Search filters

List of works by Emma L. Schymanski

A European proposal for quality control and quality assurance of tandem mass spectral libraries

scientific article published on 13 March 2020

Adding open spectral data to MassBank and PubChem using open source tools to support non-targeted exposomics of mixtures

scientific article published in 2023

An algorithm to classify homologous series within compound datasets

scientific article published on 13 December 2022

An annotation database for chemicals of emerging concern in exposome research

scientific article published in July 2021

An ecotoxicological view on neurotoxicity assessment

scientific article published on 14 December 2018

Annotating Nontargeted LC-HRMS/MS Data with Two Complementary Tandem Mass Spectral Libraries

scientific article published on 23 December 2018

Application of preparative capillary gas chromatography (pcGC), automated structure generation and mutagenicity prediction to improve effect-directed analysis of genotoxicants in a contaminated groundwater

scientific article

Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties

scientific article published on 12 January 2011

Automatic recalibration and processing of tandem mass spectra using formula annotation

scientific article (publication date: 26 December 2012)

Biotransformation of benzotriazoles: insights from transformation product identification and compound-specific isotope analysis

scientific article

CASMI: And the Winner is . .

scientific article (publication date: 24 May 2013)

Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry

scientific article published in 2022

Computational Metabolomics: From Cheminformatics to Machine Learning (Dagstuhl Seminar 20051) ⬇️

proceedings

Computational Metabolomics: Identification, Interpretation, Imaging (Dagstuhl Seminar 17491)

proceedings

Computer Tools for Structure Elucidation in Effect-Directed Analysis

Connecting environmental exposure and neurodegeneration using cheminformatics and high resolution mass spectrometry: potential and challenges

scientific article published on 01 September 2019

Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties

scientific article published in 2012

Correlation between Solution and the Solid State: The pH Dependent Composition in the Ternary System [Co(H2O)6]2+ or [Ni(H2O)6]2+/Piperazine/Phosphate

scientific article published in February 2003

Critical Assessment of Small Molecule Identification 2016: automated methods

scientific article

Dark matter in host-microbiome metabolomics: Tackling the unknowns–A review

scholarly article by B.Y. Loulou Peisl et al published December 2017 in Analytica Chimica Acta

Dataset for "Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS)"

Development and Application of Liquid Chromatographic Retention Time Indices in HRMS-Based Suspect and Nontarget Screening

scientific article published in 2021

Digital Detective Work: Connecting Cheminformatics, Mass Spectrometry and our Environment via Open Data (RSC Open Data for Chemistry)

Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches

scientific article published in 2022

ELIXIR and Toxicology: a community in development

ELIXIR and Toxicology: a community in development

scientific article published on 3 October 2023

Effect-directed analysis supporting monitoring of aquatic environments--An in-depth overview

scientific article

Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag

scientific article published on 08 March 2021

Environmental Cheminformatics: Case study of Thirdhand Smoke in House Dust

Establish data infrastructure to compile and exchange environmental screening data on a European scale

scientific article published on 30 September 2019

Evaluation of reverse osmosis drinking water treatment of riverbank filtrate using bioanalytical tools and non-target screening

scientific article published in January 2020

Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures

scientific article published on 03 June 2020

Expanding the use of spectral libraries in proteomics

Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs)

scientific article published on 02 October 2019

Exploring the Behaviour of Emerging Contaminants in the Water Cycle using the Capabilities of High Resolution Mass Spectrometry

scientific article published on 01 November 2014

Exploring the Potential of a Global Emerging Contaminant Early Warning Network through the Use of Retrospective Suspect Screening with High-Resolution Mass Spectrometry

scientific article published on 13 April 2018

Extended Suspect and Non-Target Strategies to Characterize Emerging Polar Organic Contaminants in Raw Wastewater with LC-HRMS/MS.

scientific article published on 29 September 2015

Extraction of chemical structures from literature and patent documents using open access chemistry toolkits: a case study with PFAS

FAIR chemical structures in the Journal of Cheminformatics

FAIR-ifying the Exposome Journal: Templates for Chemical Structures and Transformations

scientific article

Future water quality monitoring--adapting tools to deal with mixtures of pollutants in water resource management

scientific article published on 31 January 2015

Future water quality monitoring: improving the balance between exposure and toxicity assessments of real-world pollutant mixtures

scientific article published in 2019

Global Challenges: Opening up Chemistry, Pandemics, and Air Pollution

scientific article published on 20 July 2022

High-resolution mass spectrometry to complement monitoring and track emerging chemicals and pollution trends in European water resources

scientific article published on 30 September 2019

Historical exposomics and high resolution mass spectrometry

scientific article published in 2021

Historical exposomics: a manifesto

scientific article published in 2023

How to confirm identified toxicants in effect-directed analysis

scientific article

Identification of a phytotoxic photo-transformation product of diclofenac using effect-directed analysis

scientific article published on 21 January 2010

Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

scientific article published on 18 February 2014

Improving Target and Suspect Screening High-Resolution Mass Spectrometry Workflows in Environmental Analysis by Ion Mobility Separation

scientific article published on 19 November 2020

InChI isotopologue and isotopomer specifications

scientific article published on 14 May 2024

Integrated analytical and computer tools for structure elucidation in effect-directed analysis

article

Integrated analytical and computer tools for toxicant identification in effect-directed analysis ⬇️

