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

Andrew D. McEachran, Kamel Mansouri, Chris Grulke, Emma L. Schymanski, Christoph Ruttkies, Antony J. Williams
2018 Journal of Cheminformatics  
Chemical database searching has become a fixture in many non-targeted identification workflows based on highresolution mass spectrometry (HRMS).  ...  This article describes the workflow for the generation and linking of ~ 700,000 MS-Ready structures (derived from ~ 760,000 original structures) as well as download, search and export capabilities to serve  ...  Abbreviations HRMS: high-resolution mass spectrometry; DSSTox: distributed structure- searchable toxicity; ENTACT : EPA's non-targeted analysis collaborative trial; QSAR: quantitative structure activity  ... 
doi:10.1186/s13321-018-0299-2 pmid:30167882 fatcat:q3suhmgl2zbt5e4oryvwb4u6ku

Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance

Jon R. Sobus, Jarod N. Grossman, Alex Chao, Randolph Singh, Antony J. Williams, Christopher M. Grulke, Ann M. Richard, Seth R. Newton, Andrew D. McEachran, Elin M. Ulrich
2019 Analytical and Bioanalytical Chemistry  
As a participant in the trial, we first performed blinded NTA on each mixture using liquid chromatography (LC) coupled with high-resolution mass spectrometry (HRMS).  ...  Non-targeted analysis (NTA) methods are increasingly used to discover contaminants of emerging concern (CECs), but the extent to which these methods can support exposure and health studies remains to be  ...  for his role in developing and implementing MS-Ready processing algorithms; Risa Sayre for her assistance in comparing spiked substances against compounds in Agilent reference libraries;  ... 
doi:10.1007/s00216-018-1526-4 pmid:30612177 pmcid:PMC6469933 fatcat:ldzcsawbindhff4b7ndu62neri

An annotation database for chemicals of emerging concern in exposome research

Jeroen Meijer, Marja Lamoree, Timo Hamers, Jean-Philippe Antignac, Sébastien Hutinet, Laurent Debrauwer, Adrian Covaci, Carolin Huber, Martin Krauss, Douglas I. Walker, Emma L. Schymanski, Roel Vermeulen (+1 others)
2021 Environment International  
Chromatographic techniques coupled with high-resolution mass spectrometry (HRMS) can be used for non-targeted screening and detection of CECs, by using comprehensive annotation databases.  ...  Subsequently, the list was curated by standardization of structures to create "MS-ready" and "QSAR-ready" SMILES, as well as calculation of exact masses (monoisotopic and adducts) and molecular formulas  ...  ELS acknowledges funding support from the Luxembourg National Research Fund (FNR) for project A18/BM/12341006.  ... 
doi:10.1016/j.envint.2021.106511 pmid:33773387 fatcat:m3r3o55qn5eynowxv2zos44uru

High resolution mass spectrometry-based non-target screening can support regulatory environmental monitoring and chemicals management

Juliane Hollender, Bert van Bavel, Valeria Dulio, Eivind Farmen, Klaus Furtmann, Jan Koschorreck, Uwe Kunkel, Martin Krauss, John Munthe, Martin Schlabach, Jaroslav Slobodnik, Gerard Stroomberg (+4 others)
2019 Environmental Sciences Europe  
Non-target screening (NTS) including suspect screening with high resolution mass spectrometry has already shown its feasibility in detecting and identifying emerging contaminants, which subsequently triggered  ...  In particular, in order to facilitate compound identification it is recommended that the relevant information for interpretation of mass spectra, as well as about the compounds usage and production tonnages  ...  discussion and Jennifer Schollée for fruitful discussions and English corrections.  ... 
doi:10.1186/s12302-019-0225-x fatcat:eexsuvkhirg2hc4ohzdb4b6idi

In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples

Alex Chao, Hussein Al-Ghoul, Andrew D. McEachran, Ilya Balabin, Tom Transue, Tommy Cathey, Jarod N. Grossman, Randolph R. Singh, Elin M. Ulrich, Antony J. Williams, Jon R. Sobus
2020 Analytical and Bioanalytical Chemistry  
High-resolution mass spectrometry (HRMS) enables rapid chemical annotation via accurate mass measurements and matching of experimentally derived spectra with reference spectra.  ...  Experimental spectra from EPA's Non-Targeted Analysis Collaborative Trial (ENTACT) mixtures (n = 10) were then used to evaluate the performance of the in silico spectra.  ...  Acknowledgments The authors thank James McCord and Ariel Wallace for their thoughtful reviews of this manuscript.  ... 
doi:10.1007/s00216-019-02351-7 pmid:31965249 fatcat:s4e3mz6u4rgt7csaaxhygkqw6q

