly online database ( (http://magneticmoments.info)) has been created comprising experimental data of nuclear electromagnetic moments. The present database supersedes existing printed compilations, including also non-evaluated series of data and relevant meta-data, while putting strong emphasis on bimonthly updates. The scope, features and extensions of the database are reported.

Databases for neurogenetics: introduction, overview, and challenges.

Science.gov (United States)

Sobrido, María-Jesús; Cacheiro, Pilar; Carracedo, Angel; Bertram, Lars

2012-09-01

The importance for research and clinical utility of mutation databases, as well as the issues and difficulties entailed in their construction, is discussed within the Human Variome Project. While general principles and standards can apply to most human diseases, some specific questions arise when dealing with the nature of genetic neurological disorders. So far, publically accessible mutation databases exist for only about half of the genes causing neurogenetic disorders; and a considerable work is clearly still needed to optimize their content. The current landscape, main challenges, some potential solutions, and future perspectives on genetic databases for disorders of the nervous system are reviewed in this special issue of Human Mutation on neurogenetics. © 2012 Wiley Periodicals, Inc.

JAMSTEC DARWIN Database Assimilates GANSEKI and COEDO

Science.gov (United States)

Tomiyama, T.; Toyoda, Y.; Horikawa, H.; Sasaki, T.; Fukuda, K.; Hase, H.; Saito, H.

2017-12-01

Introduction: Japan Agency for Marine-Earth Science and Technology (JAMSTEC) archives data and samples obtained by JAMSTEC research vessels and submersibles. As a common property of the human society, JAMSTEC archive is open for public users with scientific/educational purposes [1]. For publicizing its data and samples online, JAMSTEC is operating NUUNKUI data sites [2], a group of several databases for various data and sample types. For years, data and metadata of JAMSTEC rock samples, sediment core samples and cruise/dive observation were publicized through databases named GANSEKI, COEDO, and DARWIN, respectively. However, because they had different user interfaces and data structures, these services were somewhat confusing for unfamiliar users. Maintenance costs of multiple hardware and software were also problematic for performing sustainable services and continuous improvements. Database Integration: In 2017, GANSEKI, COEDO and DARWIN were integrated into DARWIN+ [3]. The update also included implementation of map-search function as a substitute of closed portal site. Major functions of previous systems were incorporated into the new system; users can perform the complex search, by thumbnail browsing, map area, keyword filtering, and metadata constraints. As for data handling, the new system is more flexible, allowing the entry of variety of additional data types. Data Management: After the DARWIN major update, JAMSTEC data & sample team has been dealing with minor issues of individual sample data/metadata which sometimes need manual modification to be transferred to the new system. Some new data sets, such as onboard sample photos and surface close-up photos of rock samples, are getting available online. Geochemical data of sediment core samples will supposedly be added in the near future. Reference: [1] http://www.jamstec.go.jp/e/database/data_policy.html [2] http://www.godac.jamstec.go.jp/jmedia/portal/e/ [3] http://www.godac.jamstec.go.jp/darwin/e/

Plant databases and data analysis tools

Science.gov (United States)

It is anticipated that the coming years will see the generation of large datasets including diagnostic markers in several plant species with emphasis on crop plants. To use these datasets effectively in any plant breeding program, it is essential to have the information available via public database...

The Danish Inguinal Hernia Database

Directory of Open Access Journals (Sweden)

Friis-Andersen H

2016-10-01

Full Text Available Hans Friis-Andersen1,2, Thue Bisgaard2,3 1Surgical Department, Horsens Regional Hospital, Horsens, Denmark; 2Steering Committee, Danish Hernia Database, 3Surgical Gastroenterological Department 235, Copenhagen University Hospital, Hvidovre, Denmark Aim of database: To monitor and improve nation-wide surgical outcome after groin hernia repair based on scientific evidence-based surgical strategies for the national and international surgical community. Study population: Patients ≥18 years operated for groin hernia. Main variables: Type and size of hernia, primary or recurrent, type of surgical repair procedure, mesh and mesh fixation methods. Descriptive data: According to the Danish National Health Act, surgeons are obliged to register all hernia repairs immediately after surgery (3 minute registration time. All institutions have continuous access to their own data stratified on individual surgeons. Registrations are based on a closed, protected Internet system requiring personal codes also identifying the operating institution. A national steering committee consisting of 13 voluntary and dedicated surgeons, 11 of whom are unpaid, handles the medical management of the database. Results: The Danish Inguinal Hernia Database comprises intraoperative data from >130,000 repairs (May 2015. A total of 49 peer-reviewed national and international publications have been published from the database (June 2015. Conclusion: The Danish Inguinal Hernia Database is fully active monitoring surgical quality and contributes to the national and international surgical society to improve outcome after groin hernia repair. Keywords: nation-wide, recurrence, chronic pain, femoral hernia, surgery, quality improvement

