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EPA CompTox Chemistry Dashboard and underpinning software architecture 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  Williams, Antony;  Grulke, Christopher;  Chang, Daniel;  Markey, Kristan;  Edwards, Jeff
收藏  |  浏览/下载：14/0  |  提交时间：2019/05/04
Standardizing a standard? Identification and comparison of chemicals in standard reference materials using non-targeted analysis of organic molecules by high-resolution mass spectrometry 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  Laughlin, Sarah;  Grossman, Jarod;  Newton, Seth;  McEachran, Andrew;  Williams, Antony;  Marcotte, Aurelie;  Ulrich, Elin;  Sobus, Jon
收藏  |  浏览/下载：97/0  |  提交时间：2019/05/04
When just knowing isn't enough: Turning unknowns into quantitative knowns in non-targeted analyses 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  Grossman, Jarod;  Marcotte, Aurelie;  McEachran, Andrew;  Williams, Antony;  Sobus, Jon
收藏  |  浏览/下载：14/0  |  提交时间：2019/05/04
Open chemistry registry and mapping platform based on open source cheminformatics toolkits 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  Tkachenko, Valery;  Slenter, Denise;  Jeliazkova, Nina;  Gaulton, Anna;  Williams, Antony;  Steinbeck, Christoph;  Evelo, Chris;  Willighagen, Egon
收藏  |  浏览/下载：34/0  |  提交时间：2019/05/04
Evaluation of three retention time prediction models: 1) logP, 2) ACD/ChromGenius, and 3) a quantitative structure retention relationship model 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  McEachran, Andrew;  Mansouri, Kamel;  Newton, Seth;  Beverly, Brandiese;  Sobus, Jon;  Williams, Antony
收藏  |  浏览/下载：18/0  |  提交时间：2019/05/04
Benefits of making data from the EPA National Center for Computational Toxicology available for reuse 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  Williams, Antony;  Mansouri, Kamel;  Tkachenko, Valery;  Blinov, Kirill;  Grulke, Christopher
收藏  |  浏览/下载：28/0  |  提交时间：2019/05/04
Using semi-automated curation workflows to collect, organize, and curate the data and models necessary to support the EPA CompTox chemical dashboard 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 253
作者:  Grulke, Christopher;  Thillainadarajah, Indira;  Sayre, Risa;  Mansouri, Kamel;  Williams, Antony;  Richard, Ann
收藏  |  浏览/下载：3/0  |  提交时间：2019/05/04
Structure identification for non-targeted analytical chemistry using the US EPA's CompTox chemistry dashboard 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  McEachran, Andrew;  Grossman, Jarod;  Newton, Seth;  Isaacs, Kristin;  Phillips, Katherine;  Baker, Nancy;  Sobus, Jon;  Grulke, Christopher;  Williams, Antony
收藏  |  浏览/下载：13/0  |  提交时间：2019/05/04
Screening of a large number of trace organic compounds in drinking water using point-of-use filters and suspect screening analysis 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  Newton, Seth;  McMahen, Rebecca;  Sobus, Jon;  Williams, Antony;  McEachran, Andrew;  Strynar, Mark
收藏  |  浏览/下载：16/0  |  提交时间：2019/05/04
Delivering an informational hub for data at the National Center for Computational Toxicology 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 253
作者:  Williams, Antony;  Grulke, Christopher;  Smith, Jennifer;  Mansouri, Kamel;  McEachran, Andrew;  Patlewicz, Grace;  Fitzpatrick, Jeremy;  Richard, Ann;  Edwards, Jeff
收藏  |  浏览/下载：15/0  |  提交时间：2019/05/04
Identifying known unknowns: A comparison between ChemSpider and the US EPA's CompTox Dashboard 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 253
作者:  McEachran, Andrew;  Sobus, Jon;  Williams, Antony
收藏  |  浏览/下载：2/0  |  提交时间：2019/05/04
Open workflow to generate MS-Ready structures and improve non-targeted mass spectrometry 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  McEachran, Andrew;  Mansouri, Kamel;  Grulke, Christopher;  Williams, Antony
收藏  |  浏览/下载：1/0  |  提交时间：2019/05/04
Mass-spectrometry based structure identification of "known-unknowns" using the EPA's CompTox dashboard 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 253
作者:  McEachran, Andrew;  Williams, Antony
收藏  |  浏览/下载：1/0  |  提交时间：2019/05/04
Deep learning methods applied to physicochemical and toxicological endpoints 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  Sattarov, Boris;  Korotcov, Alexandru;  Tkachenko, Valery;  Grulke, Christopher;  Williams, Antony
收藏  |  浏览/下载：15/0  |  提交时间：2019/05/04
Using the US EPA's CompTox Dashboard to support identification and screening of emerging organic contaminants in the environment 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 253
作者:  McEachran, Andrew;  Sobus, Jon;  Newton, Seth;  Strynar, Mark;  Williams, Antony
收藏  |  浏览/下载：2/0  |  提交时间：2019/05/04
Integrating non-targeted analysis research with high-throughput chemical screening programs at the US EPA 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  Sobus, Jon;  Wambaugh, John;  Isaacs, Kristin;  Williams, Antony;  McEachran, Andrew;  Richard, Ann;  Grulke, Christopher;  Ulrich, Elin;  Rager, Julia;  Strynar, Mark;  Newton, Seth
收藏  |  浏览/下载：34/0  |  提交时间：2019/05/04
Using the Structured Product Labeling format to index versatile chemical data 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 253
作者:  Tkachenko, Valery;  Borodina, Yulia;  Williams, Antony
收藏  |  浏览/下载：20/0  |  提交时间：2019/05/04
Real-time prediction of physicochemical and toxicological endpoints using the web-based CompTox Chemistry Dashboard 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 254
作者:  Williams, Antony;  Martin, Todd;  Tkachenko, Valery;  Grulke, Christopher;  Mansouri, Kamel
收藏  |  浏览/下载：12/0  |  提交时间：2019/05/04
EPA CompTox chemistry dashboard: An online resource for environmental chemists 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 253
作者:  Williams, Antony;  Grulke, Christopher;  Smith, Jennifer;  Mansouri, Kamel;  McEachran, Andrew;  Dionisio, Kathie;  Phillips, Katharine;  Patlewicz, Grace;  Fitzpatrick, Jeremy;  Martin, Todd;  Richard, Ann;  Edwards, Jeff
收藏  |  浏览/下载：28/0  |  提交时间：2019/05/04
Evaluating suspect screening and non-targeted analysis approaches using a collaborative research trial at the US EPA 期刊论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 卷号: 253
作者:  Williams, Antony;  McEachran, Andrew;  Ulrich, Elin;  Sobus, Jon;  Richard, Ann;  Grulke, Christopher
收藏  |  浏览/下载：25/0  |  提交时间：2019/05/04