If we do metabolite profiling of plants/herbal drugs by chromatographic method, generally we will have many chromatograms (ca 200 or more chromatograms) that were measured on many days. Before we can do multivariate analysis (PCA, PLS etc) we must do first alignment of those chromatograms; if we used LC MS/MS or GC MS, we can do the alignment of the chromatograms and other evaluations by using software of the LCMS/GCMS equipments.
The problem is, when we do metabolite profiling with HPLC-DAD/UV-Fix detector, or TLC Densitometer, usually the equipment do not have yet the software for alignment of the chromatograms.
Another solution could be to use the alsace package for the statistical software R. Alsace is part of the popular Bioconductor package and allows for aligning HPLC-DAD data from HPLC-DAD and further data analysis.
The software is further described in the paper Metabolite profiling in LC–DAD using multivariate curve resolution: the alsace package for R by Wehrens, R. et al.
DOI: 10.1007/s11306-014-0683-5
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