Optimizing artificial neural network models for metabolomics and systems biology: an example using HPLC retention index data

BioSM: Metabolomics Tool for Identifying Endogenous Mammalian Biochemical Structures in Chemical Structure Space

(2013) Mai A. Hamdalla et al.   Journal of Chemical Information and Modeling

Prediction of Kovats Retention Indices of Some Aliphatic Aldehydes and Ketones on Some Stationary Phases at Different Temperatures Using Artificial Neural Network

(2013) E. Konoz et al.   JOURNAL OF CHROMATOGRAPHIC SCIENCE

MolFind: A Software Package Enabling HPLC/MS-Based Identification of Unknown Chemical Structures

(2012) Lochana C. Menikarachchi et al.   ANALYTICAL CHEMISTRY

Development of Ecom50 and Retention Index Models for Nontargeted Metabolomics: Identification of 1,3-Dicyclohexylurea in Human Serum by HPLC/Mass Spectrometry

(2012) L. Mark Hall et al.   Journal of Chemical Information and Modeling

Correlation of Ecom50values between mass spectrometers: effect of collision cell radiofrequency voltage on calculated survival yield

(2012) Dennis W. Hill et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Prediction of HPLC Retention Index Using Artificial Neural Networks and IGroup E-State Indices

(2009) Daniel R. Albaugh et al.   Journal of Chemical Information and Modeling

Database searching for structural identification of metabolites in complex biofluids for mass spectrometry-based metabonomics

(2009) Tzipporah M Kertesz et al.   Bioanalysis

Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra

(2008) Dennis W. Hill et al.   ANALYTICAL CHEMISTRY

Multiple linear regression and artificial neural network retention prediction models for ginsenosides on a polyamine-bonded stationary phase in hydrophilic interaction chromatography

(2008) Noel S. Quiming et al.   JOURNAL OF SEPARATION SCIENCE