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Investigation into Small Molecule Isomeric Glucuronide Metabolite Differentiation Using In Silico and Experimental Collision Cross-Section Values

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Glycan Analysis by Ion Mobility–Mass Spectrometry

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Signal enhancement of glucuronide conjugates in LC‐MS/MS by derivatization with the phosphonium propylamine cation tris(trimethoxyphenyl) phosphonium propylamine, for forensic purposes

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Sodium adduct formation efficiency in ESI source

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Comparison of linear intrascan and interscan dynamic ranges of Orbitrap and ion‐mobility time‐of‐flight mass spectrometers

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Investigations into the performance of travelling wave enabled conventional and cyclic ion mobility systems to characterise protomers of fluoroquinolone antibiotic residues

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Separation of biologically relevant isomers on an Orbitrap mass spectrometer using high‐resolution drift tube ion mobility and varied drift gas mixtures

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An emerging powerful technique for distinguishing isomers: Trapped ion mobility spectrometry time‐of‐flight mass spectrometry for rapid characterization of estrogen isomers

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Ion mobility-mass spectrometry separation of steroid structural isomers and epimers

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Adduct-ion formation in trapped ion mobility spectrometry as a potential tool for studying molecular structures and conformations

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Collisional Cross-Sections with T-Wave Ion Mobility Spectrometry without Experimental Calibration

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Ion Mobility Spectrometry and Tandem Mass Spectrometry Analysis of Estradiol Glucuronide Isomers

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Discrimination of Regioisomeric and Stereoisomeric Saponins from Aesculus hippocastanum Seeds by Ion Mobility Mass Spectrometry

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Collision cross section prediction of deprotonated phenolics in a travelling-wave ion mobility spectrometer using molecular descriptors and chemometrics

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Ion mobility-high resolution mass spectrometry in anti-doping analysis. Part I: Implementation of a screening method with the assessment of a library of substances prohibited in sports

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

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Potential of ion mobility-mass spectrometry for both targeted and non-targeted analysis of phase II steroid metabolites in urine

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Recent advances in lipid separations and structural elucidation using mass spectrometry combined with ion mobility spectrometry, ion-molecule reactions and fragmentation approaches

inferredcites →https://doi.org/10.1016/j.chroma.2004.08.165openalex-snapshot

Structure elucidation of phase II metabolites by tandem mass spectrometry: an overview

inferredcites →https://doi.org/10.1016/j.chroma.2019.06.056openalex-snapshot

A comparison of collision cross section values obtained via travelling wave ion mobility-mass spectrometry and ultra high performance liquid chromatography-ion mobility-mass spectrometry: Application to the characterisation of metabolites in rat urine

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An investigation of the mobility separation of some peptide and protein ions using a new hybrid quadrupole/travelling wave IMS/oa-ToF instrument

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Assessing collision cross section calculations using MobCal-MPI with a variety of commonly used computational methods

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Theoretical investigation on conformational behavior of 2,2′-bithiophene under the influence of external electric field at ab initio levels

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Peer Reviewed: Systematic LC/MS Metabolite Identification in Drug Discovery

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Collision Cross Sections of Proteins and Their Complexes: A Calibration Framework and Database for Gas-Phase Structural Biology

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Ion Mobility Derived Collision Cross Sections to Support Metabolomics Applications

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Use of Cyclic Ion Mobility Spectrometry (cIM)-Mass Spectrometry to Study the Intramolecular Transacylation of Diclofenac Acyl Glucuronide

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Elucidation of Drug Metabolite Structural Isomers Using Molecular Modeling Coupled with Ion Mobility Mass Spectrometry

inferredcites →https://doi.org/10.1021/acs.analchem.6b03091openalex-snapshot

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

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Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis

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Large-Scale Structural Characterization of Drug and Drug-Like Compounds by High-Throughput Ion Mobility-Mass Spectrometry

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An Interlaboratory Evaluation of Drift Tube Ion Mobility–Mass Spectrometry Collision Cross Section Measurements

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Correlating Resolving Power, Resolution, and Collision Cross Section: Unifying Cross-Platform Assessment of Separation Efficiency in Ion Mobility Spectrometry

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Differentiating Isomeric Deprotonated Glucuronide Drug Metabolites via Ion/Molecule Reactions in Tandem Mass Spectrometry

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

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

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A Cyclic Ion Mobility-Mass Spectrometry System

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

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

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LowModeMD—Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops

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Application of Predicted Collisional Cross Section to Metabolome Databases to Probabilistically Describe the Current and Future Ion Mobility Mass Spectrometry

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Optimization of Algorithms for Ion Mobility Calculations

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Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers

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A parallelized molecular collision cross section package with optimized accuracy and efficiency

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Combining ultra-high resolution ion mobility spectrometry with cryogenic IR spectroscopy for the study of biomolecular ions

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Collision cross section calculations for polyatomic ions considering rotating diatomic/linear gas molecules

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Metabolite profiling in early clinical drug development: current status and future prospects

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DRUG-DRUG INTERACTIONS FOR UDP-GLUCURONOSYLTRANSFERASE SUBSTRATES: A PHARMACOKINETIC EXPLANATION FOR TYPICALLY OBSERVED LOW EXPOSURE (AUCI/AUC) RATIOS

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Ion Mobility Spectrometry–Mass Spectrometry Analysis for the Site of Aromatic Hydroxylation

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Open Babel: An open chemical toolbox

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Deciphering Drift Time Measurements from Travelling Wave Ion Mobility Spectrometry-Mass Spectrometry Studies

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Definitions of terms relating to mass spectrometry (IUPAC Recommendations 2013)

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Lipid and Glycolipid Isomer Analyses Using Ultra-High Resolution Ion Mobility Spectrometry Separations

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Challenges and Recommendations in Developing LC–MS/MS Bioanalytical Assays of Labile Glucuronides and Parent Compounds in the Presence of Glucuronide Metabolites

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Collision cross section measurement and prediction methods in omics

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Potential of measured relative shifts in collision cross section values for biotransformation studies

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Collision cross-section as a universal molecular descriptor in the analysis of PFAS and use of ion mobility spectrum filtering for improved analytical sensitivities

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Predicting Ion Mobility Collision Cross Sections and Assessing Prediction Variation by Combining Conventional and Data Driven Modeling

inferred← citeshttps://doi.org/10.1021/acs.analchem.5c02370openalex-snapshot

Identification of Isomeric Metabolites Using Cold Ion Spectroscopy Add-on to Orbitrap-Based Mass Spectrometer

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Application of Ion Mobility Spectrometry and the Derived Collision Cross Section in the Analysis of Environmental Organic Micropollutants

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A Collision Cross Section Database for Extractables and Leachables from Food Contact Materials

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Data-Driven Collision Cross Section Library for Structural Analysis and Identification of Expanded Polystyrene Buoy Photodegradation Products in Aquaculture

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Two-dimensional liquid chromatography and ion mobility-mass spectrometry for the multicomponent characterization of different parts of the medicinal plant Gynostemma longipes

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Collision Cross Section Prediction Based on Machine Learning

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