Predicting retention time in hydrophilic interaction liquid chromatography mass spectrometry and its use for peak annotation in metabolomics

New Advances in Separation Science for Metabolomics: Resolving Chemical Diversity in a Post-Genomic Era

(2013) Naomi L. Kuehnbaum et al.   CHEMICAL REVIEWS

Liquid chromatography quadrupole time-of-flight mass spectrometry characterization of metabolites guided by the METLIN database

(2013) Zheng-Jiang Zhu et al.   Nature Protocols

Prediction of liquid chromatographic retention for differentiation of structural isomers

(2012) Elli Tyrkkö et al.   ANALYTICA CHIMICA ACTA

A quantitative structure- property relationship of gas chromatographic/mass spectrometric retention data of 85 volatile organic compounds as air pollutant materials by multivariate methods

(2012) Maryam Sarkhosh et al.   Chemistry Central Journal

Non-targeted analysis of tea by hydrophilic interaction liquid chromatography and high resolution mass spectrometry

(2012) Karl Fraser et al.   FOOD CHEMISTRY

Metabolomics: the apogee of the omics trilogy

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

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

(2012) Noel M O’Boyle   Journal of Cheminformatics

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

A study on retention “projection” as a supplementary means for compound identification by liquid chromatography–mass spectrometry capable of predicting retention with different gradients, flow rates, and instruments

(2011) Paul G. Boswell et al.   JOURNAL OF CHROMATOGRAPHY A

Advances in metabolite identification

(2011) David S Wishart   Bioanalysis

MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data

(2010) Tomáš Pluskal et al.   BMC BIOINFORMATICS

Hydrophilic interaction chromatography coupled to MS for metabonomic/metabolomic studies

(2010) Konstantina Spagou et al.   JOURNAL OF SEPARATION SCIENCE

Metabolite signal identification in accurate mass metabolomics data with MZedDB, an interactive m/z annotation tool utilising predicted ionisation behaviour 'rules'

(2009) John Draper et al.   BMC BIOINFORMATICS

Metabolomic applications of HILIC-LC-MS

(2009) Simon Cubbon et al.   MASS SPECTROMETRY REVIEWS

Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds

(2008) Raimund Mannhold et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

E/Z-Thesinine-O-4′-α-rhamnoside, pyrrolizidine conjugates produced by grasses (Poaceae)

(2008) Albert Koulman et al.   PHYTOCHEMISTRY

Metabolite annotations based on the integration of mass spectral information

(2008) Yoko Iijima et al.   PLANT JOURNAL