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

QSRR Prediction of the Chromatographic Retention Behavior of Painkiller Drugs

(2013) J. Ghasemi et al.   JOURNAL OF CHROMATOGRAPHIC SCIENCE

Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions

(2013) Faizan Sahigara et al.   Journal of Cheminformatics

Molecular interaction fields based descriptors to interpret and compare chromatographic indexes

(2012) G. Ermondi et al.   JOURNAL OF CHROMATOGRAPHY A

QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae

(2012) Paola Gramatica et al.   Molecular Informatics

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

LIBSVM

(2012) Chih-Chung Chang et al.   ACM Transactions on Intelligent Systems and Technology

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

Easy and accurate high-performance liquid chromatography retention prediction with different gradients, flow rates, and instruments by back-calculation of gradient and flow rate profiles

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

Chemometric Studies on Brain-uptake of PET Agents via VolSurf Analysis

(2010)   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Systems level studies of mammalian metabolomes: the roles of mass spectrometry and nuclear magnetic resonance spectroscopy

(2010) Warwick B. Dunn et al.   CHEMICAL SOCIETY REVIEWS

Prediction of metabolite identity from accurate mass, migration time prediction and isotopic pattern information in CE-TOFMS data

(2010) Masahiro Sugimoto et al.   ELECTROPHORESIS

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Global metabolic profiling procedures for urine using UPLC–MS

(2010) Elizabeth J Want et al.   Nature Protocols

Automated procedure for candidate compound selection in GC-MS metabolomics based on prediction of Kovats retention index

(2009) V. V. Mihaleva et al.   BIOINFORMATICS

Predictions of peptides' retention times in reversed-phase liquid chromatography as a new supportive tool to improve protein identification in proteomics

(2009) Tomasz Bączek et al.   PROTEOMICS

HMDB: a knowledgebase for the human metabolome

(2008) D. S. Wishart et al.   NUCLEIC ACIDS RESEARCH