Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

Using prepared mixtures of ToxCast chemicals to evaluate non-targeted analysis (NTA) method performance

(2019) Jon R. Sobus et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

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

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

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

(2018) Andrew D. McEachran et al.   Journal of Cheminformatics

EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings

(2018) Elin M. Ulrich et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Open Science for Identifying “Known Unknown” Chemicals

(2017) Emma L. Schymanski 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

Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification

(2016) Felicity Allen et al.   ANALYTICAL CHEMISTRY

ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology

(2016) Ann M. Richard et al.   CHEMICAL RESEARCH IN TOXICOLOGY

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

(2016) Maria Vinaixa et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

Searching molecular structure databases with tandem mass spectra using CSI:FingerID

(2015) Kai Dührkop et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

(2014) Felicity Allen et al.   Metabolomics

CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra

(2014) Felicity Allen et al.   NUCLEIC ACIDS RESEARCH

Comparative analysis of mass spectral matching-based compound identification in gas chromatography–mass spectrometry

(2013) Imhoi Koo 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

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

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