Emma L. Schymanski

Unlocking the Bile Acid Universe: Advanced Workflows and a Multidimensional Library of 280 Unique Species
20260 citationsauthor #12
Shinyscreen: mass spectrometry data inspection and quality checking utility
20250 citationsauthor #7
In Silico Frontiers Shaping the Next Generation of Transformation Product Prediction and Toxicological Assessment
20251 citationsauthor #2
Comprehensive Mass Spectrometry Workflows to Systematically Elucidate Transformation Processes of Organic Micropollutants: A Case Study on the Photodegradation of Four Pharmaceuticals
20257 citationsauthor #5
PubChemLite Plus Collision Cross Section (CCS) Values for Enhanced Interpretation of Nontarget Environmental Data
20258 citationsauthor #13
Leveraging open cheminformatics tools for non-targeted metabolomics analysis of C. elegans: a workflow comparison and application to strains related to xenobiotic metabolism and neurodegeneration
20251 citationsauthor #3
Nontarget and Suspect Screening of Fluorinated Ionic Liquids and PFAS in European Wastewaters Using Supercritical Fluid Chromatography
20257 citationsauthor #10
Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS)
20257 citationsauthor #12
Discovery of Metabolic Cross-Coupling in Phenol-Arylamine Mixtures by Cytochrome P450 via Combined Computational and Experimental Approaches.
20250 citationsauthor #8
Reference library for suspect screening of environmental toxicants using ion mobility spectrometry-mass spectrometry
20252 citationsauthor #9
Reference Library for Suspect Non-targeted Screening of Environmental Toxicants Using Ion Mobility Spectrometry-Mass Spectrometry
20250 citationsauthor #9
Advances and Perspectives in Computer-Assisted Structure Elucidation: A Review
20250 citationsauthor #2
Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry
20251 citationsauthor #6
Updated Guidance for Communicating PFAS Identification Confidence with Ion Mobility Spectrometry.
20257 citationsauthor #6
MassBank: an open and FAIR mass spectral data resource
20253 citationsauthor #10
BioTransformer 4.0 a comprehensive computational tool for small molecule metabolism prediction
20250 citationsauthor #7
Reporting Chemical Data in the Environmental Sciences
20252 citationsauthor #7
Harmonized quality assurance/quality control provisions to assess completeness and robustness of MS1 data preprocessing for LC-HRMS-based suspect screening and non-targeted analysis
202421 citationsauthor #28
InChI isotopologue and isotopomer specifications
20242 citationsauthor #5
fluxTrAM: Integration of tracer-based metabolomics data into atomically resolved genome-scale metabolic networks for metabolic flux analysis
20240 citationsauthor #7
Grouping strategies for assessing and managing persistent and mobile substances
202419 citationsauthor #4
Adopting Mechanistic Molecular Biology Approaches in Exposome Research for Causal Understanding
202418 citationsauthor #5
Beyond target chemicals: updating the NORMAN prioritisation scheme to support the EU chemicals strategy with semi-quantitative suspect/non-target screening data
202416 citationsauthor #4
Can Small Molecules Provide Clues on Disease Progression in Cerebrospinal Fluid from Mild Cognitive Impairment and Alzheimer’s Disease Patients?
202410 citationsauthor #8
Comprehensive characterization of European house dust contaminants: Concentrations and profiles, geographical variability, and implications for chemical regulation and health risk.
202410 citationsauthor #39
Should Transformation Products Change the Way We Manage Chemicals?
202454 citationsauthor #9
Exploring environmental modifiers of LRRK2-associated Parkinson's disease penetrance: An exposomics and metagenomics pilot study on household dust.
20241 citationsauthor #16
Revealing Chemical Trends: Insights from Data-Driven Visualization and Patent Analysis in Exposomics Research
20243 citationsauthor #2
CLN3 deficiency leads to neurological and metabolic perturbations during early development
202312 citationsauthor #17
Non-target screening of surface water samples to identify exposome-related pollutants: a case study from Luxembourg
20239 citationsauthor #4
ShinyTPs: Curating Transformation Products from Text Mining Results
20236 citationsauthor #7
Water science must be Open Science
20238 citationsauthor #1
Adding open spectral data to MassBank and PubChem using open source tools to support non-targeted exposomics of mixtures
202316 citationsauthor #8
Dopamine-iron homeostasis interaction rescues mitochondrial fitness in Parkinson’s disease
20239 citationsauthor #12
Towards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants
202362 citationsauthor #7
Per- and Polyfluoroalkyl Substances (PFAS) in PubChem: 7 Million and Growing
2023203 citationsauthor #1
Historical Exposomics: A Manifesto
20230 citationsauthor #6
Avoiding the Next Silent Spring: Our Chemical Past, Present, and Future
202335 citationsauthor #3
Open access repository-scale propagated nearest neighbor suspect spectral library for untargeted metabolomics
202361 citationsauthor #25
NORMAN guidance on suspect and non-target screening in environmental monitoring
2023159 citationsauthor #2
High-throughput Saccharomyces cerevisiae cultivation method for credentialing-based untargeted metabolomics
20233 citationsauthor #3
The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)
202254 citationsauthor #8
Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data
202228 citationsauthor #2
Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility.
