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Updated: Jul 17, 2026

Characterization of Synthetic Polymers via Matrix Assisted Laser Desorption Ionization Time of Flight (MALDI-TOF) Mass Spectrometry
Published on: June 10, 2018
Simulation of high- and low-resolution mass spectra for assessment of calibration methods
Phillip G Turner1, Steve Taylor, John Y Goulermas
1Department of Electrical Engineering and Electronics, University of Liverpool, Liverpool L69 3BX, UK. phillturner@hotmail.com
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)].
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