PhD thesis from 2011

Integrated biological-chemical approach for the isolation and selection of polyaromatic mutagens in surface waters

scientific article published on 22 September 2013

Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go?

scientific article published on January 2017

Let us empower the WFD to prevent risks of chemical pollution in European rivers and lakes

scientific article published on 7 August 2019

Mass spectral databases for LC/MS- and GC/MS-based metabolomics: State of the field and future prospects

scientific article (publication date: April 2016)

Matching structures to mass spectra using fragmentation patterns: are the results as good as they look?

scientific article published in May 2009

Mathematical Chemistry and Chemoinformatics

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

scientific article (publication date: 29 January 2016)

Metabolite identification: are you sure? And how do your peers gauge your confidence?

article

Mind the Gap: Mapping Mass Spectral Databases in Genome-Scale Metabolic Networks Reveals Poorly Covered Areas

scholarly article by Clément Frainay published in September 2018

Multicriteria approach to select polyaromatic river mutagen candidates

scientific article

Multidimensional library for the improved identification of per- and polyfluoroalkyl substances (PFAS)

scientific article published on 25 January 2025

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

scientific article

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

scientific article published on 15 May 2015

Nontarget Analysis of Environmental Samples Based on Liquid Chromatography Coupled to High Resolution Mass Spectrometry (LC-HRMS)

Nontarget Screening Reveals Time Trends of Polar Micropollutants in a Riverbank Filtration System

scientific article published on 18 June 2019

Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?

scientific article published on 6 September 2017

One planet: one health. A call to support the initiative on a global science-policy body on chemicals and waste

scientific article published in 2022

Ontology-based metabolomics data integration with quality control

scientific article published on 10 June 2019

Open Science for Identifying “Known Unknown” Chemicals

scientific article

Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS.

scientific article published on 30 January 2018

Prioritizing Unknown Transformation Products from Biologically-Treated Wastewater Using High-Resolution Mass Spectrometry, Multivariate Statistics, and Metabolic Logic

scientific article published on 17 November 2015

PubChemLite tier0 and tier1

data set

Recent analytical methods for risk assessment of emerging contaminants in ecosystems

Retention projection enables accurate calculation of liquid chromatographic retention times across labs and methods

scientific article

Retrospective non-target analysis to support regulatory water monitoring: from masses of interest to recommendations via in silico workflows

scientific article published on 4 April 2021

S20 | BISPHENOLS | Bisphenols

record in Zenodo

SPLASH, a hashed identifier for mass spectra ⬇️

scientific article

Similarity of High-Resolution Tandem Mass Spectrometry Spectra of Structurally Related Micropollutants and Transformation Products

scientific article published on 26 September 2017

Small Molecule Identification with MOLGEN and Mass Spectrometry

scientific article published on 28 May 2013

Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS.

scientific article published on 16 August 2014

Statistical Approaches for LC-HRMS Data To Characterize, Prioritize, and Identify Transformation Products from Water Treatment Processes

Strategies to characterize polar organic contamination in wastewater: exploring the capability of high resolution mass spectrometry

scientific article

Strengthen the European collaborative environmental research to meet European policy goals for achieving a sustainable, non-toxic environment

scientific article published on 30 September 2019

Studying Charge Migration Fragmentation of Sodiated Precursor Ions in Collision-Induced Dissociation at the Library Scale

scientific article published on 13 November 2020

Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag

scientific article published on 17 June 2019

Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments

article

Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge

scientific article published on 10 February 2016

Thallium(I) complexes with modified poly(pyrazolyl)borate ligands—metal-ligand coordination and crystal packing

scientific article published in March 2002

The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions

scientific article

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

scientific article published on 20 July 2020

The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

scientific article published on 21 October 2022

The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs)

scientific article published on 9 May 2022

The exposome and health: Where chemistry meets biology

scientific article

The metaRbolomics Toolbox in Bioconductor and beyond

scientific article published on 23 September 2019

The role of analytical chemistry in exposure science: Focus on the aquatic environment

scientific article published on 23 January 2019

The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis

scientific article published on 4 April 2008

Tracking complex mixtures of chemicals in our changing environment

scientific article

patRoon: open source software platform for environmental mass spectrometry based non-target screening

scientific article published on 6 January 2021

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

article published in 2018

Paulina is supported by:

About Paulina

Help