Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1180799 | Chemometrics and Intelligent Laboratory Systems | 2006 | 7 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Rolf Danielsson, Daniel Bäckström, Sara Ullsten,