Current status of retention time prediction in metabolite identification

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

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

Comprehensive and Empirical Evaluation of Machine Learning Algorithms for Small Molecule LC Retention Time Prediction

(2019) Robbin Bouwmeester et al.   ANALYTICAL CHEMISTRY

DynaStI: A Dynamic Retention Time Database for Steroidomics

(2019) Santiago Codesido et al.   Metabolites

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

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

METLIN: A Technology Platform for Identifying Knowns and Unknowns

(2018) Carlos Guijas et al.   ANALYTICAL CHEMISTRY

OUP accepted manuscript

(2018)   BIOINFORMATICS

A four dimensional separation method based on continuous heart-cutting gas chromatography with ion mobility and high resolution mass spectrometry

(2018) Christian Lipok et al.   JOURNAL OF CHROMATOGRAPHY A

Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics

(2018) Milinda A. Samaraweera et al.   ANALYTICAL CHEMISTRY

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

The use of LC predicted retention times to extend metabolites identification with SWATH data acquisition

(2017) Tobias Bruderer et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES

Untargeted metabolomics suffers from incomplete raw data processing

(2017) Richard Baran   Metabolomics

HMDB 4.0: the human metabolome database for 2018

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

Optimizing 2D gas chromatography mass spectrometry for robust tissue, serum and urine metabolite profiling

(2017) Zhanru Yu et al.   TALANTA

Prediction of retention time in reversed-phase liquid chromatography as a tool for steroid identification

(2016) Giuseppe Marco Randazzo et al.   ANALYTICA CHIMICA ACTA

GC-TOF/MS-based metabolomics approach to study the cellular immunotoxicity of deoxynivalenol on murine macrophage ANA-1 cells

(2016) Jian Ji et al.   CHEMICO-BIOLOGICAL INTERACTIONS

A novel targeted/untargeted GC-Orbitrap metabolomics methodology applied to Candida albicans and Staphylococcus aureus biofilms

(2016) Stefan Weidt 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

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

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

(2015) Jan Stanstrup et al.   ANALYTICAL CHEMISTRY

Retention Time Prediction Improves Identification in Nontargeted Lipidomics Approaches

(2015) Fabian Aicheler et al.   ANALYTICAL CHEMISTRY

UPLC–MS retention time prediction: a machine learning approach to metabolite identification in untargeted profiling

(2015) Arnaud M. Wolfer et al.   Metabolomics

Metabolomics Workbench: An international repository for metabolomics data and metadata, metabolite standards, protocols, tutorials and training, and analysis tools

(2015) Manish Sud et al.   NUCLEIC ACIDS RESEARCH

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Searching molecular structure databases with tandem mass spectra using CSI:FingerID

(2015) Kai Dührkop et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Illuminating the dark matter in metabolomics: Fig. 1.

(2015) Ricardo R. da Silva et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics

(2015) James G Jeffryes et al.   Journal of Cheminformatics

Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

(2014) Emma L. Schymanski et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Distinct signatures of host–microbial meta-metabolome and gut microbiome in two C57BL/6 strains under high-fat diet

(2014) Alesia Walker et al.   ISME Journal

Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

(2014) Felicity Allen et al.   Metabolomics

Retention time prediction for dereplication of natural products (CxHyOz) in LC–MS metabolite profiling

(2014) Philippe J. Eugster et al.   PHYTOCHEMISTRY

In-Vial Dual Extraction for Direct LC-MS Analysis of Plasma for Comprehensive and Highly Reproducible Metabolic Fingerprinting.

(2012) Luke Whiley et al.   ANALYTICAL CHEMISTRY

Metabolic adaptations ofPseudomonas aeruginosaduring cystic fibrosis chronic lung infections

(2012) V. Behrends et al.   ENVIRONMENTAL MICROBIOLOGY

Metabolomics: the apogee of the omics trilogy

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

MetaboLights—an open-access general-purpose repository for metabolomics studies and associated meta-data

(2012) Kenneth Haug et al.   NUCLEIC ACIDS RESEARCH

Substructure-based annotation of high-resolution multistage MSnspectral trees

(2012) Lars Ridder et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

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

In silico fragmentation for computer assisted identification of metabolite mass spectra

(2010) Sebastian Wolf et al.   BMC BIOINFORMATICS

ChemSpider: An Online Chemical Information Resource

(2010) Harry E. Pence et al.   JOURNAL OF CHEMICAL EDUCATION

MassBank: a public repository for sharing mass spectral data for life sciences

(2010) Hisayuki Horai et al.   JOURNAL OF MASS SPECTROMETRY