Hmrbase: a database of hormones and their receptors

Science.gov (United States)

Rashid, Mamoon; Singla, Deepak; Sharma, Arun; Kumar, Manish; Raghava, Gajendra PS

2009-01-01

Background Hormones are signaling molecules that play vital roles in various life processes, like growth and differentiation, physiology, and reproduction. These molecules are mostly secreted by endocrine glands, and transported to target organs through the bloodstream. Deficient, or excessive, levels of hormones are associated with several diseases such as cancer, osteoporosis, diabetes etc. Thus, it is important to collect and compile information about hormones and their receptors. Description This manuscript describes a database called Hmrbase which has been developed for managing information about hormones and their receptors. It is a highly curated database for which information has been collected from the literature and the public databases. The current version of Hmrbase contains comprehensive information about ~2000 hormones, e.g., about their function, source organism, receptors, mature sequences, structures etc. Hmrbase also contains information about ~3000 hormone receptors, in terms of amino acid sequences, subcellular localizations, ligands, and post-translational modifications etc. One of the major features of this database is that it provides data about ~4100 hormone-receptor pairs. A number of online tools have been integrated into the database, to provide the facilities like keyword search, structure-based search, mapping of a given peptide(s) on the hormone/receptor sequence, sequence similarity search. This database also provides a number of external links to other resources/databases in order to help in the retrieving of further related information. Conclusion Owing to the high impact of endocrine research in the biomedical sciences, the Hmrbase could become a leading data portal for researchers. The salient features of Hmrbase are hormone-receptor pair-related information, mapping of peptide stretches on the protein sequences of hormones and receptors, Pfam domain annotations, categorical browsing options, online data submission, Drug

Open Geoscience Database

Science.gov (United States)

Bashev, A.

2012-04-01

Currently there is an enormous amount of various geoscience databases. Unfortunately the only users of the majority of the databases are their elaborators. There are several reasons for that: incompaitability, specificity of tasks and objects and so on. However the main obstacles for wide usage of geoscience databases are complexity for elaborators and complication for users. The complexity of architecture leads to high costs that block the public access. The complication prevents users from understanding when and how to use the database. Only databases, associated with GoogleMaps don't have these drawbacks, but they could be hardly named "geoscience" Nevertheless, open and simple geoscience database is necessary at least for educational purposes (see our abstract for ESSI20/EOS12). We developed a database and web interface to work with them and now it is accessible at maps.sch192.ru. In this database a result is a value of a parameter (no matter which) in a station with a certain position, associated with metadata: the date when the result was obtained; the type of a station (lake, soil etc); the contributor that sent the result. Each contributor has its own profile, that allows to estimate the reliability of the data. The results can be represented on GoogleMaps space image as a point in a certain position, coloured according to the value of the parameter. There are default colour scales and each registered user can create the own scale. The results can be also extracted in *.csv file. For both types of representation one could select the data by date, object type, parameter type, area and contributor. The data are uploaded in *.csv format: Name of the station; Lattitude(dd.dddddd); Longitude(ddd.dddddd); Station type; Parameter type; Parameter value; Date(yyyy-mm-dd). The contributor is recognised while entering. This is the minimal set of features that is required to connect a value of a parameter with a position and see the results. All the complicated data

Assessing the Nexus of Built, Natural, and Social Environments and Public Health Outcomes

Science.gov (United States)

Archer, R.; Alexander, S.; Douglas, J.

