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

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

Facilitating high resolution mass spectrometry data processing for screening of environmental water samples: An evaluation of two deconvolution tools

(2016) Richard Bade et al.   SCIENCE OF THE TOTAL ENVIRONMENT

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

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

LC–MS screening techniques for wastewater analysis and analytical data handling strategies: Sartans and their transformation products as an example

(2015) Thomas Letzel et al.   CHEMOSPHERE

Pharmaceutical occurrence in groundwater and surface waters in forests land-applied with municipal wastewater

(2015) Andrew D. McEachran et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

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

Method validation and reconnaissance of pharmaceuticals, personal care products, and alkylphenols in surface waters, sediments, and mussels in an urban estuary

(2013) Susan L. Klosterhaus et al.   ENVIRONMENT INTERNATIONAL

Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry

(2013) Emma L. Schymanski et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Accurate mass measurements and their appropriate use for reliable analyte identification

(2012) A. Ruth Godfrey et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Is nontarget screening of emerging contaminants by LC-HRMS successful? A plea for compound libraries and computer tools

(2012) Marco Zedda et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

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

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

Identification of “Known Unknowns” Utilizing Accurate Mass Data and Chemical Abstracts Service Databases

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

In silico fragmentation for computer assisted identification of metabolite mass spectra

(2010) Sebastian Wolf et al.   BMC BIOINFORMATICS

ChemSpider: An Online Chemical Information Resource

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

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

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