Suspect and non-targeted screening of chemicals of emerging concern for human biomonitoring, environmental health studies and support to risk assessment: From promises to challenges and harmonisation issues

Mariane Pourchet, Laurent Debrauwer, Jana Klanova, Elliott J. Price, Adrian Covaci, Noelia Caballero-Casero, Herbert Oberacher, Marja Lamoree, Annelaure Damont, François Fenaille, Jelle Vlaanderen, Jeroen Meijer (+5 others)
2020 Environment International  
Large-scale suspect and non-targeted screening approaches based on high-resolution mass spectrometry (HRMS) are today available for chemical profiling and holistic characterisation of biological samples  ...  Such markers are of interest for biomonitoring, environmental health studies and support to risk assessment.  ...  Loire, France for its co-funding of the M.P.  ... 
doi:10.1016/j.envint.2020.105545 pmid:32361063 fatcat:g6qghjoqvjgr7hmgeoot7fxzhu

Examining NTA performance and potential using fortified and reference house dust as part of EPA's Non-Targeted Analysis Collaborative Trial (ENTACT)

Seth R. Newton, Jon R. Sobus, Elin M. Ulrich, Randolph R. Singh, Alex Chao, James McCord, Sarah Laughlin-Toth, Mark Strynar
2020 Analytical and Bioanalytical Chemistry  
Non-targeted analysis (NTA) methods are being increasingly used to aid in the identification of unknown compounds in the environment, a problem that has challenged environmental chemists for decades.  ...  Varying the spiked amount and identifying reported compounds at known concentrations allowed an estimation of the lower limits of identification (LOIs) for NTA, analogous to limits of detection in targeted  ...  Acknowledgments The authors would like to acknowledge John Wambaugh for providing pharmacokinetic modeled data.  ... 
doi:10.1007/s00216-020-02658-w pmid:32335688 fatcat:pcnexsyvnvcu7dhm6w2xwpo4gm

A complex matrix characterization approach, applied to cigarette smoke, that integrates multiple analytical methods and compound identification strategies for non‐targeted liquid chromatography with high‐resolution mass spectrometry

Daniel Arndt, Christian Wachsmuth, Christoph Buchholz, Mark Bentley
2019 Rapid Communications in Mass Spectrometry  
In the absence of reference MS2 spectra, in silico MS2 spectra prediction gave a good indication for compound class and was used as an additional confirmatory tool for our integrated non-targeted screening  ...  accurate mass spectrometry (LC/HRAM-MS) platform for the analysis of 3R4F-derived smoke.  ...  | INTRODUCTION High-resolution accurate mass spectrometry (HRAM-MS)-based nontargeted screening (NTS) is a key methodology for characterizing the chemical composition of complex matrices. 1 One major  ... 
doi:10.1002/rcm.8571 pmid:31479554 pmcid:PMC7050541 fatcat:vgzlp7wdmvbmvcny6mjhg6k5hu

The strength in numbers: comprehensive characterization of house dust using complementary mass spectrometric techniques

Pawel Rostkowski, Peter Haglund, Reza Aalizadeh, Nikiforos Alygizakis, Nikolaos Thomaidis, Joaquin Beltran Arandes, Pernilla Bohlin Nizzetto, Petra Booij, Hélène Budzinski, Pamela Brunswick, Adrian Covaci, Christine Gallampois (+15 others)
2019 Analytical and Bioanalytical Chemistry  
An even a smaller share (5%) of the total number of compounds were detected using both liquid chromatography-mass spectrometry (LC-MS) and gas chromatographymass spectrometry (GC-MS).  ...  However, a relatively small share (37%) of all compounds were reported by more than one participant, which shows that there is plenty of room for improvement in the field of suspect and nontarget screening  ...  Acknowledgments The NORMAN network is thanked for acting as the supporting organization of the study and the research group of Prof.  ... 
doi:10.1007/s00216-019-01615-6 fatcat:vdjydit7sfaqrew5ooyprk62ia

Connecting Environmental Exposure and Neurodegeneration using Cheminformatics and High Resolution Mass Spectrometry: Potential and Challenges