2017-12-01

This study investigates community-related environmental justice concerns and chemical and non-chemical health stressors from built, natural, and social environments in Southeast Los Angeles (SELA) County and East Oakland, California. The geographical distribution of health outcomes is related to the built and natural environments, as well as impacts from the social environment. A holistic systems view is important in assessing healthy behaviors within a community, because they do not occur in isolation. Geospatial analysis will be performed to integrate a total environment framework and explore the spatial patterns of exposure to chemical and non-chemical stressors and access to health-promoting environments. Geographic Information Systems (GIS) analysis using primary and secondary existing data will be performed to determine how social environments impact exposure to chemical health stressors and access to health-promoting built and natural environments. This project will develop a comprehensive list of health-promoting built and natural environments (e.g., parks and community gardens) and polluting sites (e.g., shipping ports and sources of pollution not included in federal regulatory databases) in East Oakland and SELA. California Department of Public Health and U.S. Decennial Census data will also be included for geospatial analysis to overlay the distribution of air pollution-related morbidities (e.g. asthma, diabetes, and cancer) and access to health-promoting built and natural environments and related community assets, exposure to polluting industries, social disorganization, and public health outcomes in the target areas. This research will help identify the spatial and temporal distribution and cumulative impacts of critical pollution hotspots causing community environmental health impacts. The research team will also map how social environments impact exposure to chemical health stressors and access to health-promoting built and natural environments. The

Simple re-instantiation of small databases using cloud computing.

Science.gov (United States)

Tan, Tin Wee; Xie, Chao; De Silva, Mark; Lim, Kuan Siong; Patro, C Pawan K; Lim, Shen Jean; Govindarajan, Kunde Ramamoorthy; Tong, Joo Chuan; Choo, Khar Heng; Ranganathan, Shoba; Khan, Asif M

2013-01-01

Small bioinformatics databases, unlike institutionally funded large databases, are vulnerable to discontinuation and many reported in publications are no longer accessible. This leads to irreproducible scientific work and redundant effort, impeding the pace of scientific progress. We describe a Web-accessible system, available online at http://biodb100.apbionet.org, for archival and future on demand re-instantiation of small databases within minutes. Depositors can rebuild their databases by downloading a Linux live operating system (http://www.bioslax.com), preinstalled with bioinformatics and UNIX tools. The database and its dependencies can be compressed into an ".lzm" file for deposition. End-users can search for archived databases and activate them on dynamically re-instantiated BioSlax instances, run as virtual machines over the two popular full virtualization standard cloud-computing platforms, Xen Hypervisor or vSphere. The system is adaptable to increasing demand for disk storage or computational load and allows database developers to use the re-instantiated databases for integration and development of new databases. Herein, we demonstrate that a relatively inexpensive solution can be implemented for archival of bioinformatics databases and their rapid re-instantiation should the live databases disappear.

Evidence of Coal-Fly-Ash Toxic Chemical Geoengineering in the Troposphere: Consequences for Public Health.

Science.gov (United States)

Herndon, J Marvin

2015-08-11

The widespread, intentional and increasingly frequent chemical emplacement in the troposphere has gone unidentified and unremarked in the scientific literature for years. The author presents evidence that toxic coal combustion fly ash is the most likely aerosolized particulate sprayed by tanker-jets for geoengineering, weather-modification and climate-modification purposes and describes some of the multifold consequences on public health. Two methods are employed: (1) Comparison of 8 elements analyzed in rainwater, leached from aerosolized particulates, with corresponding elements leached into water from coal fly ash in published laboratory experiments, and (2) Comparison of 14 elements analyzed in dust collected outdoors on a high-efficiency particulate air (HEPA) filter with corresponding elements analyzed in un-leached coal fly ash material. The results show: (1) the assemblage of elements in rainwater and in the corresponding experimental leachate are essentially identical. At a 99% confidence interval, they have identical means (T-test) and identical variances (F-test); and (2) the assemblage of elements in the HEPA dust and in the corresponding average un-leached coal fly ash are likewise essentially identical. The consequences on public health are profound, including exposure to a variety of toxic heavy metals, radioactive elements, and neurologically-implicated chemically mobile aluminum released by body moisture in situ after inhalation or through transdermal induction.

45 CFR 1356.80 - Scope of the National Youth in Transition Database.

Science.gov (United States)

2010-10-01

... 45 Public Welfare 4 2010-10-01 2010-10-01 false Scope of the National Youth in Transition Database... REQUIREMENTS APPLICABLE TO TITLE IV-E § 1356.80 Scope of the National Youth in Transition Database. The requirements of the National Youth in Transition Database (NYTD) §§ 1356.81 through 1356.86 of this part apply...

A kinetics database and scripts for PHREEQC

Science.gov (United States)

Hu, B.; Zhang, Y.; Teng, Y.; Zhu, C.

