Prof. Dr. Emma Schymanski
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| Faculty or Centre | Luxembourg Centre for Systems Biomedicine | ||||
| Department | Environmental Cheminformatics | ||||
| Postal Address |
Université du Luxembourg 6, avenue du Swing L-4367 Belvaux |
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| Campus Office | BioTech II, 1.18 | ||||
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| Telephone | (+352) 46 66 44 5616 | ||||
Principal Investigator in the Environmental Cheminformatics group (Schymanski Lab)
Last updated on: Thursday, 06 August 2020
2023
Towards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants; ; ; ; ; ; ; ; ;
in TrAC: Trends in Analytical Chemistry (2023), 159
2022
Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data; ;
in Nature Machine Intelligence (2022), 4(12), 1224--1237
Extraction of chemical structures from literature and patent documents using open access chemistry toolkits: a case study with PFAS; ; ; ; ; ; ; ;
in Digital Discovery (2022)
Open Access Repository-Scale Propagated Nearest Neighbor Suspect Spectral Library for Untargeted Metabolomics; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
Report (2022)
One planet: one health. A call to support the initiative on a global science–policy body on chemicals and waste; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Environmental Sciences Europe (2022), 34(1), 21
Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry; ; ; ; ; ; ; ; ; ; ; ;
in Environmental Science Technology Letters (2022), 0(0),
Development and Application of an LC-MS/MS Untargeted Exposomics Method with a Separated Pooled Quality Control Strategy; ; ; ;
in Molecules (2022), 27(8), 2580
patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening; ; ; ; ;
in Journal of Open Source Software (2022), 7(71), 4029
Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches; ; ; ; ; ; ; ;
in Environment International (2022), 158
The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs); ; ; ; ; ; ;
in Environmental Science and Technology (2022)
An algorithm to classify homologous series within compound datasets; ; ;
in Journal of Cheminformatics (2022), 14(85),
Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility; ; ; ; ; ; ; ;
in Environment International (2022), 170
The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Environmental Sciences Europe (2022), 34(1), 104
Paths to Cheminformatics: Q\&A with Norberto Sánchez-Cruz and Emma Schymanski;
in Journal of Cheminformatics (2022), 14(1), 51
Environmental Detective Work: Environmental Cheminformatics and the ExposomePresentation (2022, January 10)
Global Challenges: Opening up Chemistry, Pandemics, and Air Pollutionin ACS Environmental Au (2022), 2(4), 287--289
Studying the Parkinson's disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study; ; ; ; ; ; ; ; ;
in Analytical and Bioanalytical Chemistry (2022)
An archaeal compound as a driver of Parkinson’s disease pathogenesis; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
E-print/Working paper (2022)
Molecular mechanisms defining penetrance of LRRK2-associated Parkinson’s disease; ; ; ; ;
in Medizinische Genetik (2022), 34(2), 103--116
2021
Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Analytical Chemistry (2021), 93(33), 11601--11611
Recent analytical methods for risk assessment of emerging contaminants in ecosystems; ;
in Pollution Assessment for Sustainable Practices in Applied Sciences and Engineering (2021)
patRoon: open source software platform for environmental mass spectrometry based non-target screening; ; ; ;
in Journal of Cheminformatics (2021), 13(1), 1
Discovering Pesticides and their Transformation Products in Luxembourg Waters using Open Cheminformatics Approaches; ; ; ; ; ; ; ;
E-print/Working paper (2021)
Discovering Pesticides, Pharmaceuticals TPs in Luxembourg Waters using Open Cheminformatics Approaches; ; ; ; ; ; ; ;
Scientific Conference (2021, June 24)
Retrospective non-target analysis to support regulatory water monitoring: from masses of interest to recommendations via in silico workflows; ; ; ; ;
