Publications
2021
patRoon: open source software platform for environmental mass spectrometry based non-target screening; ; ; ;
in Journal of Cheminformatics (2021), 13(1), 1
An annotation database for chemicals of emerging concern in exposome research; ; ; ; ; ; ; ; ; ; ; ;
in Environment International (2021), 152
Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag; ; ; ; ;
in Journal of Cheminformatics (2021), 13(1), 19
2020
Evaluation of reverse osmosis drinking water treatment of riverbank filtrate using bioanalytical tools and non-target screening; ; ; ; ; ; ; ;
in Environmental Science: Water Research & 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)
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
Data Science and Environmental Cheminformatics (SanDAL Workshop, Uni Lu)Presentation (2020, October 13)
Digital Detective Work: Connecting Cheminformatics, Mass Spectrometry and our Environment via Open Data (RSC Open Data for Chemistry)Scientific Conference (2020, November 10)
Finding Small Molecules (and PFAS) with High Resolution Mass SpectrometryPresentation (2020, May 05)
MetFrag: Annotating "Unknowns" - Exposome Boot Camp 2020 Virtual EditionPresentation (2020, July 24)
Opponent Talk: Toxicometabolomics and biotransformation product screening in single zebrafish embryosPresentation (2020, September 24)
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 (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
Microbiota alter metabolism and mediate neurodevelopmental toxicity of 17β-estradiol; ; ; ; ; ; ; ; ; ; ; ;
in Scientific Reports (2019), 9(1), 7064
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
Towards a harmonized method for the global reconnaissance of multi-class antimicrobials and other pharmaceuticals in wastewater and receiving surface waters; ; ; ; ; ;
in Environment International (2019), 124
Binding of iodinated contrast media (ICM) and their transformation products with hormone receptors: Are ICM the new EDCs?; ;
in Science of the Total Environment (2019)
Establish data infrastructure to compile and exchange environmental screening data on a European scale; ; ; ;
in Environmental Sciences Europe (2019), 31(1), 65
Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance; ; ; ; ; ; ; ; ;
in Analytical and bioanalytical chemistry (2019), 411(4), 835-851
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 & 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)
