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

Suspect screening and non-targeted analysis of drinking water using point-of-use filters

(2018) Seth R. Newton et al.   ENVIRONMENTAL POLLUTION

Suspect Screening Analysis of Chemicals in Consumer Products

(2018) Katherine A. Phillips et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A comparison of three liquid chromatography (LC) retention time prediction models

(2018) Andrew D. McEachran et al.   TALANTA

The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products

(2018) Kathie L. Dionisio et al.   Scientific Data

Open Science for Identifying “Known Unknown” Chemicals

(2017) Emma L. Schymanski et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Novel Polyfluorinated Compounds Identified Using High Resolution Mass Spectrometry Downstream of Manufacturing Facilities near Decatur, Alabama

(2017) Seth Newton et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

(2017) Juliane Hollender et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA

(2017) Jon R. Sobus et al.   Journal of Exposure Science and Environmental Epidemiology

The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

(2017) Antony J. Williams et al.   Journal of Cheminformatics

Critical Assessment of Small Molecule Identification 2016: automated methods

(2017) Emma L. Schymanski et al.   Journal of Cheminformatics

Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy

(2017) Ivana Blaženović et al.   Journal of Cheminformatics

Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard

(2016) Andrew D. McEachran et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring

(2016) Julia E. Rager et al.   ENVIRONMENT INTERNATIONAL

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

(2016) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Quantitative Structure–Retention Relationship Models To Support Nontarget High-Resolution Mass Spectrometric Screening of Emerging Contaminants in Environmental Samples

(2016) Reza Aalizadeh et al.   Journal of Chemical Information and Modeling

An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling$

(2016) K. Mansouri et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

Legacy and Emerging Perfluoroalkyl Substances Are Important Drinking Water Contaminants in the Cape Fear River Watershed of North Carolina

(2016) Mei Sun et al.   Environmental Science & Technology Letters

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

(2015) Emma L. Schymanski et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Critical evaluation of a simple retention time predictor based on LogKow as a complementary tool in the identification of emerging contaminants in water

(2015) Richard Bade et al.   TALANTA

The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets

(2015) Karen Karapetyan et al.   Journal of Cheminformatics

Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

(2014) Emma L. Schymanski et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

InChI - the worldwide chemical structure identifier standard

(2013) Stephen Heller et al.   Journal of Cheminformatics

Mass Spectral Reference Libraries: An Ever-Expanding Resource for Chemical Identification

(2012) Stephen Stein   ANALYTICAL CHEMISTRY

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

(2012) Antony J. Williams et al.   DRUG DISCOVERY TODAY

Polyfluorinated Compounds: Past, Present, and Future

(2011) Andrew B. Lindstrom et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Tools to discover anionic and nonionic polyfluorinated alkyl surfactants by liquid chromatography electrospray ionisation mass spectrometry

(2011) Xenia Trier et al.   JOURNAL OF CHROMATOGRAPHY A

Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider

(2011) James L. Little et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

LC–high resolution MS in environmental analysis: from target screening to the identification of unknowns

(2010) Martin Krauss et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

ChemSpider: An Online Chemical Information Resource

(2010) Harry E. Pence et al.   JOURNAL OF CHEMICAL EDUCATION

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

Tautomerism in large databases

(2010) Markus Sitzmann et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

MassBank: a public repository for sharing mass spectral data for life sciences

(2010) Hisayuki Horai et al.   JOURNAL OF MASS SPECTROMETRY

How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry

(2009) Tobias Kind et al.   PLoS One

Are the Chemical Structures in Your QSAR Correct?

(2008) Douglas Young et al.   Quantitative structure-activity relationships & combinatorial science