High-Throughput Measurement and Machine Learning-Based Prediction of Collision Cross Sections for Drugs and Drug Metabolites

Determination of drugs and drug metabolites by ion mobility-mass spectrometry: A review

(2021) Dylan H. Ross et al.   ANALYTICA CHIMICA ACTA

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

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

Interlaboratory and Interplatform Study of Steroids Collision Cross Section by Traveling Wave Ion Mobility Spectrometry

(2020) Maykel Hernández-Mesa et al.   ANALYTICAL CHEMISTRY

A lipidome atlas in MS-DIAL 4

(2020) Hiroshi Tsugawa et al.   NATURE BIOTECHNOLOGY

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

(2020) Zhiwei Zhou et al.   Nature Communications

BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

(2019) Yannick Djoumbou-Feunang et al.   Journal of Cheminformatics

Recommendations for reporting ion mobility Mass Spectrometry measurements

(2019) Valérie Gabelica et al.   MASS SPECTROMETRY REVIEWS

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

Characterization of the Impact of Drug Metabolism on the Gas-Phase Structures of Drugs Using Ion Mobility-Mass Spectrometry

(2019) Dylan H. Ross et al.   ANALYTICAL CHEMISTRY

Prediction of collision cross section and retention time for broad scope screening in gradient reversed-phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry

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Collision cross section (CCS) as a complementary parameter to characterize human and veterinary drugs

(2018) Carmen Tejada-Casado et al.   ANALYTICA CHIMICA ACTA

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

(2016) Zhiwei Zhou et al.   ANALYTICAL CHEMISTRY

Evaluation of Collision Cross Section Calibrants for Structural Analysis of Lipids by Traveling Wave Ion Mobility-Mass Spectrometry

(2016) Kelly M. Hines et al.   ANALYTICAL CHEMISTRY

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

Collision cross section calibrants for negative ion mode traveling wave ion mobility-mass spectrometry

(2015) Jay G. Forsythe et al.   ANALYST

Applications of mass spectrometry in drug metabolism: 50 years of progress

(2015) Bo Wen et al.   DRUG METABOLISM REVIEWS

Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross Sections

(2011) Iain Campuzano et al.   ANALYTICAL CHEMISTRY

Drug Metabolite Profiling and Identification by High-resolution Mass Spectrometry

(2011) Mingshe Zhu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Characterizing ion mobility-mass spectrometry conformation space for the analysis of complex biological samples

(2009) Larissa S. Fenn et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Classification of Organic Molecules by Molecular Quantum Numbers

(2009) Kong T. Nguyen et al.   ChemMedChem

Ion mobility-mass spectrometry

(2008) Abu B. Kanu et al.   JOURNAL OF MASS SPECTROMETRY

Ion mobility–mass spectrometry analysis of large protein complexes

(2008) Brandon T Ruotolo et al.   Nature Protocols