Prediction of a Large-Scale Database of Collision Cross-Section and Retention Time Using Machine Learning to Reduce False Positive Annotations in Untargeted Metabolomics

Current State and Future Perspectives on Personalized Metabolomics

(2023) Oxana P. Trifonova et al.   Metabolites

Quantitative structure retention relationship (QSRR) modelling for Analytes’ retention prediction in LC-HRMS by applying different Machine Learning algorithms and evaluating their performance

(2022) T. Liapikos et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES

Prediction of Retention Time and Collision Cross Section (CCSH+, CCSH–, and CCSNa+) of Emerging Contaminants Using Multiple Adaptive Regression Splines

(2022) Alberto Celma et al.   Journal of Chemical Information and Modeling

CCS Predictor 2.0: An Open-Source Jupyter Notebook Tool for Filtering Out False Positives in Metabolomics

(2022) Markace A. Rainey et al.   Analytical Chemistry

Perspective on the Future Approaches to Predict Retention in Liquid Chromatography

(2021) Fabrice Gritti   ANALYTICAL CHEMISTRY

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

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

Retip: Retention Time Prediction for Compound Annotation in Untargeted Metabolomics

(2020) Paolo Bonini et al.   ANALYTICAL CHEMISTRY

A lipidome atlas in MS-DIAL 4

(2020) Hiroshi Tsugawa et al.   NATURE BIOTECHNOLOGY

Machine Learning Applications for Mass Spectrometry-Based Metabolomics

(2020) Ulf W. Liebal et al.   Metabolites

QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics

(2020) Bradley C. Naylor et al.   Metabolites

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

(2020) Zhiwei Zhou et al.   Nature Communications

Comparison of the chemical composition of aerosols from heated tobacco products, electronic cigarettes and tobacco cigarettes and their toxic impacts on the human bronchial epithelial BEAS-2B cells

(2020) Romain Dusautoir et al.   JOURNAL OF HAZARDOUS MATERIALS

A scoring approach for multi-platform acquisition in metabolomics

(2019) Julian Pezzatti et al.   JOURNAL OF CHROMATOGRAPHY A

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

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

Localised quantitative structure–retention relationship modelling for rapid method development in reversed-phase high performance liquid chromatography

(2019) Soo Hyun Park et al.   JOURNAL OF CHROMATOGRAPHY A

The METLIN small molecule dataset for machine learning-based retention time prediction

(2019) Xavier Domingo-Almenara et al.   Nature Communications

Ion mobility-derived collision cross section database: Application to mycotoxin analysis

(2018) Laura Righetti et al.   ANALYTICA CHIMICA ACTA

Collision Cross Section (CCS) Database: An Additional Measure to Characterize Steroids

(2018) Maykel Hernández-Mesa et al.   ANALYTICAL CHEMISTRY

Retention Index Prediction Using Quantitative Structure–Retention Relationships for Improving Structure Identification in Nontargeted Metabolomics

(2018) Yabin Wen et al.   ANALYTICAL CHEMISTRY

METLIN: A Technology Platform for Identifying Knowns and Unknowns

(2018) Carlos Guijas et al.   ANALYTICAL CHEMISTRY

Advancing the large-scale CCS database for metabolomics and lipidomics at the machine-learning era

(2018) Zhiwei Zhou et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

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

(2018) Christian Brinch Mollerup et al.   JOURNAL OF CHROMATOGRAPHY A

Increasing Compound Identification Rates in Untargeted Lipidomics Research with Liquid Chromatography Drift Time–Ion Mobility Mass Spectrometry

(2018) Ivana Blaženović et al.   ANALYTICAL CHEMISTRY

Comparison of CCS Values Determined by Traveling Wave Ion Mobility Mass Spectrometry and Drift Tube Ion Mobility Mass Spectrometry

(2018) Vanessa Hinnenkamp et al.   ANALYTICAL CHEMISTRY

From mass to metabolite in human untargeted metabolomics: Recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data

(2018) William J. Nash et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

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

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

(2016) Zhiwei Zhou et al.   ANALYTICAL CHEMISTRY

Kernel-Based, Partial Least Squares Quantitative Structure-Retention Relationship Model for UPLC Retention Time Prediction: A Useful Tool for Metabolite Identification

(2016) Federico Falchi et al.   ANALYTICAL CHEMISTRY

Training in metabolomics research. II. Processing and statistical analysis of metabolomics data, metabolite identification, pathway analysis, applications of metabolomics and its future

(2016) Stephen Barnes et al.   JOURNAL OF MASS SPECTROMETRY

PredRet: Prediction of Retention Time by Direct Mapping between Multiple Chromatographic Systems

(2015) Jan Stanstrup et al.   ANALYTICAL CHEMISTRY

Quantitative structure–retention relationships models for prediction of high performance liquid chromatography retention time of small molecules: Endogenous metabolites and banned compounds

(2013) Krzysztof Goryński et al.   ANALYTICA CHIMICA ACTA

Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics

(2012) Warwick B. Dunn et al.   Metabolomics

Metabolomics: the apogee of the omics trilogy

(2012) Gary J. Patti et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Toward Global Metabolomics Analysis with Hydrophilic Interaction Liquid Chromatography–Mass Spectrometry: Improved Metabolite Identification by Retention Time Prediction

(2011) Darren J. Creek et al.   ANALYTICAL CHEMISTRY

What is metabolomics all about?

(2009) Ute Roessner et al.   BIOTECHNIQUES