2017-12-01

Kinetics of geochemical reactions has been increasingly used in numerical models to simulate coupled flow, mass transport, and chemical reactions. However, the kinetic data are scattered in the literature. To assemble a kinetic dataset for a modeling project is an intimidating task for most. In order to facilitate the application of kinetics in geochemical modeling, we assembled kinetics parameters into a database for the geochemical simulation program, PHREEQC (version 3.0). Kinetics data were collected from the literature. Our database includes kinetic data for over 70 minerals. The rate equations are also programmed into scripts with the Basic language. Using the new kinetic database, we simulated reaction path during the albite dissolution process using various rate equations in the literature. The simulation results with three different rate equations gave difference reaction paths at different time scale. Another application involves a coupled reactive transport model simulating the advancement of an acid plume in an acid mine drainage site associated with Bear Creek Uranium tailings pond. Geochemical reactions including calcite, gypsum, and illite were simulated with PHREEQC using the new kinetic database. The simulation results successfully demonstrated the utility of new kinetic database.

The Danish Inguinal Hernia database.

Science.gov (United States)

Friis-Andersen, Hans; Bisgaard, Thue

2016-01-01

To monitor and improve nation-wide surgical outcome after groin hernia repair based on scientific evidence-based surgical strategies for the national and international surgical community. Patients ≥18 years operated for groin hernia. Type and size of hernia, primary or recurrent, type of surgical repair procedure, mesh and mesh fixation methods. According to the Danish National Health Act, surgeons are obliged to register all hernia repairs immediately after surgery (3 minute registration time). All institutions have continuous access to their own data stratified on individual surgeons. Registrations are based on a closed, protected Internet system requiring personal codes also identifying the operating institution. A national steering committee consisting of 13 voluntary and dedicated surgeons, 11 of whom are unpaid, handles the medical management of the database. The Danish Inguinal Hernia Database comprises intraoperative data from >130,000 repairs (May 2015). A total of 49 peer-reviewed national and international publications have been published from the database (June 2015). The Danish Inguinal Hernia Database is fully active monitoring surgical quality and contributes to the national and international surgical society to improve outcome after groin hernia repair.

Prototyping visual interface for maintenance and supply databases

OpenAIRE

Fore, Henry Ray

1989-01-01

Approved for public release; distribution is unlimited This research examined the feasibility of providing a visual interface to standard Army Management Information Systems at the unit level. The potential of improving the Human-Machine Interface of unit level maintenance and supply software, such as ULLS (Unit Level Logistics System), is very attractive. A prototype was implemented in GLAD (Graphics Language for Database). GLAD is a graphics object-oriented environment for databases t...

The Cambridge Structural Database in retrospect and prospect.

Science.gov (United States)

Groom, Colin R; Allen, Frank H

2014-01-13

The Cambridge Crystallographic Data Centre (CCDC) was established in 1965 to record numerical, chemical and bibliographic data relating to published organic and metal-organic crystal structures. The Cambridge Structural Database (CSD) now stores data for nearly 700,000 structures and is a comprehensive and fully retrospective historical archive of small-molecule crystallography. Nearly 40,000 new structures are added each year. As X-ray crystallography celebrates its centenary as a subject, and the CCDC approaches its own 50th year, this article traces the origins of the CCDC as a publicly funded organization and its onward development into a self-financing charitable institution. Principally, however, we describe the growth of the CSD and its extensive associated software system, and summarize its impact and value as a basis for research in structural chemistry, materials science and the life sciences, including drug discovery and drug development. Finally, the article considers the CCDC's funding model in relation to open access and open data paradigms. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Danish ventral hernia database

DEFF Research Database (Denmark)

Helgstrand, Frederik; Jorgensen, Lars Nannestad

2016-01-01

Aim: The Danish Ventral Hernia Database (DVHD) provides national surveillance of current surgical practice and clinical postoperative outcomes. The intention is to reduce postoperative morbidity and hernia recurrence, evaluate new treatment strategies, and facilitate nationwide implementation of ...... of operations and is an excellent tool for observing changes over time, including adjustment of several confounders. This national database registry has impacted on clinical practice in Denmark and led to a high number of scientific publications in recent years.......Aim: The Danish Ventral Hernia Database (DVHD) provides national surveillance of current surgical practice and clinical postoperative outcomes. The intention is to reduce postoperative morbidity and hernia recurrence, evaluate new treatment strategies, and facilitate nationwide implementation...... to the surgical repair are recorded. Data registration is mandatory. Data may be merged with other Danish health registries and information from patient questionnaires or clinical examinations. Descriptive data: More than 37,000 operations have been registered. Data have demonstrated high agreement with patient...

