Emma Schymanski
#68,610
Most Influential Person Now
Researcher, Luxembourg Centre for Systems Biomedicine
Why Is Emma Schymanski Influential?
(Suggest an Edit or Addition)According to Wikipedia, Emma Schymanski is chemist known for her work identifying unknown organic compounds, particularly pollutants, and is an advocate for open science. Education and career Schymanski graduated with a B.Sc. in Chemistry and a B.E. in Environmental Engineering from the University of Western Australia in 2003. While at the University of Western Australia, Schymanski combined chemistry and environmental engineering to study contaminated sites that required assessment and remediation. As an undergraduate, she participated in the 2002 Nobel Laureate conference which brings Nobel laureates and young scientists together; Schymanski and Pia Sappl were the first students from the University of Western Australia to receive this invitation and possibly the first Australians.
Emma Schymanski's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Identifying small molecules via high resolution mass spectrometry: communicating confidence. (2014) (1682)
- MetFrag relaunched: incorporating strategies beyond in silico fragmentation (2016) (555)
- Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis (2015) (423)
- Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go? (2017) (361)
- Mass spectral databases for LC/MS- and GC/MS-based metabolomics: state of the field and future prospects (2016) (358)
- The exposome and health: Where chemistry meets biology (2020) (319)
- Strategies to characterize polar organic contamination in wastewater: exploring the capability of high resolution mass spectrometry. (2014) (311)
- Effect-directed analysis supporting monitoring of aquatic environments--An in-depth overview. (2016) (258)
- Future water quality monitoring--adapting tools to deal with mixtures of pollutants in water resource management. (2015) (238)
- Extended Suspect and Non-Target Strategies to Characterize Emerging Polar Organic Contaminants in Raw Wastewater with LC-HRMS/MS. (2015) (227)
- Tracking complex mixtures of chemicals in our changing environment (2020) (223)
- Metabolite identification: are you sure? And how do your peers gauge your confidence? (2014) (190)
- An ecotoxicological view on neurotoxicity assessment (2018) (126)
- Future water quality monitoring: improving the balance between exposure and toxicity assessments of real-world pollutant mixtures (2019) (124)
- Critical Assessment of Small Molecule Identification 2016: automated methods (2017) (122)
- Dark matter in host-microbiome metabolomics: Tackling the unknowns-A review. (2017) (93)
- Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. (2016) (92)
- How to confirm identified toxicants in effect-directed analysis (2008) (90)
- Biotransformation of benzotriazoles: insights from transformation product identification and compound-specific isotope analysis. (2014) (90)
- Automatic recalibration and processing of tandem mass spectra using formula annotation. (2013) (83)
- Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments (2014) (83)
- Exploring the Potential of a Global Emerging Contaminant Early Warning Network through the Use of Retrospective Suspect Screening with High-Resolution Mass Spectrometry. (2018) (82)
- Prioritizing Unknown Transformation Products from Biologically-Treated Wastewater Using High-Resolution Mass Spectrometry, Multivariate Statistics, and Metabolic Logic. (2015) (80)
- 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 (2019) (75)
- Identification of a phytotoxic photo-transformation product of diclofenac using effect-directed analysis. (2010) (70)
- The role of analytical chemistry in exposure science: Focus on the aquatic environment. (2019) (63)
- Matching structures to mass spectra using fragmentation patterns: are the results as good as they look? (2009) (62)
- Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go? (2016) (62)
- Consensus structure elucidation combining GC/EI-MS, structure generation, and calculated properties. (2012) (60)
- The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis. (2008) (59)
- High-resolution mass spectrometry to complement monitoring and track emerging chemicals and pollution trends in European water resources (2019) (58)
- The metaRbolomics Toolbox in Bioconductor and beyond (2019) (55)
- SPLASH, a hashed identifier for mass spectra (2016) (54)
- patRoon: open source software platform for environmental mass spectrometry based non-target screening (2020) (53)
- Integrated analytical and computer tools for structure elucidation in effect-directed analysis (2009) (52)
- Open Science for Identifying "Known Unknown" Chemicals. (2017) (51)
- “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies (2018) (50)
- Nontarget Screening Reveals Time Trends of Polar Micropollutants in a Riverbank Filtration System (2019) (49)
- Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas (2018) (44)
- Similarity of High-Resolution Tandem Mass Spectrometry Spectra of Structurally Related Micropollutants and Transformation Products (2017) (42)
- Improving Target and Suspect Screening High-Resolution Mass Spectrometry Workflows in Environmental Analysis by Ion Mobility Separation. (2020) (41)