in Environmental Sciences Europe (2021), 33(1), 43
ELIXIR and Toxicology: a community in development; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in F1000Research (2021), 10
An annotation database for chemicals of emerging concern in exposome research; ; ; ; ; ; ; ; ; ; ; ;
in Environment International (2021), 152
Emerging Contaminants, Cheminformatics, Mass Spectrometry and the ExposomePresentation (2021, October 26)
Chemical contamination of the sea – (management of the knowns and) Research on the unknownsScientific Conference (2021, October 20)
Harnessing the Exposome, Cheminformatics and Mass Spectrometry for Clinical MetabolomicsScientific Conference (2021, September 14)
Update on NORMAN-SusDat NORMAN-SLE (Suspect List Exchange)Scientific Conference (2021, September 14)
Identifying Exposome Chemicals: Measured Data Metadata, Metabolism and More …Scientific Conference (2021, September 10)
Cheminformatics and Mass Spectrometry meets Clinical MetabolomicsScientific Conference (2021, September 01)
Discovering Contaminants their TPs in Luxembourg Waters using Open Cheminformatics ApproachesPresentation (2021, July 02)
FAIR chemical structures in the Journal of Cheminformatics;
in Journal of Cheminformatics (2021), 13(1), 50
Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag; ; ; ; ;
in Journal of Cheminformatics (2021), 13(1), 19
Occurrence and Distribution of Pharmaceuticals and their Transformation Products in Luxembourgish Surface Waters; ; ; ; ;
E-print/Working paper (2021)
Occurrence and Distribution of Pharmaceuticals and Their Transformation Products in Luxembourgish Surface Waters; ; ; ; ;
in ACS Environmental Au (2021)
LIPAD (LRRK2/Luebeck International Parkinson's Disease) Study Protocol: Deep Phenotyping of an International Genetic Cohort; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Frontiers in Neurology (2021), 12
2020
Evaluation of reverse osmosis drinking water treatment of riverbank filtrate using bioanalytical tools and non-target screening; ; ; ; ; ; ; ;
in Environmental Science: Water Research and Technology (2020), 6(1), 103--116
Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051); ; ;
in Dagstuhl Reports (2020)
The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate!; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Environmental Sciences Europe (2020), 32(1), 1--11
Tracking complex mixtures of chemicals in our changing environment; ;
in Science (2020), 367(6476), 388--392
patRoon: Open Source Software Platform for Environmental Mass Spectrometry Based Non-target Screening; ; ; ;
E-print/Working paper (2020)
Retrospective Non-target Analysis to Support Regulatory Water Monitoring: From Masses of Interest to Recommendations via in silico workflows; ; ; ; ;
in Environmental Sciences Europe (2020)
Studying Charge Migration Fragmentation of Sodiated Precursor Ions in Collision-Induced Dissociation at the Library Scale; ; ; ; ; ;
in Journal of the American Society for Mass Spectrometry (2020)
Mining the NIST Mass Spectral Library Reveals the Extent of Sodium Assisted Inductive Cleavage in Collision-Induced Fragmentation; ; ; ; ; ;
E-print/Working paper (2020)
A European proposal for quality control and quality assurance of tandem mass spectral libraries; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Environmental Sciences Europe (2020), 32(1), 1--19
Update on NORMAN-SLE / SusDat for NORMAN-CWG-NTS Meeting (17 Nov 2020)Scientific Conference (2020, November 17)
Digital Detective Work: Connecting Cheminformatics, Mass Spectrometry and our Environment via Open Data (RSC Open Data for Chemistry)Scientific Conference (2020, November 10)
Data Science and Environmental Cheminformatics (SanDAL Workshop, Uni Lu)Presentation (2020, October 13)
Opponent Talk: Toxicometabolomics and biotransformation product screening in single zebrafish embryosPresentation (2020, September 24)
MetFrag: Annotating "Unknowns" - Exposome Boot Camp 2020 Virtual EditionPresentation (2020, July 24)
Finding Small Molecules (and PFAS) with High Resolution Mass SpectrometryPresentation (2020, May 05)
