PCA-ContVarDia: An improvement of the PCA-VarDia technique for curve resolution in GC-MS and TG-MS analysis

Statheropoulos, M; Mikedi, K

dc.contributor.author	Statheropoulos, M	en
dc.contributor.author	Mikedi, K	en
dc.date.accessioned	2014-03-01T02:41:57Z
dc.date.available	2014-03-01T02:41:57Z
dc.date.issued	2001	en
dc.identifier.issn	0003-2670	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/30695
dc.subject	ContVarDia	en
dc.subject	Curve resolution	en
dc.subject	Principal component analysis	en
dc.subject	Unresolved GC-MS data	en
dc.subject	Unresolved TG-MS data	en
dc.subject	VarDia	en
dc.subject.classification	Chemistry, Analytical	en
dc.subject.other	calculation	en
dc.subject.other	conference paper	en
dc.subject.other	evaluation	en
dc.subject.other	gas chromatography	en
dc.subject.other	intermethod comparison	en
dc.subject.other	ion current	en
dc.subject.other	mass spectrometry	en
dc.subject.other	principal component analysis	en
dc.subject.other	priority journal	en
dc.subject.other	thermogravimetry	en
dc.title	PCA-ContVarDia: An improvement of the PCA-VarDia technique for curve resolution in GC-MS and TG-MS analysis	en
heal.type	conferenceItem	en
heal.identifier.primary	10.1016/S0003-2670(01)01097-2	en
heal.identifier.secondary	http://dx.doi.org/10.1016/S0003-2670(01)01097-2	en
heal.language	English	en
heal.publicationDate	2001	en
heal.abstract	Principal component analysis (PCA) and variance diagram (VarDia) technique have been used for curve resolution in time-resolved mass spectrometry data. The VarDia shows the clustering of the mass variables in a two-dimensional (2D) principal component (PC) subspace. A cluster in the VarDia is an indication of the direction of a component axis. However, in most cases a 2D PC subspace cannot provide simultaneously, information for all the component axes. In this work, an improvement of the VarDia is presented which aims to the faster and easier determination of more components in an unresolved total ion current curve. In this improvement the loadings of the mass variables are plotted in a three-dimensional (3D) PC subspace. This subspace is scanned in steps, systematically, using spherical coordinates and 3D ""windows"". The variance of the mass vectors present in every 3D ""window"" is calculated in steps. The contour variance diagram (ContVarDia) which is a contour plot is used for the visualization of the calculated variance versus the spherical coordinates. An area of high variance in the ContVarDia is an indication of the direction of a component axis. A set of simulated data corresponding to an unresolved gas chromatography-mass spectrometry (GC-MS) or thermogravimetry-mass spectrometry (TG-MS) peak and a set of real unresolved GC-MS data consisted of four compounds were used for evaluating the PCA-ContVarDia method. The results of the application of the PCA-ContVarDia method are presented and discussed. © 2001 Elsevier Science B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Analytica Chimica Acta	en
dc.identifier.doi	10.1016/S0003-2670(01)01097-2	en
dc.identifier.isi	ISI:000172309400031	en
dc.identifier.volume	446	en
dc.identifier.issue	1-2	en
dc.identifier.spage	353	en
dc.identifier.epage	370	en