Emma Schymanski, Nancy Baker, Antony John Williams, Randolph Singh, Jean-Pierre Trezzi, Paul Wilmes, Pierre Luc Kolber, Rejko Krüger, Nicole Paczia, Carole Linster, Rudi Balling
2019 Environmental Science: Processes & Impacts  
Environmental signicance Non-target high resolution mass spectrometry has attracted immense interest regarding the potential for increased characterisation of chemicals and exposures in environmental  ...  Rapid developments in analytical and data technologies, such as non-target high resolution mass spectrometry (NT-HR-MS), have opened up new possibilities to accomplish this, inconceivable 20 years ago.  ... 
doi:10.1039/c9em00068b pmid:31305828 fatcat:5aoyri2z6ba5xiqrcn6ijcp4tq

Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA

Jon R. Sobus, John F. Wambaugh, Kristin K. Isaacs, Antony J. Williams, Andrew D. McEachran, Ann M. Richard, Christopher M. Grulke, Elin M. Ulrich, Julia E. Rager, Mark J. Strynar, Seth R. Newton
2017 Journal of Exposure Science and Environmental Epidemiology  
Traditional public health research tools, including in vivo studies and targeted analytical chemistry methods, have been unable to meet the needs of screening programs designed to evaluate chemical safety  ...  One group of tools, known as "non-targeted analysis" (NTA) methods, allows the rapid characterization of thousands of never-before-studied compounds in a wide variety of environmental, residential, and  ...  It has been subjected to Agency administrative review and approved for publication.  ... 
doi:10.1038/s41370-017-0012-y pmid:29288256 fatcat:e7g75at5hbelldbaobklf6vqxu

The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let's cooperate!

Valeria Dulio, Jan Koschorreck, Bert van Bavel, Paul van den Brink, Juliane Hollender, John Munthe, Martin Schlabach, Reza Aalizadeh, Marlene Agerstrand, Lutz Ahrens, Ian Allan, Nikiforos Alygizakis (+56 others)
2020 Environmental Sciences Europe  
The Partnership for Chemicals Risk Assessment (PARC) is currently under development as a joint research and innovation programme to strengthen the scientific basis for chemical risk assessment in the EU  ...  managers together with scientists to accelerate method development and the production of necessary data and knowledge, and to facilitate the transition to next-generation evidence-based risk assessment, a non-toxic  ...  Keywords: NORMAN network, Suspect screening, Non-target screening, Contaminants of emerging concern, Environmental monitoring, High-resolution mass spectrometry, Effect-based methods, Chemical risk assessment  ... 
doi:10.1186/s12302-020-00375-w fatcat:dbt4llgei5hbrbqxdflkaer3oa

Revisiting Five Years of CASMI Contests with EPA Identification Tools

Andrew D. McEachran, Alex Chao, Hussein Al-Ghoul, Charles Lowe, Christopher Grulke, Jon R. Sobus, Antony J. Williams
2020 Metabolites  
Software applications for high resolution mass spectrometry (HRMS)-based non-targeted analysis (NTA) continue to enhance chemical identification capabilities.  ...  Five CASMI contests have resulted in recommendations, publications, and invaluable datasets for practitioners of HRMS-based screening studies.  ...  Acknowledgments: The authors would like to thank Kamel Mansouri for generating MS-Ready structures for the Dashboard and for his continued support of the MS-Ready structure workflow.  ... 
doi:10.3390/metabo10060260 pmid:32585902 pmcid:PMC7345619 fatcat:5tnmkbjaz5elpix6tbf2tjc54a

Monday posters

2008 Journal of the American Society for Mass Spectrometry  
Ready for Bioanalytical Analysis?  ...  Ambrose; Nat'l Research Council, Saskatoon, Canada MP 260 Utilizing High Resolution Accurate Mass Spectrometry for Metabolite Identification of Small Interfering RNA Duplexes; Yan Zou; Philip Tiller  ... 
doi:10.1016/j.jasms.2008.04.010 fatcat:mdia7rlmgjehvdqay7boukgxuq

Identification of LC-HRMS nontarget signals in groundwater after source related prioritization

Karin Kiefer, Letian Du, Heinz Singer, Juliane Hollender
2021 Water Research  
Therefore, we aimed to investigate Swiss groundwater more comprehensively using liquid chromatography high-resolution tandem mass spectrometry (LC-HRMS/MS).  ...  Additionally, suspect screening was performed for 1162 compounds with predicted high groundwater mobility from primarily urban sources.  ...  Suspects: The suspect list comprised 1162 MS-ready structures, all with heteroatoms and exact masses > 100, and was compiled from Schulze et al. (2019) , KEMI Market List ( Fischer, 2017 ), UBAPMT ( Arp  ... 
doi:10.1016/j.watres.2021.116994 pmid:33773453 fatcat:vp6tvnwt4ja35imuhhtv2vqfh4
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