202211 citationsauthor #3
Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry
2022193 citationsauthor #10
The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry
2022106 citationsauthor #97
Studying the Parkinson’s disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study
202229 citationsauthor #10
Global Challenges: Opening up Chemistry, Pandemics, and Air Pollution
20220 citationsauthor #1
Extraction of Chemical Structures from Literature and Patent Documents using Open Access Chemistry Toolkits: A Case Study with PFAS
202219 citationsauthor #8
One planet: one health. A call to support the initiative on a global science–policy body on chemicals and waste
202269 citationsauthor #34
Molecular mechanisms defining penetrance of LRRK2-associated Parkinson’s disease
20229 citationsauthor #2
An algorithm to classify homologous series within compound datasets
20225 citationsauthor #4
Extraction of Chemical Structures from Literature 1 and Patent Documents using Open Access 2 Chemistry Toolkits: A Case Study with PFAS
20220 citationsauthor #8
Development and Application of an LC-MS/MS Untargeted Exposomics Method with a Separated Pooled Quality Control Strategy
20229 citationsauthor #4
Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski
20220 citationsauthor #2
Discovering Pesticides, Pharmaceuticals & TPs in Luxembourg Waters using Open Cheminformatics Approaches
20210 citationsauthor #9
Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening.
2021114 citationsauthor #3
Discovering Pesticides and their Transformation Products in Luxembourg Waters using Open Cheminformatics Approaches
20212 citationsauthor #9
ELIXIR and Toxicology: a community in development [version 1; peer review: awaiting peer review]
20210 citationsauthor #3
Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches.
202127 citationsauthor #9
Historical Exposomics And High Resolution Mass Spectrometry
202114 citationsauthor #3
Occurrence and Distribution of Pharmaceuticals and Their Transformation Products in Luxembourgish Surface Waters
202116 citationsauthor #6
Defining a Manageable, Dynamic Chemical Space for Exposomics
20210 citationsauthor #1
FAIR-ifying the Exposome Journal: Templates for Chemical Structures and Transformations
202117 citationsauthor #1
Recent analytical methods for risk assessment of emerging contaminants in ecosystems
20214 citationsauthor #2
Identifying Exposome Chemicals: Measured Data, Metadata, Metabolism and More …
20210 citationsauthor #1
MassBank PubChem Deposition/Annotation Repository
20210 citationsauthor #1
FAIR chemical structures in the Journal of Cheminformatics
202128 citationsauthor #1
An annotation database for chemicals of emerging concern in exposome research.
202153 citationsauthor #11
ELIXIR and Toxicology: a community in development
20215 citationsauthor #3
LIPAD (LRRK2/Luebeck International Parkinson's Disease) Study Protocol: Deep Phenotyping of an International Genetic Cohort
20217 citationsauthor #17
Mining the NIST Mass Spectral Library Reveals the Extent of Sodium Assisted Inductive Cleavage in Collision-Induced Fragmentation
20202 citationsauthor #5
Environmental Cheminformatics: Case study of Thirdhand Smoke in House Dust
20200 citationsauthor #1
The exposome and health: Where chemistry meets biology
2020747 citationsauthor #2
patRoon: open source software platform for environmental mass spectrometry based non-target screening
2020143 citationsauthor #5
S71 | CECSCREEN | HBM4EU CECscreen: Screening List for Chemicals of Emerging Concern Plus Metadata and Predicted Phase 1 Metabolites
20206 citationsauthor #11
S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag
20205 citationsauthor #2
Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures
202020 citationsauthor #7
The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate!
202075 citationsauthor #57
A European proposal for quality control and quality assurance of tandem mass spectral libraries
202065 citationsauthor #15
Virtual Podium Keynote: Compound Identification and Exposomics: DIY Databases?
20200 citationsauthor #1
S73 | METXBIODB | Metabolite Reaction Database from BioTransformer
20201 citationsauthor #2
Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051)
20203 citationsauthor #3
Retrospective non-target analysis to support regulatory water monitoring: from masses of interest to recommendations via in silico workflows
202032 citationsauthor #6
Universal MS/MS Visualization and Retrieval with the Metabolomics Spectrum Resolver Web Service
202043 citationsauthor #4
MassBank development and future
20200 citationsauthor #1
Finding Small Molecules (and PFAS) with High Resolution Mass Spectrometry
20200 citationsauthor #1
Studying Charge Migration Fragmentation of Sodiated Precursor Ions in Collision-Induced Dissociation at the Library Scale.
20205 citationsauthor #5
PubChemLite for Exposomics
20205 citationsauthor #2
Improving Target and Suspect Screening High-Resolution Mass Spectrometry Workflows in Environmental Analysis by Ion Mobility Separation.
202096 citationsauthor #3
S0 | SUSDAT | Merged NORMAN Suspect List: SusDat
202012 citationsauthor #3
PubChemLite tier0 and tier1
20202 citationsauthor #2
Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag
202088 citationsauthor #1
Evaluation of reverse osmosis drinking water treatment of riverbank filtrate using bioanalytical tools and non-target screening
202028 citationsauthor #3
MetFrag: Annotating "Unknowns" - Exposome Boot Camp 2020 Virtual Edition
20200 citationsauthor #1
Tracking complex mixtures of chemicals in our changing environment
2020543 citationsauthor #3
Nontarget Screening Reveals Time Trends of Polar Micropollutants in a Riverbank Filtration System
201986 citationsauthor #3
Strengthen the European collaborative environmental research to meet European policy goals for achieving a sustainable, non-toxic environment
201913 citationsauthor #25
Applications of the US EPA’s CompTox Chemicals Dashboard to support structure identification and chemical forensics using mass spectrometry
20190 citationsauthor #4
NORMAN digital sample freezing platform: A European virtual platform to exchange liquid chromatography high resolution-mass spectrometry data and screen suspects in “digitally frozen” environmental samples
2019109 citationsauthor #4

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