Literature DB >> 28475325

Open Science for Identifying "Known Unknown" Chemicals.

Emma L Schymanski1, Antony J Williams2.   

Abstract

Year:  2017        PMID: 28475325      PMCID: PMC6260822          DOI: 10.1021/acs.est.7b01908

Source DB:  PubMed          Journal:  Environ Sci Technol        ISSN: 0013-936X            Impact factor:   9.028


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  5 in total

Review 1.  Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis.

Authors:  Emma L Schymanski; Heinz P Singer; Jaroslav Slobodnik; Ildiko M Ipolyi; Peter Oswald; Martin Krauss; Tobias Schulze; Peter Haglund; Thomas Letzel; Sylvia Grosse; Nikolaos S Thomaidis; Anna Bletsou; Christian Zwiener; María Ibáñez; Tania Portolés; Ronald de Boer; Malcolm J Reid; Matthias Onghena; Uwe Kunkel; Wolfgang Schulz; Amélie Guillon; Naïke Noyon; Gaëla Leroy; Philippe Bados; Sara Bogialli; Draženka Stipaničev; Pawel Rostkowski; Juliane Hollender
Journal:  Anal Bioanal Chem       Date:  2015-05-15       Impact factor: 4.142

2.  Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard.

Authors:  Andrew D McEachran; Jon R Sobus; Antony J Williams
Journal:  Anal Bioanal Chem       Date:  2016-12-16       Impact factor: 4.142

3.  Identifying small molecules via high resolution mass spectrometry: communicating confidence.

Authors:  Emma L Schymanski; Junho Jeon; Rebekka Gulde; Kathrin Fenner; Matthias Ruff; Heinz P Singer; Juliane Hollender
Journal:  Environ Sci Technol       Date:  2014-01-29       Impact factor: 9.028

4.  Additional synthesis on thiophene-containing trisubstituted methanes (TRSMs) as inhibitors of M. tuberculosis and 3D-QSAR studies.

Authors:  P Singh; T Saha; P Mishra; M K Parai; S Ireddy; S Lavanya Kumar M; S Krishna; S K Kumar; V Chaturvedi; S Sinha; M I Siddiqi; G Panda
Journal:  SAR QSAR Environ Res       Date:  2016-11       Impact factor: 3.000

5.  Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking.

Authors:  Mingxun Wang; Jeremy J Carver; Vanessa V Phelan; Laura M Sanchez; Neha Garg; Yao Peng; Don Duy Nguyen; Jeramie Watrous; Clifford A Kapono; Tal Luzzatto-Knaan; Carla Porto; Amina Bouslimani; Alexey V Melnik; Michael J Meehan; Wei-Ting Liu; Max Crüsemann; Paul D Boudreau; Eduardo Esquenazi; Mario Sandoval-Calderón; Roland D Kersten; Laura A Pace; Robert A Quinn; Katherine R Duncan; Cheng-Chih Hsu; Dimitrios J Floros; Ronnie G Gavilan; Karin Kleigrewe; Trent Northen; Rachel J Dutton; Delphine Parrot; Erin E Carlson; Bertrand Aigle; Charlotte F Michelsen; Lars Jelsbak; Christian Sohlenkamp; Pavel Pevzner; Anna Edlund; Jeffrey McLean; Jörn Piel; Brian T Murphy; Lena Gerwick; Chih-Chuang Liaw; Yu-Liang Yang; Hans-Ulrich Humpf; Maria Maansson; Robert A Keyzers; Amy C Sims; Andrew R Johnson; Ashley M Sidebottom; Brian E Sedio; Andreas Klitgaard; Charles B Larson; Cristopher A Boya P; Daniel Torres-Mendoza; David J Gonzalez; Denise B Silva; Lucas M Marques; Daniel P Demarque; Egle Pociute; Ellis C O'Neill; Enora Briand; Eric J N Helfrich; Eve A Granatosky; Evgenia Glukhov; Florian Ryffel; Hailey Houson; Hosein Mohimani; Jenan J Kharbush; Yi Zeng; Julia A Vorholt; Kenji L Kurita; Pep Charusanti; Kerry L McPhail; Kristian Fog Nielsen; Lisa Vuong; Maryam Elfeki; Matthew F Traxler; Niclas Engene; Nobuhiro Koyama; Oliver B Vining; Ralph Baric; Ricardo R Silva; Samantha J Mascuch; Sophie Tomasi; Stefan Jenkins; Venkat Macherla; Thomas Hoffman; Vinayak Agarwal; Philip G Williams; Jingqui Dai; Ram Neupane; Joshua Gurr; Andrés M C Rodríguez; Anne Lamsa; Chen Zhang; Kathleen Dorrestein; Brendan M Duggan; Jehad Almaliti; Pierre-Marie Allard; Prasad Phapale; Louis-Felix Nothias; Theodore Alexandrov; Marc Litaudon; Jean-Luc Wolfender; Jennifer E Kyle; Thomas O Metz; Tyler Peryea; Dac-Trung Nguyen; Danielle VanLeer; Paul Shinn; Ajit Jadhav; Rolf Müller; Katrina M Waters; Wenyuan Shi; Xueting Liu; Lixin Zhang; Rob Knight; Paul R Jensen; Bernhard O Palsson; Kit Pogliano; Roger G Linington; Marcelino Gutiérrez; Norberto P Lopes; William H Gerwick; Bradley S Moore; Pieter C Dorrestein; Nuno Bandeira
Journal:  Nat Biotechnol       Date:  2016-08-09       Impact factor: 54.908