Digital Detective Work: Connecting Cheminformatics, Mass Spectrometry and our Environment (analytica Conference);
Scientific Conference (2020, October 20)
Virtual Podium Keynote: Compound Identification and Exposomics: DIY Databases?; ; ; ; ;
Presentation (2020, April 10)
Empowering Large Chemical Knowledge Bases for Exposomics: PubChemLite Meets MetFrag; ; ; ; ;
E-print/Working paper (2020)
Environmental Cheminformatics: Case study of Thirdhand Smoke in House Dust; ;
Presentation (2020, January 23)
Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures.; ; ; ; ; ; ;
in Analytical and Bioanalytical Chemistry (2020)
Interactive MS/MS Visualization with the Metabolomics Spectrum Resolver Web Service; ; ; ; ; ; ; ;
E-print/Working paper (2020)
2019
Non-target screening reveals time trends of polar micropollutants in a riverbank filtration system; ; ; ; ; ;
in Environmental Science and Technology (2019), 53(13), 7584-7594
Future water quality monitoring: improving the balance between exposure and toxicity assessments of real-world pollutant mixtures; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Environmental Sciences Europe (2019), 31(1), 12
Let us empower the WFD to prevent risks of chemical pollution in European rivers and lakes; ; ; ; ; ; ; ; ; ; ;
in Environmental Sciences Europe (2019), 31(1), 1-3
Strengthen the European collaborative environmental research to meet European policy goals for achieving a sustainable, non-toxic environment; ; ; ; ; ; ; ; ; ; ;
in Environmental Sciences Europe (2019), 31(1), 1--9
High-resolution mass spectrometry to complement monitoring and track emerging chemicals and pollution trends in European water resources; ; ; ; ; ; ;
in Environmental Sciences Europe (2019), 31(1), 62
Ontology-based metabolomics data integration with quality control; ; ; ; ;
in Bioanalysis (2019), 11(12), 1139-1154
The role of analytical chemistry in exposure science: Focus on the aquatic environment; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Chemosphere (2019), 222
Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag; ; ; ; ; ;
in Analytical and bioanalytical chemistry (2019), 411(19), 4683-4700
ChemInChIformatics: IUPAC's Role in the Environmental Monitoring RevolutionScientific Conference (2019)
Environmental Cheminformatics to Identify Unknown Chemicals and their EffectsScientific Conference (2019)
Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges; ; ; ; ; ; ; ; ; ;
in Environmental Science. Processes and Impacts (2019)
Identifying Small Molecules in Untargeted Exposomics Data: A case study of Thirdhand Smoke; ;
Scientific Conference (2019)
Exploring open cheminformatics approaches for categorizing per-and polyfluoroalkyl substances (PFASs); ; ; ;
in Environmental Science. Processes and Impacts (2019), 21(11), 1835--1851
Establish data infrastructure to compile and exchange environmental screening data on a European scale; ; ; ;
in Environmental Sciences Europe (2019), 31(1), 65
The metaRbolomics Toolbox in Bioconductor and beyond; ; ; ; ; ; ; ; ; ; ;
in Metabolites (2019), 9(10), 200
2018
Exploring the Potential of a Global Emerging Contaminant Early Warning Network through the Use of Retrospective Suspect Screening with High-Resolution Mass Spectrometry.; ; ; ; ; ; ; ; ; ; ; ; ;
in Environmental Science and Technology (2018), 52(9), 5135-5144
Expanding the use of spectral libraries in proteomics.; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
in Journal of proteome research (2018)
Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas.; ; ; ; ; ;
in Metabolites (2018), 8(3),
Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS.; ; ; ; ; ;
in Analytical and bioanalytical chemistry (2018), 410(7), 1931-1941
"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies.; ; ; ; ;
in Journal of cheminformatics (2018), 10(1), 45
Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries; ; ; ; ;
in Metabolites (2018), 9(1 3),
Community Resources Connecting Chemistry and Toxicity Knowledge to Environmental Observations;
Scientific Conference (2018)
2017
Dark Matter in host-microbiome metabolomics: Tackling the unknowns-A review; ;
in Analytica Chimica Acta (2017)
