2015

Development of a Two-Step Indirect Method for Modeling Ecom50 

Ion-Mobility-Derived Collision Cross Section as an Additional Measure for Lipid Fingerprinting and Identification

Metabolic Pathway predictions for metabolomics: a molecular structure matching approach

Optimizing Artificial Neural Network models for metabolomics and systems biology: an example using HPLC retention index data

Correction of precursor and product ion relative abundances in order to standardize CID spectra and improve Ecom50 accuracy for non-targeted metabolomics.

2014

Effects of collision cell RF voltage and collision energy on precursor and product ion relative intensities during collision induced dissociation

Ion Mobility-derived Collision Cross-Section to Support Metabolomics Applications 

2013

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

Chemical Structure Identification in Metabolomics: Computational Modeling of Experimental Features 

In silico enzymatic synthesis of a 400,000 compound biochemical database for non-targeted metabolomics 

2012

Correlation of Ecom50 values between mass spectrometers: effect of collision cell radio frequency voltage on calculated survival yield 

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

2009

CE50: Quantifying collision induced dissociation energy for small molecule characterization and identification 

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

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

2008

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

A semiparametric modeling framework for potential biomarker discovery and the development of metabonomic profiles

 2006

Alignment of high resolution mass spectra: development of a heuristic approach for metabolomics 

NMR and HPLC-MS/MS analysis of synthetically prepared linoleic acid diol glucuronides 

Statistical approach to metabonomic analysis of rat urine following surgical trauma