  5 in total
  12 in total

1.  Quantitative non-targeted analysis: Bridging the gap between contaminant discovery and risk characterization.

Authors:  James P McCord; Louis C Groff; Jon R Sobus
Journal:  Environ Int       Date:  2021-12-02       Impact factor: 9.621

2.  Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard.

Authors:  Charles N Lowe; Antony J Williams
Journal:  J Chem Inf Model       Date:  2021-01-22       Impact factor: 4.956

3.  Influence of Extraction Solvent on Nontargeted Metabolomics Analysis of Enrichment Reactor Cultures Performing Enhanced Biological Phosphorus Removal (EBPR).

Authors:  Nay Min Min Thaw Saw; Pipob Suwanchaikasem; Rogelio Zuniga-Montanez; Guanglei Qiu; Ezequiel M Marzinelli; Stefan Wuertz; Rohan B H Williams
Journal:  Metabolites       Date:  2021-04-26

4.  Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches.

Authors:  Jessy Krier; Randolph R Singh; Todor Kondić; Adelene Lai; Philippe Diderich; Jian Zhang; Paul A Thiessen; Evan E Bolton; Emma L Schymanski
Journal:  Environ Int       Date:  2021-09-21       Impact factor: 9.621

5.  The CompTox Chemistry Dashboard: a community data resource for environmental chemistry.

Authors:  Antony J Williams; Christopher M Grulke; Jeff Edwards; Andrew D McEachran; Kamel Mansouri; Nancy C Baker; Grace Patlewicz; Imran Shah; John F Wambaugh; Richard S Judson; Ann M Richard
Journal:  J Cheminform       Date:  2017-11-28       Impact factor: 5.514

6.  Open, High-Resolution EI+ Spectral Library of Anthropogenic Compounds.

Authors:  Elliott J Price; Jirí Palát; Katerina Coufaliková; Petr Kukučka; Garry Codling; Chiara Maria Vitale; Štěpán Koudelka; Jana Klánová
Journal:  Front Public Health       Date:  2021-03-09

7.  "MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies.

Authors:  Andrew D McEachran; Kamel Mansouri; Chris Grulke; Emma L Schymanski; Christoph Ruttkies; Antony J Williams
Journal:  J Cheminform       Date:  2018-08-30       Impact factor: 5.514

8.  Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas.

Authors:  Clément Frainay; Emma L Schymanski; Steffen Neumann; Benjamin Merlet; Reza M Salek; Fabien Jourdan; Oscar Yanes
Journal:  Metabolites       Date:  2018-09-15

9.  Towards a holistic and solution-oriented monitoring of chemical status of European water bodies: how to support the EU strategy for a non-toxic environment?

Authors:  Werner Brack; Beate I Escher; Erik Müller; Mechthild Schmitt-Jansen; Tobias Schulze; Jaroslav Slobodnik; Henner Hollert
Journal:  Environ Sci Eur       Date:  2018-09-04       Impact factor: 5.893

10.  Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns.

Authors:  Andrew D McEachran; Ilya Balabin; Tommy Cathey; Thomas R Transue; Hussein Al-Ghoul; Chris Grulke; Jon R Sobus; Antony J Williams
Journal:  Sci Data       Date:  2019-08-02       Impact factor: 6.444

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