Uncovering PFAS and Other Xenobiotics in the Dark Metabolome Using Ion Mobility Spectrometry, Mass Defect Analysis, and Machine Learning

Utilization of a NIST SRM: a case study for per- and polyfluoroalkyl substances in NIST SRM 1957 organic contaminants in non-fortified human serum

(2021) Alix E. Rodowa et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Data Processing Workflow to Identify Structurally Related Compounds in Petroleum Substances Using Ion Mobility Spectrometry–Mass Spectrometry

(2021) Alina T. Roman-Hubers et al.   ENERGY & FUELS

Analysis of per- and polyfluoroalkyl substances in Houston Ship Channel and Galveston Bay following a large-scale industrial fire using ion-mobility-spectrometry-mass spectrometry

(2021) Alan Valdiviezo et al.   Journal of Environmental Sciences-China

LC-MS screening of poly- and perfluoroalkyl substances in contaminated soil by Kendrick mass analysis

(2020) Boris Bugsel et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Rapid Characterization of Per- and Polyfluoroalkyl Substances (PFAS) by Ion Mobility Spectrometry–Mass Spectrometry (IMS-MS)

(2020) James N. Dodds et al.   ANALYTICAL CHEMISTRY

Breaking Down Structural Diversity for Comprehensive Prediction of Ion-Neutral Collision Cross Sections

(2020) Dylan H. Ross et al.   ANALYTICAL CHEMISTRY

Synergy between Experiments and Computations: A Green Channel for Revealing Metabolic Mechanism of Xenobiotics in Chemical Toxicology

(2020) Li Ji   CHEMICAL RESEARCH IN TOXICOLOGY

Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics

(2020) Zhiwei Zhou et al.   Nature Communications

Mass-Based, Field-Scale Demonstration of PFAS Retention within AFFF-Associated Source Areas

(2020) David T. Adamson et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

(2020) Alberto Celma et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Construction of an exposure-pathway-phenotype in children with depression due to transfusion-dependent thalassemia: Results of (un)supervised machine learning.

(2020) Hussein Kadhem Al-Hakeim et al.   JOURNAL OF AFFECTIVE DISORDERS

Challenges in Identifying the Dark Molecules of Life

(2019) María Eugenia Monge et al.   Annual Review of Analytical Chemistry

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

(2019) Sean M. Colby et al.   ANALYTICAL CHEMISTRY

Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS

(2019) Pier-Luc Plante et al.   ANALYTICAL CHEMISTRY

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow

(2019) James McCord et al.   Jove-Journal of Visualized Experiments

A Single Visualization Technique for Displaying Multiple Metabolite–Phenotype Associations

(2019) Mir Henglin et al.   Metabolites

Utilizing ion mobility spectrometry and mass spectrometry for the analysis of polycyclic aromatic hydrocarbons, polychlorinated biphenyls, polybrominated diphenyl ethers and their metabolites

(2018) Xueyun Zheng et al.   ANALYTICA CHIMICA ACTA

Characterization of Fluorinated Polymers by Atmospheric-Solid-Analysis-Probe High-Resolution Mass Spectrometry (ASAP/HRMS) Combined with Kendrick-Mass-Defect Analysis

(2018) Gabriel Gaiffe et al.   ANALYTICAL CHEMISTRY

Rewiring of the Fruit Metabolome in Tomato Breeding

(2018) Guangtao Zhu et al.   CELL

Per- and polyfluoroalkyl substance (PFAS) exposure assessment in a community exposed to contaminated drinking water, New Hampshire, 2015

(2018) Elizabeth R. Daly et al.   INTERNATIONAL JOURNAL OF HYGIENE AND ENVIRONMENTAL HEALTH

High performance collision cross section calculation-HPCCS

(2018) Leandro Zanotto et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Illuminating the dark metabolome to advance the molecular characterisation of biological systems