- Expanding the Use of Spectral Libraries in Proteomics. (2018) (39)
- The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate! (2020) (39)
- Retention projection enables accurate calculation of liquid chromatographic retention times across labs and methods. (2015) (38)
- Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag (2020) (38)
- A European proposal for quality control and quality assurance of tandem mass spectral libraries (2020) (38)
- The Critical Assessment of Small Molecule Identification (CASMI): Challenges Solutions (2013) (34)
- Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening. (2021) (34)
- Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties. (2011) (34)
- CASMI: And the Winner is .. (2013) (32)
- Application of preparative capillary gas chromatography (pcGC), automated structure generation and mutagenicity prediction to improve effect-directed analysis of genotoxicants in a contaminated groundwater (2010) (32)
- Small Molecule Identification with MOLGEN and Mass Spectrometry (2013) (32)
- Nontarget Analysis of Environmental Samples Based on Liquid Chromatography Coupled to High Resolution Mass Spectrometry (LC-HRMS) (2016) (22)
- Mathematical Chemistry and Chemoinformatics - Structure Generation, Elucidation and Quantitative Structure-Property Relationships (2013) (22)
- Multicriteria approach to select polyaromatic river mutagen candidates. (2015) (21)
- Integrated biological–chemical approach for the isolation and selection of polyaromatic mutagens in surface waters (2013) (18)
- Universal MS/MS Visualization and Retrieval with the Metabolomics Spectrum Resolver Web Service (2020) (18)
- Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry (2022) (17)
- Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS (2018) (17)
- Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries (2018) (17)
- Evaluation of reverse osmosis drinking water treatment of riverbank filtrate using bioanalytical tools and non-target screening (2020) (16)
- An annotation database for chemicals of emerging concern in exposome research. (2021) (16)
- Exploring the Behaviour of Emerging Contaminants in the Water Cycle using the Capabilities of High Resolution Mass Spectrometry. (2014) (15)
- One planet: one health. A call to support the initiative on a global science–policy body on chemicals and waste (2022) (15)
- Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS. (2014) (15)
- Establish data infrastructure to compile and exchange environmental screening data on a European scale (2019) (13)
- Let us empower the WFD to prevent risks of chemical pollution in European rivers and lakes (2019) (13)
- FAIR chemical structures in the Journal of Cheminformatics (2021) (12)
- Open Access Repository-Scale Propagated Nearest Neighbor Suspect Spectral Library for Untargeted Metabolomics (2022) (11)
- Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs). (2019) (11)
- Statistical approaches for LC-HRMS data to characterize, prioritize, and identify transformation products from water treatment processes (2016) (11)
- Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures (2020) (11)
- Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag (2019) (10)
- Retrospective non-target analysis to support regulatory water monitoring: from masses of interest to recommendations via in silico workflows (2020) (10)
- Strengthen the European collaborative environmental research to meet European policy goals for achieving a sustainable, non-toxic environment (2019) (9)
- Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges. (2019) (9)
- The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs) (2022) (9)
- The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry (2022) (8)
- Ontology-based metabolomics data integration with quality control. (2019) (7)
- Extraction of Chemical Structures from Literature and Patent Documents using Open Access Chemistry Toolkits: A Case Study with PFAS (2022) (6)
- S0 | SUSDAT | Merged NORMAN Suspect List: SusDat (2020) (6)
- S71 | CECSCREEN | HBM4EU CECscreen: Screening List for Chemicals of Emerging Concern Plus Metadata and Predicted Phase 1 Metabolites (2020) (5)
- Occurrence and Distribution of Pharmaceuticals and Their Transformation Products in Luxembourgish Surface Waters (2021) (5)
- FAIR-ifying the Exposome Journal: Templates for Chemical Structures and Transformations (2021) (5)
- Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches. (2021) (5)
- patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening (2022) (3)
- LIPAD (LRRK2/Luebeck International Parkinson's Disease) Study Protocol: Deep Phenotyping of an International Genetic Cohort (2021) (3)
- Historical Exposomics And High Resolution Mass Spectrometry (2021) (3)
- Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051) (2020) (3)
- Mathematical Chemistry and Chemoinformatics (2013) (3)
- S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag (2020) (3)
- Water science must be Open Science (2023) (2)
- AutoSuspect : an R package to Perform Automatic Suspect Screening based on Regulatory Databases (2017) (2)
