The vector of calibration ratios: a simple transfer method for mass spectra

J Chromatogr A. 2010 Sep 17;1217(38):5986-94. doi: 10.1016/j.chroma.2010.07.039. Epub 2010 Jul 22.

Abstract

A robust method for reduction of instrument differences, the vector of calibration ratios, was developed to eliminate differences in unit resolution mass spectra of fatty acid methyl esters (FAME) caused by experimental conditions. Mass spectra of FAMEs were analyzed by two different mass spectrometers and after application of different tune procedures. The proposed method could remove 51-95% of the systematic difference in spectra caused by instrumental conditions. Highly similar spectra, which were incorrectly identified because of the contribution from experimental conditions, could be correctly identified after application of the calibration vector. The proposed method is simple, easy to implement and shows robustness when applied on spectra that is outside the range spanned by the calibration sample.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Calibration
  • Esters / chemistry*
  • Fatty Acids / chemistry*
  • Gas Chromatography-Mass Spectrometry / instrumentation
  • Gas Chromatography-Mass Spectrometry / methods*
  • Principal Component Analysis
  • Reproducibility of Results

Substances

  • Esters
  • Fatty Acids