[R] Suggestions: Terminology & Pkgs for following spectra over time

From: Bryan Hanson <hanson_at_depauw.edu>
Date: Wed, 16 Apr 2008 18:26:56 -0700

Hi Folks... No code to troubleshoot here. I need some suggestions about the right terminology to use in further searching, and any suggestions about R pkgs that might be appropriate.

I am in the planning stages of a project in which IR, NMR and other spectra (I'm a chemist) would be collected on various samples, and individual samples would be followed over time. The spectra will be feature rich/complex, so one can't see the changes by visual inspection. The spectra are basically 2D matrices: peaks as a function of frequencies. So the data set is in the form of spectra of a single sample over time, for multiple samples.

I am wondering about methods & R pkgs that can be used to analyze changes in the spectra over time. For instance, I would like to find specific peaks that are changing over time, sets of peaks that are changing in a correlated way over time etc. I'd like to do this in an efficient and statistically valid way. What I am thinking of is somewhat like a time series, somewhat like image analysis (but only 2D), but it's not quite either of those and I need to know what it's really called to investigate further.

Any suggestions as to R pkgs and key words/phrases will be appreciated.

TIA, Bryan

Bryan Hanson
Professor of Chemistry & Biochemistry
DePauw University, Greencastle Indiana USA

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