In Silico Collision Cross Section Calculations to Aid Metabolite Annotation
Published 2022 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
In Silico Collision Cross Section Calculations to Aid Metabolite Annotation
Authors
Keywords
-
Journal
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
Volume 33, Issue 5, Pages 750-759
Publisher
American Chemical Society (ACS)
Online
2022-04-05
DOI
10.1021/jasms.1c00315
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule Conformations
- (2021) Kiyoto Aramis Tanemura et al. Journal of Chemical Information and Modeling
- From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics
- (2021) Jeroen Koopman et al. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
- Assessing collision cross section calculations using MobCal-MPI with a variety of commonly used computational methods
- (2021) Christian Ieritano et al. Materials Today Communications
- Metabolite Structure Assignment Using In Silico NMR Techniques
- (2020) Susanta Das et al. ANALYTICAL CHEMISTRY
- Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
- (2020) Zhiwei Zhou et al. Nature Communications
- Emerging Role of Metabolomics in Ovarian Cancer Diagnosis
- (2020) Asia Saorin et al. Metabolites
- 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
- Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
- (2019) Justin S. Smith et al. Nature Communications
- 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
- (2019) Leanne C. Nye et al. JOURNAL OF CHROMATOGRAPHY A
- Ion Mobility Spectrometry: Fundamental Concepts, Instrumentation, Applications, and the Road Ahead
- (2019) James N. Dodds et al. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
- Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples
- (2019) Sean M. Colby et al. ANALYTICAL CHEMISTRY
- The potential of ion mobility–mass spectrometry for non-targeted metabolomics
- (2018) Teresa Mairinger et al. CURRENT OPINION IN CHEMICAL BIOLOGY
- 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
- Untargeted Molecular Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility-Mass Spectrometry
- (2018) Charles M. Nichols et al. ANALYTICAL CHEMISTRY
- An automated framework for NMR chemical shift calculations of small organic molecules
- (2018) Yasemin Yesiltepe et al. Journal of Cheminformatics
- A sobering assessment of small-molecule force field methods for low energy conformer predictions
- (2017) Ilana Y. Kanal et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Conformation Generation: The State of the Art
- (2017) Paul C. D. Hawkins Journal of Chemical Information and Modeling
- Enhanced metabolite annotation via dynamic retention time prediction: Steroidogenesis alterations as a case study
- (2017) Giuseppe Marco Randazzo et al. JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
- Metabolomics and lipidomics using traveling-wave ion mobility mass spectrometry
- (2017) Giuseppe Paglia et al. Nature Protocols
- HMDB 4.0: the human metabolome database for 2018
- (2017) David S Wishart et al. NUCLEIC ACIDS RESEARCH
- Practical application of in silico fragmentation based residue screening with ion mobility high-resolution mass spectrometry
- (2017) Anton Kaufmann et al. RAPID COMMUNICATIONS IN MASS SPECTROMETRY
- 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
- ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
- (2017) J. S. Smith et al. Chemical Science
- Metabolome analyses in exposome studies: Profiling methods for a vast chemical space
- (2016) Toby Athersuch ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
- Targeting the untargeted in molecular phenomics with structurally-selective ion mobility-mass spectrometry
- (2016) Jody Christopher May et al. CURRENT OPINION IN BIOTECHNOLOGY
- Ion mobility mass spectrometry enhances low-abundance species detection in untargeted lipidomics
- (2016) Abdul Basit et al. Metabolomics
- Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking
- (2016) Mingxun Wang et al. NATURE BIOTECHNOLOGY
- 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
- Collision cross section calibrants for negative ion mode traveling wave ion mobility-mass spectrometry
- (2015) Jay G. Forsythe et al. ANALYST
- 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
- Ion Mobility-Mass Spectrometry: Time-Dispersive Instrumentation
- (2015) Jody C. May et al. ANALYTICAL CHEMISTRY
- Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
- (2015) Sereina Riniker et al. Journal of Chemical Information and Modeling
- Fundamentals of Trapped Ion Mobility Spectrometry
- (2014) Karsten Michelmann et al. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
- Automatic recalibration and processing of tandem mass spectra using formula annotation
- (2013) Michael A. Stravs et al. JOURNAL OF MASS SPECTROMETRY
- Freely Available Conformer Generation Methods: How Good Are They?
- (2012) Jean-Paul Ebejer et al. Journal of Chemical Information and Modeling
- The rhizosphere microbiome and plant health
- (2012) Roeland L. Berendsen et al. TRENDS IN PLANT SCIENCE
- Enhancements in travelling wave ion mobility resolution
- (2011) Kevin Giles et al. RAPID COMMUNICATIONS IN MASS SPECTROMETRY
- Non-invasive metabolomic analysis of breath using differential mobility spectrometry in patients with chronic obstructive pulmonary disease and healthy smokers
- (2010) Maria Basanta et al. ANALYST
- Resistive Glass IM-TOFMS
- (2010) Kimberly Kaplan et al. ANALYTICAL CHEMISTRY
- In silico fragmentation for computer assisted identification of metabolite mass spectra
- (2010) Sebastian Wolf et al. BMC BIOINFORMATICS
- MassBank: a public repository for sharing mass spectral data for life sciences
- (2010) Hisayuki Horai et al. JOURNAL OF MASS SPECTROMETRY
- Density Functionals with Broad Applicability in Chemistry
- (2008) Yan Zhao et al. ACCOUNTS OF CHEMICAL RESEARCH
- Ion mobility-mass spectrometry
- (2008) Abu B. Kanu et al. JOURNAL OF MASS SPECTROMETRY
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started