Rapid multivariate analysis of LC/GC/CE data (single or multiple channel detection) without prior peak alignment

One- or two-dimensional data obtained with LC/GC/CE and single or multiple channel detection (MS, UV/VIS) are often used as 'fingerprints' in order to characterize complex samples. The relation between samples is then explored by multivariate data analysis (PCA, hierarchical clustering), but inevitable more or less random variation in separation conditions obstructs the analysis. Several methods for peak alignment have been developed, with more or less increase of time and efforts for computations. In this work another approach is presented, based on a correlation measure less sensitive for variations in retention/migration time. The merits of the method as a fast initial data exploration tool are demonstrated for a case study of urine profiling with CE/MS.

Bäckström, DanielUppsala universitet,Avdelningen för analytisk kemi(Swepub:uu)dabac425 (author)
Ullsten, Sara (author)
Uppsala universitetAvdelningen för analytisk kemi (creator_code:org_t)

In:Chemometrics and Intelligent Laboratory Systems: Elsevier BV84:1-2, s. 33-390169-74391873-3239

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