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

Bryan Hanson hanson at depauw.edu
Thu Apr 17 03:26:56 CEST 2008

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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