- Recent analytical methods for risk assessment of emerging contaminants in ecosystems (2021) (2)
- Mining the NIST Mass Spectral Library Reveals the Extent of Sodium Assisted Inductive Cleavage in Collision-Induced Fragmentation (2020) (2)
- Studying Charge Migration Fragmentation of Sodiated Precursor Ions in Collision-Induced Dissociation at the Library Scale. (2020) (2)
- Studying the Parkinson’s disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study (2022) (2)
- Towards a harmonized identification scoring system in LC-HRMS/MS based non-target screening (NTS) of emerging contaminants (2023) (2)
- Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data (2022) (2)
- PubChemLite for Exposomics (2020) (2)
- Enhancing spectral quality in complex environmental matrices: Supporting suspect and non-target screening in zebra mussels with ion mobility. (2022) (1)
- Introducing the 2016 CASMI contest (2017) (1)
- Computational Metabolomics: Identification, Interpretation, Imaging (Dagstuhl Seminar 17491) (2017) (1)
- PubChemLite tier0 and tier1 (2020) (1)
- S73 | METXBIODB | Metabolite Reaction Database from BioTransformer (2020) (1)
- Computer Tools for Structure Elucidation in Effect-Directed Analysis (2011) (1)
- Discovering Pesticides and their Transformation Products in Luxembourg Waters using Open Cheminformatics Approaches (2021) (1)
- Development and Application of an LC-MS/MS Untargeted Exposomics Method with a Separated Pooled Quality Control Strategy (2022) (1)
- Computational Metabolomics (Dagstuhl Seminar 15492) (2015) (1)
- ELIXIR and Toxicology: a community in development (2021) (1)
- Small Molecule Identification with MOLGEN and (2013) (1)
- 5. Molecular structure generation (2013) (1)
- MassBank and RMassBank (2017) (0)
- MetFrag: Annotating "Unknowns" - Exposome Boot Camp 2020 Virtual Edition (2020) (0)
- 8. Molecular structure elucidation (2013) (0)
- RMassBank: The workflow by example (2016) (0)
- Paths to Cheminformatics: Q&A with Norberto Sánchez-Cruz and Emma Schymanski (2022) (0)
- Virtual Podium Keynote: Compound Identification and Exposomics: DIY Databases? (2020) (0)
- MassBank development and future (2020) (0)
- Introduction and outline (2013) (0)
- ELIXIR and Toxicology: a community in development [version 1; peer review: awaiting peer review] (2021) (0)
- Computational Metabolomics : Identification , Interpretation , Imaging (2018) (0)
- A. Lists of molecular descriptors (2013) (0)
- 2. Advanced properties of molecular graphs (2013) (0)
- Molecular mechanisms defining penetrance of LRRK2-associated Parkinson’s disease (2022) (0)
- Defining a Manageable, Dynamic Chemical Space for Exposomics (2021) (0)
- Informatics Approaches supporting UVCB Chemicals in the US-EPA CompTox Chemicals Dashboard (2019) (0)
- B. Substructures for MS classifiers (2013) (0)
- Overview of open resources to support automated structure verification and elucidation (2018) (0)
- Integrating Eawag, LCSB, MetFrag and CompTox Efforts in ENTACT (2019) (0)
- Automated Structure Annotation and Curation for MassBank: Potential and Pitfalls (2018) (0)
- Non-targeted Screening to Improve Substance Identity for UVCBs (2019) (0)
- An algorithm to classify homologous series within compound datasets (2022) (0)
- Erratum: Ontology-based metabolomics data integration with quality control (Bioanalysis (2019) 11:12 (1139-1155) DOI: 10.4155/bio-2018-0303) (2020) (0)
- 9. Case studies of CASE (2013) (0)
- C. Molecular formulas by mass and ion type (2013) (0)
- List of symbols (2013) (0)
- Adding Complex Expert Knowledge into Chemical Database and Transforming Surfactants in Wastewater.ppt (2018) (0)
- 1. Basics of graphs and molecular graphs (2013) (0)
- Global Challenges: Opening up Chemistry, Pandemics, and Air Pollution (2022) (0)
- Metabolite identification: are you sure? And how do your peers gauge your confidence? (2014) (0)
- 7. Quantitative structure–property relationships (2013) (0)
- Discovering Pesticides, Pharmaceuticals & TPs in Luxembourg Waters using Open Cheminformatics Approaches (2021) (0)
- MassBank PubChem Deposition/Annotation Repository (2021) (0)
- 6. Supervised statistical learning (2013) (0)
- Avoiding the Next Silent Spring: Our Chemical Past, Present, and Future (2023) (0)
- ELIXIR and Toxicology: a community in development [version 1; peer review: 1 approved, 1 approved with reservations] (2022) (0)
- Finding Small Molecules (and PFAS) with High Resolution Mass Spectrometry (2020) (0)
- D. Isomers by mass and molecular formula (2013) (0)
- Characterization of Natural and Affected Environments EXPLORING THE POTENTIAL OF A GLOBAL EMERGING CONTAMINANT EARLY WARNING NETWORK THROUGH THE USE OF RETROSPECTIVE SUSPECT SCREENING WITH HIGH-RESOLUTION MASS SPECTROMETRY (2018) (0)
- Environmental Cheminformatics: Case study of Thirdhand Smoke in House Dust (2020) (0)
- Applications of the US EPA’s CompTox Chemicals Dashboard to support structure identification and chemical forensics using mass spectrometry (2019) (0)
- Identifying Exposome Chemicals: Measured Data, Metadata, Metabolism and More … (2021) (0)
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What Schools Are Affiliated With Emma Schymanski?
Emma Schymanski is affiliated with the following schools:
