title: Simulation of high- and low-resolution mass spectra for assessment of calibration methods.
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)].
authors.affiliation: Department of Electrical Engineering and Electronics, University of Liverpool, Liverpool L69 3BX, UK. phillturner@hotmail.com
authors.forename: Phillip G
authors.initials: PG
authors.lastname: Turner
authors.forename: Steve
authors.initials: S
authors.lastname: Taylor
authors.forename: John Y
authors.initials: JY
authors.lastname: Goulermas
authors.forename: Kim
authors.initials: K
authors.lastname: Hampton
mesh_terms: D000465:Algorithms; D002138:Calibration / Q000592:standards; D003198:Computer Simulation; D019544:Equipment Failure Analysis / Q000379:methods* / Q000592:standards; D005740:Gases / Q000032:analysis* / Q000737:chemistry*; D013058:Mass Spectrometry / Q000295:instrumentation* / Q000379:methods* / Q000592:standards; D008956:Models, Chemical; D012044:Regression Analysis; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity
chemical_list: D005740:Gases