Atlantic Canada's energy research and development website and database

International Nuclear Information System (INIS)

2005-01-01

Petroleum Research Atlantic Canada maintains a website devoted to energy research and development in Atlantic Canada. The site can be viewed on the world wide web at www.energyresearch.ca. It includes a searchable database with information about researchers in Nova Scotia, their projects and published materials on issues related to hydrocarbons, alternative energy technologies, energy efficiency, climate change, environmental impacts and policy. The website also includes links to research funding agencies, external related databases and related energy organizations around the world. Nova Scotia-based users are invited to submit their academic, private or public research to the site. Before being uploaded into the database, a site administrator reviews and processes all new information. Users are asked to identify their areas of interest according to the following research categories: alternative or renewable energy technologies; climate change; coal; computer applications; economics; energy efficiency; environmental impacts; geology; geomatics; geophysics; health and safety; human factors; hydrocarbons; meteorology and oceanology (metocean) activities; petroleum operations in deep and shallow waters; policy; and power generation and supply. The database can be searched 5 ways according to topic, researchers, publication, projects or funding agency. refs., tabs., figs

The Mouse SAGE Site: database of public mouse SAGE libraries

Czech Academy of Sciences Publication Activity Database

Divina, Petr; Forejt, Jiří

2004-01-01

Roč. 32, - (2004), s. D482-D483 ISSN 0305-1048 R&D Projects: GA MŠk LN00A079; GA ČR GV204/98/K015 Grant - others:HHMI(US) 555000306 Institutional research plan: CEZ:AV0Z5052915 Keywords : mouse SAGE libraries * web -based database Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 7.260, year: 2004

Database Constraints Applied to Metabolic Pathway Reconstruction Tools

Directory of Open Access Journals (Sweden)

Jordi Vilaplana

2014-01-01

Full Text Available Our group developed two biological applications, Biblio-MetReS and Homol-MetReS, accessing the same database of organisms with annotated genes. Biblio-MetReS is a data-mining application that facilitates the reconstruction of molecular networks based on automated text-mining analysis of published scientific literature. Homol-MetReS allows functional (reannotation of proteomes, to properly identify both the individual proteins involved in the process(es of interest and their function. It also enables the sets of proteins involved in the process(es in different organisms to be compared directly. The efficiency of these biological applications is directly related to the design of the shared database. We classified and analyzed the different kinds of access to the database. Based on this study, we tried to adjust and tune the configurable parameters of the database server to reach the best performance of the communication data link to/from the database system. Different database technologies were analyzed. We started the study with a public relational SQL database, MySQL. Then, the same database was implemented by a MapReduce-based database named HBase. The results indicated that the standard configuration of MySQL gives an acceptable performance for low or medium size databases. Nevertheless, tuning database parameters can greatly improve the performance and lead to very competitive runtimes.

Database constraints applied to metabolic pathway reconstruction tools.

Science.gov (United States)

Vilaplana, Jordi; Solsona, Francesc; Teixido, Ivan; Usié, Anabel; Karathia, Hiren; Alves, Rui; Mateo, Jordi

2014-01-01

Our group developed two biological applications, Biblio-MetReS and Homol-MetReS, accessing the same database of organisms with annotated genes. Biblio-MetReS is a data-mining application that facilitates the reconstruction of molecular networks based on automated text-mining analysis of published scientific literature. Homol-MetReS allows functional (re)annotation of proteomes, to properly identify both the individual proteins involved in the process(es) of interest and their function. It also enables the sets of proteins involved in the process(es) in different organisms to be compared directly. The efficiency of these biological applications is directly related to the design of the shared database. We classified and analyzed the different kinds of access to the database. Based on this study, we tried to adjust and tune the configurable parameters of the database server to reach the best performance of the communication data link to/from the database system. Different database technologies were analyzed. We started the study with a public relational SQL database, MySQL. Then, the same database was implemented by a MapReduce-based database named HBase. The results indicated that the standard configuration of MySQL gives an acceptable performance for low or medium size databases. Nevertheless, tuning database parameters can greatly improve the performance and lead to very competitive runtimes.

