EIder: A compound identification tool for gas chromatography mass spectrometry data

Imhoi Koo; Seongho Kim; Biyun Shi; Pawel Lorkiewicz; Ming Song; Craig McClain; Xiang Zhang

doi:10.1016/j.chroma.2016.04.064

EIder: A compound identification tool for gas chromatography mass spectrometry data

J Chromatogr A. 2016 May 27:1448:107-114. doi: 10.1016/j.chroma.2016.04.064. Epub 2016 Apr 23.

Authors

Imhoi Koo¹, Seongho Kim², Biyun Shi¹, Pawel Lorkiewicz³, Ming Song⁴, Craig McClain⁵, Xiang Zhang⁶

Affiliations

¹ Department of Chemistry, University of Louisville, Louisville, KY 40208, USA; Center for Regulatory and Environmental Analytical Metabolomics, University of Louisville, Louisville, KY 40208, USA.
² Biostatistics Core, Karmanos Cancer Institute, Department of Oncology, School of Medicine, Wayne State University, Detroit, MI 48201, USA.
³ Institute of Molecular Cardiology, University of Louisville, Louisville, KY 40208, USA; Diabetes and Obesity Center,University of Louisville, Louisville, KY 40208, USA.
⁴ Department of Medicine, University of Louisville, Louisville, KY 40208, USA.
⁵ Diabetes and Obesity Center,University of Louisville, Louisville, KY 40208, USA; Department of Medicine, University of Louisville, Louisville, KY 40208, USA; Department of Pharmacology and Toxicology, University of Louisville, Louisville, KY 40208, USA; Robley Rex Louisville VAMC, Louisville, KY 40208, USA.
⁶ Department of Chemistry, University of Louisville, Louisville, KY 40208, USA; Center for Regulatory and Environmental Analytical Metabolomics, University of Louisville, Louisville, KY 40208, USA; Department of Pharmacology and Toxicology, University of Louisville, Louisville, KY 40208, USA. Electronic address: xiang.zhang@louisville.edu.

PMID: 27131963
DOI: 10.1016/j.chroma.2016.04.064

Abstract

We report software entitled EIder (EI mass spectrum identifier) that provides users with eight literature reported spectrum matching algorithms for compound identification from gas chromatography mass spectrometry (GC-MS) data. EIder calculates retention index according to experimental conditions categorized by column class, column type and data type, where 9 empirical distribution functions of the absolute retention index deviation to its mean value were constructed using the National Institute of Standards and Technology (NIST) 2011 retention index database to improve the accuracy of compound identification. EIder filters compound candidates based on elementary composition and derivatization reagent, and automatically adds the molecular information of the native compound to each derivatized compound using a manually created database. When multiple samples are analyzed together, EIder performs cross-sample alignment and provides an option of using an average mass spectrum for compound identification. Furthermore, a suite of graphical user interfaces are implemented in EIder to allow users to both manually and automatically modify the identification results using experimental information at various analysis stages. Analysis of three types of GC-MS datasets indicates that the developed EIder software can improve the accuracy of compound identification.

Keywords: Compound identification; GC–MS; Metabolomics; Retention index.

MeSH terms

Algorithms
Databases, Factual
Gas Chromatography-Mass Spectrometry / instrumentation*
Gas Chromatography-Mass Spectrometry / methods
Software*