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• W2129462938 abstract "Abstract Calibrating mixtures of residual gases in quadrupole mass spectrometry (QMS) can be difficult since low m/z ratios of molecular ions and their fragments result in overlap of signals especially in the lower mass regions. This causes problems in univariate calibration methods and encourages use of full spectral multivariate methods. Experimental assessment of regression methods has limitations since experimental sources of error can only be minimised and not entirely eliminated. A method of simulating full spectra at low and high resolution to accurate masses is described and these are then used for a calibration study of some popular linear regression methods [classical least squares regression (CLS), partial least squares (PLS), principal component regression (PCR)]. Copyright © 2007 John Wiley & Sons, Ltd." @default.
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• W2129462938 date "2007-01-05" @default.
• W2129462938 modified "2023-09-30" @default.
• W2129462938 title "Simulation of high- and low-resolution mass spectra for assessment of calibration methods" @default.
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• W2129462938 doi "https://doi.org/10.1002/rcm.2846" @default.
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