Alignment of gas chromatography-mass spectrometry data by landmark selection from complex chemical mixtures

Melissa D. Krebs, Robert D. Tingley, Julie E. Zeskind, Maria E. Holmboe, Joung Mo Kang, Cristina E Davis

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Analyzing the response of analytical sensors to complex chemical mixtures is difficult, as signals may overlap and may vary between experiments. The analysis and comparison of data files depends on their repeatability, and misaligned signals will not be directly comparable. We present a method for aligning chromatographic data by the selection of landmarks, the matching of these landmarks across chromatograms, the calculation of a functional approximation describing the amount of shift of the landmarks between files using cubic spline interpolation, and the subsequent shifting of the data by the application of this functional approximation so that the two files are aligned. We demonstrate the effect of this alignment on subsequent principal component analysis.

Original languageEnglish (US)
Pages (from-to)74-81
Number of pages8
JournalChemometrics and Intelligent Laboratory Systems
Volume81
Issue number1
DOIs
StatePublished - Mar 2006

Fingerprint

Gas Chromatography
Mass Spectrometry
Landmarks
Gas chromatography
Splines
Principal component analysis
Mass spectrometry
Interpolation
Alignment
Sensors
Cubic Spline Interpolation
Experiments
Repeatability
Approximation
Principal Component Analysis
Overlap
Vary
Sensor
Demonstrate
Experiment

Keywords

  • Alignment
  • Complex chromatograms
  • Gas chromatography
  • Landmarks
  • Nonlinear

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Statistics and Probability

Cite this

Alignment of gas chromatography-mass spectrometry data by landmark selection from complex chemical mixtures. / Krebs, Melissa D.; Tingley, Robert D.; Zeskind, Julie E.; Holmboe, Maria E.; Kang, Joung Mo; Davis, Cristina E.

In: Chemometrics and Intelligent Laboratory Systems, Vol. 81, No. 1, 03.2006, p. 74-81.

Research output: Contribution to journalArticle

Krebs, Melissa D. ; Tingley, Robert D. ; Zeskind, Julie E. ; Holmboe, Maria E. ; Kang, Joung Mo ; Davis, Cristina E. / Alignment of gas chromatography-mass spectrometry data by landmark selection from complex chemical mixtures. In: Chemometrics and Intelligent Laboratory Systems. 2006 ; Vol. 81, No. 1. pp. 74-81.
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