(2018) Oliver A. H. Jones   Metabolomics

Discovery of 40 Classes of Per- and Polyfluoroalkyl Substances in Historical Aqueous Film-Forming Foams (AFFFs) and AFFF-Impacted Groundwater

(2017) Krista A. Barzen-Hanson et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

HMDB 4.0: the human metabolome database for 2018

(2017) David S Wishart et al.   NUCLEIC ACIDS RESEARCH

A structural examination and collision cross section database for over 500 metabolites and xenobiotics using drift tube ion mobility spectrometry

(2017) Xueyun Zheng et al.   Chemical Science

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

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

Future of environmental research in the age of epigenomics and exposomics

(2017) Nina Holland   REVIEWS ON ENVIRONMENTAL HEALTH

Contaminant screening of wastewater with HPLC-IM-qTOF-MS and LC+LC-IM-qTOF-MS using a CCS database

(2016) Susanne Stephan et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry

(2016) Zhiwei Zhou et al.   ANALYTICAL CHEMISTRY

Convenient visualization of high-resolution tandem mass spectra of synthetic polymer ions using Kendrick mass defect analysis - the case of polysiloxanes

(2016) Thierry Fouquet et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

XMetDB: an open access database for xenobiotic metabolism

(2016) Ola Spjuth et al.   Journal of Cheminformatics

Distinguishing Asthma Phenotypes Using Machine Learning Approaches

(2015) Rebecca Howard et al.   CURRENT ALLERGY AND ASTHMA REPORTS

Serum Biomarkers of Exposure to Perfluoroalkyl Substances in Relation to Serum Testosterone and Measures of Thyroid Function among Adults and Adolescents from NHANES 2011–2012

(2015) Ryan Lewis et al.   International Journal of Environmental Research and Public Health

Discovery and Implications of C2 and C3 Perfluoroalkyl Sulfonates in Aqueous Film-Forming Foams and Groundwater

(2015) Krista A. Barzen-Hanson et al.   Environmental Science & Technology Letters

Panorama: A Targeted Proteomics Knowledge Base

(2014) Vagisha Sharma et al.   JOURNAL OF PROTEOME RESEARCH

Anthropogenic (PBDE) and naturally-produced (MeO-PBDE) brominated compounds in cetaceans — A review

(2014) Mariana B. Alonso et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Untargeted profiling of pesticide metabolites by LC–HRMS: an exposomics tool for human exposure evaluation

(2013) Emilien L. Jamin et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Analysis of selected perfluoroalkyl substances (PFASs) in beer to evaluate the effect of beer consumption on human PFAS exposure: a pilot study

(2013) Thorsten Stahl et al.   EUROPEAN FOOD RESEARCH AND TECHNOLOGY

Classifying Human Audiometric Phenotypes of Age-Related Hearing Loss from Animal Models

(2013) Judy R. Dubno et al.   JARO-JOURNAL OF THE ASSOCIATION FOR RESEARCH IN OTOLARYNGOLOGY

The Exposome - Exciting Opportunities for Discoveries in Reproductive and Perinatal Epidemiology

(2013) Germaine M. Buck Louis et al.   PAEDIATRIC AND PERINATAL EPIDEMIOLOGY

Prenatal Polycyclic Aromatic Hydrocarbon (PAH) Exposure and Child Behavior at Age 6–7 Years

(2012) Frederica P. Perera et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

The exposome: from concept to utility

(2012) Christopher Paul Wild   INTERNATIONAL JOURNAL OF EPIDEMIOLOGY

Structural Mass Spectrometry: Rapid Methods for Separation and Analysis of Peptide Natural Products

(2012) Cody R. Goodwin et al.   JOURNAL OF NATURAL PRODUCTS

Skyline: an open source document editor for creating and analyzing targeted proteomics experiments

(2010) Brendan MacLean et al.   BIOINFORMATICS

PBDE Concentrations in Women’s Serum and Fecundability

(2010) Kim G. Harley et al.   ENVIRONMENTAL HEALTH PERSPECTIVES