A High-Resolution LC-MS-Based Secondary Metabolite Fingerprint Database of Marine Bacteria

KAUST Repository

Lu, Liang

2014-10-09

© 2014 Macmillan Publishers Limited. All rights reserved. Marine bacteria are the most widely distributed organisms in the ocean environment and produce a wide variety of secondary metabolites. However, traditional screening for bioactive natural compounds is greatly hindered by the lack of a systematic way of cataloguing the chemical profiles of bacterial strains found in nature. Here we present a chemical fingerprint database of marine bacteria based on their secondary metabolite profiles, acquired by high-resolution LC-MS. Till now, 1,430 bacterial strains spanning 168 known species collected from different marine environments were cultured and profiled. Using this database, we demonstrated that secondary metabolite profile similarity is approximately, but not always, correlated with taxonomical similarity. We also validated the ability of this database to find species-specific metabolites, as well as to discover known bioactive compounds from previously unknown sources. An online interface to this database, as well as the accompanying software, is provided freely for the community to use.

A High-Resolution LC-MS-Based Secondary Metabolite Fingerprint Database of Marine Bacteria

KAUST Repository

Lu, Liang; Wang, Jijie; Xu, Ying; Wang, Kailing; Hu, Yingwei; Tian, Renmao; Yang, Bo; Lai, Qiliang; Li, Yongxin; Zhang, Weipeng; Shao, Zongze; Lam, Henry; Qian, Pei-Yuan

2014-01-01

© 2014 Macmillan Publishers Limited. All rights reserved. Marine bacteria are the most widely distributed organisms in the ocean environment and produce a wide variety of secondary metabolites. However, traditional screening for bioactive natural compounds is greatly hindered by the lack of a systematic way of cataloguing the chemical profiles of bacterial strains found in nature. Here we present a chemical fingerprint database of marine bacteria based on their secondary metabolite profiles, acquired by high-resolution LC-MS. Till now, 1,430 bacterial strains spanning 168 known species collected from different marine environments were cultured and profiled. Using this database, we demonstrated that secondary metabolite profile similarity is approximately, but not always, correlated with taxonomical similarity. We also validated the ability of this database to find species-specific metabolites, as well as to discover known bioactive compounds from previously unknown sources. An online interface to this database, as well as the accompanying software, is provided freely for the community to use.

Using Online Databases in Corporate Issues Management.

Science.gov (United States)

Thomsen, Steven R.

1995-01-01

Finds that corporate public relations practitioners felt they were able, using online database and information services, to intercept issues earlier in the "issue cycle" and thus enable their organizations to develop more "proactionary" or "catalytic" issues management repose strategies. (SR)

Large-scale Health Information Database and Privacy Protection*1

Science.gov (United States)

YAMAMOTO, Ryuichi

2016-01-01

Japan was once progressive in the digitalization of healthcare fields but unfortunately has fallen behind in terms of the secondary use of data for public interest. There has recently been a trend to establish large-scale health databases in the nation, and a conflict between data use for public interest and privacy protection has surfaced as this trend has progressed. Databases for health insurance claims or for specific health checkups and guidance services were created according to the law that aims to ensure healthcare for the elderly; however, there is no mention in the act about using these databases for public interest in general. Thus, an initiative for such use must proceed carefully and attentively. The PMDA*2 projects that collect a large amount of medical record information from large hospitals and the health database development project that the Ministry of Health, Labour and Welfare (MHLW) is working on will soon begin to operate according to a general consensus; however, the validity of this consensus can be questioned if issues of anonymity arise. The likelihood that researchers conducting a study for public interest would intentionally invade the privacy of their subjects is slim. However, patients could develop a sense of distrust about their data being used since legal requirements are ambiguous. Nevertheless, without using patients’ medical records for public interest, progress in medicine will grind to a halt. Proper legislation that is clear for both researchers and patients will therefore be highly desirable. A revision of the Act on the Protection of Personal Information is currently in progress. In reality, however, privacy is not something that laws alone can protect; it will also require guidelines and self-discipline. We now live in an information capitalization age. I will introduce the trends in legal reform regarding healthcare information and discuss some basics to help people properly face the issue of health big data and privacy

Proposal for a high-energy nuclear database

International Nuclear Information System (INIS)

Brown, D.A.; Vogt, R.

