A rank annihilation approach to reducing the scan-effect in gas chromatography-mass spectrometry data.
Multivariate deconvolution methods applied for resolution of overlapping chromatographic peaks require bilinearity. This implies that the shape of the spectrum of each analyte should not change during the elution of a compound. However, in chromatography, the concentration of a compound in the detector changes rapidly. For scanning instruments, like most mass spectrometers where the ions within a scan are not recorded simultaneously, these concentration differences introduce significant differences between spectra on the left and right side of the chromatographic peak. Because of this scan-effect, the assumption of bilinearity is not valid. Several methods, all having their limitations, have previously been applied to reduce this effect. In this paper a methodology for reduction of the scan-effect by a rank annihilation approach is described, and applications on both simulated and experimental data are shown. The rank annihilation approach is more efficient and has a broader range of applications than previously described methods.
Nofima BioLab, Kjerreidviken 15, N-5141 Fyllingsdalen, Bergen, Norway. svein.mjos@nofima.no
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D016477:Artifacts; D005163:Factor Analysis, Statistical; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D012680:Sensitivity and Specificity; D013237:Stereoisomerism