Peak detection and random forests classification software for gas chromatography/differential mobility spectrometry (GC/DMS) data

Danny Yeap, Mitchell M. McCartney, Maneeshin Y. Rajapakse, Alexander G. Fung, Nicholas J. Kenyon, Cristina E. Davis

Research output: Contribution to journalArticlepeer-review

Abstract

Gas Chromatography/Differential Mobility Spectrometry (GC/DMS) is an effective tool to discern volatile chemicals. The process of correlating GC/DMS data outputs to chemical identities requires time and effort from trained chemists due to lack of commercially available software and the lack of appropriate libraries. This paper describes the coupling of computer vision techniques to develop models for peak detection and can align chemical signatures across datasets. The result is an automatically generated peak table that provides integrated peak areas for the inputted samples. The software was tested against a simulated dataset, whereby the number of detected features highly correlated to the number of actual features (r2 ​= ​0.95). This software has also been developed to include random forests, a discriminant analysis technique that generates prediction models for application to unknown samples with different chemical signatures. In an example dataset described herein, the model achieves 3% classification error with 12 trees and 0% classification error with 48 trees. The number of trees can be optimized based on the computational resources available. We expect the public release of this software can provide other GC/DMS researchers with a tool for automated featured extraction and discriminant analysis capabilities.

Original languageEnglish (US)
Article number104085
JournalChemometrics and Intelligent Laboratory Systems
Volume203
DOIs
StatePublished - Aug 15 2020

ASJC Scopus subject areas

  • Analytical Chemistry
  • Software
  • Process Chemistry and Technology
  • Spectroscopy
  • Computer Science Applications

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