2006-01-01

We propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interface. This database will be searchable and cross-indexed with relevant publications, including published detector descriptions. Since this database will be a community resource, it requires the high-energy nuclear physics community's financial and manpower support. This database should eventually contain all published data from Bevalac, AGS and SPS to RHIC and LHC energies, proton-proton to nucleus-nucleus collisions as well as other relevant systems, and all measured observables. Such a database would have tremendous scientific payoff as it makes systematic studies easier and allows simpler benchmarking of theoretical models to a broad range of old and new experiments. Furthermore, there is a growing need for compilations of high-energy nuclear data for applications including stockpile stewardship, technology development for inertial confinement fusion and target and source development for upcoming facilities such as the Next Linear Collider. To enhance the utility of this database, we propose periodically performing evaluations of the data and summarizing the results in topical reviews. (author)

Proposal for a High Energy Nuclear Database

International Nuclear Information System (INIS)

Brown, D A; Vogt, R

2005-01-01

The authors propose to develop a high-energy heavy-ion experimental database and make it accessible to the scientific community through an on-line interface. This database will be searchable and cross-indexed with relevant publications, including published detector descriptions. Since this database will be a community resource, it requires the high-energy nuclear physics community's financial and manpower support. This database should eventually contain all published data from Bevalac, AGS and SPS to RHIC and CERN-LHC energies, proton-proton to nucleus-nucleus collisions as well as other relevant systems, and all measured observables. Such a database would have tremendous scientific payoff as it makes systematic studies easier and allows simpler benchmarking of theoretical models to a broad range of old and new experiments. Furthermore, there is a growing need for compilations of high-energy nuclear data for applications including stockpile stewardship, technology development for inertial confinement fusion and target and source development for upcoming facilities such as the Next Linear Collider. To enhance the utility of this database, they propose periodically performing evaluations of the data and summarizing the results in topical reviews

Integrated olfactory receptor and microarray gene expression databases

Directory of Open Access Journals (Sweden)

Crasto Chiquito J

2007-06-01

Full Text Available Abstract Background Gene expression patterns of olfactory receptors (ORs are an important component of the signal encoding mechanism in the olfactory system since they determine the interactions between odorant ligands and sensory neurons. We have developed the Olfactory Receptor Microarray Database (ORMD to house OR gene expression data. ORMD is integrated with the Olfactory Receptor Database (ORDB, which is a key repository of OR gene information. Both databases aim to aid experimental research related to olfaction. Description ORMD is a Web-accessible database that provides a secure data repository for OR microarray experiments. It contains both publicly available and private data; accessing the latter requires authenticated login. The ORMD is designed to allow users to not only deposit gene expression data but also manage their projects/experiments. For example, contributors can choose whether to make their datasets public. For each experiment, users can download the raw data files and view and export the gene expression data. For each OR gene being probed in a microarray experiment, a hyperlink to that gene in ORDB provides access to genomic and proteomic information related to the corresponding olfactory receptor. Individual ORs archived in ORDB are also linked to ORMD, allowing users access to the related microarray gene expression data. Conclusion ORMD serves as a data repository and project management system. It facilitates the study of microarray experiments of gene expression in the olfactory system. In conjunction with ORDB, ORMD integrates gene expression data with the genomic and functional data of ORs, and is thus a useful resource for both olfactory researchers and the public.

The Danish Fetal Medicine Database

Directory of Open Access Journals (Sweden)

Ekelund CK

2016-10-01

Full Text Available Charlotte Kvist Ekelund,1 Tine Iskov Kopp,2 Ann Tabor,1 Olav Bjørn Petersen3 1Department of Obstetrics, Center of Fetal Medicine, Rigshospitalet, University of Copenhagen, Copenhagen, Denmark; 2Registry Support Centre (East – Epidemiology and Biostatistics, Research Centre for Prevention and Health, Glostrup, Denmark; 3Fetal Medicine Unit, Aarhus University Hospital, Aarhus Nord, Denmark Aim: The aim of this study is to set up a database in order to monitor the detection rates and false-positive rates of first-trimester screening for chromosomal abnormalities and prenatal detection rates of fetal malformations in Denmark. Study population: Pregnant women with a first or second trimester ultrasound scan performed at all public hospitals in Denmark are registered in the database. Main variables/descriptive data: Data on maternal characteristics, ultrasonic, and biochemical variables are continuously sent from the fetal medicine units' Astraia databases to the central database via web service. Information about outcome of pregnancy (miscarriage, termination, live birth, or stillbirth is received from the National Patient Register and National Birth Register and linked via the Danish unique personal registration number. Furthermore, results of all pre- and postnatal chromosome analyses are sent to the database. Conclusion: It has been possible to establish a fetal medicine database, which monitors first-trimester screening for chromosomal abnormalities and second-trimester screening for major fetal malformations with the input from already collected data. The database is valuable to assess the performance at a regional level and to compare Danish performance with international results at a national level. Keywords: prenatal screening, nuchal translucency, fetal malformations, chromosomal abnormalities

Databases on safety issues for WWER and RBMK reactors. Users' manual. A publication of the extrabudgetary programme on the safety of WWER and RBMK nuclear power plants

International Nuclear Information System (INIS)

1996-04-01

At the beginning of the IAEA Extrabudgetary Programme on the safety of WWER reactors a great number of findings and recommendations (safety items) were collected as a result of design review and safety review missions of the WWER-440/230 type reactors. On the basis of these findings a technical database containing more than 1300 records was established to support the consolidation of the information obtained and to help in identification of safety issues. After the scope of the WWER extrabudgetary programme was extended similar data sets were prepared for the WWER-440/213, WWER-1000 and RBMK nuclear power plants. This publication describes the structure of the databases on safety issues of WWER and RBMK NPPs, the information sources used in the databases and interrogation capabilities for users to obtain the necessary information. 14 refs, 9 figs, 5 tabs

Using Bibliographic Knowledge for Ranking in Scientific Publication Databases

CERN Document Server

Vesely, Martin; Le Meur, Jean-Yves

2008-01-01

Document ranking for scientific publications involves a variety of specialized resources (e.g. author or citation indexes) that are usually difficult to use within standard general purpose search engines that usually operate on large-scale heterogeneous document collections for which the required specialized resources are not always available for all the documents present in the collections. Integrating such resources into specialized information retrieval engines is therefore important to cope with community-specific user expectations that strongly influence the perception of relevance within the considered community. In this perspective, this paper extends the notion of ranking with various methods exploiting different types of bibliographic knowledge that represent a crucial resource for measuring the relevance of scientific publications. In our work, we experimentally evaluated the adequacy of two such ranking methods (one based on freshness, i.e. the publication date, and the other on a novel index, the ...

The UMIST database for astrochemistry 2006

Science.gov (United States)

Woodall, J.; Agúndez, M.; Markwick-Kemper, A. J.; Millar, T. J.

2007-05-01

Aims:We present a new version of the UMIST Database for Astrochemistry, the fourth such version to be released to the public. The current version contains some 4573 binary gas-phase reactions, an increase of 10% from the previous (1999) version, among 420 species, of which 23 are new to the database. Methods: Major updates have been made to ion-neutral reactions, neutral-neutral reactions, particularly at low temperature, and dissociative recombination reactions. We have included for the first time the interstellar chemistry of fluorine. In addition to the usual database, we have also released a reaction set in which the effects of dipole-enhanced ion-neutral rate coefficients are included. Results: These two reactions sets have been used in a dark cloud model and the results of these models are presented and discussed briefly. The database and associated software are available on the World Wide Web at www.udfa.net. Tables 1, 2, 4 and 9 are only available in electronic form at http://www.aanda.org

Benchmarking database performance for genomic data.

Science.gov (United States)

Khushi, Matloob

2015-06-01

Genomic regions represent features such as gene annotations, transcription factor binding sites and epigenetic modifications. Performing various genomic operations such as identifying overlapping/non-overlapping regions or nearest gene annotations are common research needs. The data can be saved in a database system for easy management, however, there is no comprehensive database built-in algorithm at present to identify overlapping regions. Therefore I have developed a novel region-mapping (RegMap) SQL-based algorithm to perform genomic operations and have benchmarked the performance of different databases. Benchmarking identified that PostgreSQL extracts overlapping regions much faster than MySQL. Insertion and data uploads in PostgreSQL were also better, although general searching capability of both databases was almost equivalent. In addition, using the algorithm pair-wise, overlaps of >1000 datasets of transcription factor binding sites and histone marks, collected from previous publications, were reported and it was found that HNF4G significantly co-locates with cohesin subunit STAG1 (SA1).Inc. © 2015 Wiley Periodicals, Inc.

IEEE Conference Publications in Libraries.

Science.gov (United States)

Johnson, Karl E.

1984-01-01

Conclusions of surveys (63 libraries, OCLC database, University of Rhode Island users) assessing handling of Institute of Electrical and Electronics Engineers (IEEE) conference publications indicate that most libraries fully catalog these publications using LC cataloging, and library patrons frequently require series access to publications. Eight…

Risoe publication activities in 1998

International Nuclear Information System (INIS)