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

From: Katharine Mullen <>
Date: Thu, 17 Apr 2008 09:18:42 +0200 (CEST)

Dear Bryan,

For work in that general direction, look at the R News that was on 'R in chemistry' (Volume 6/3, August 2006, and the special vol. of the Journal of Statistical Software on 'Spectroscopy and Chemometrics in R' (vol 18,

For ideas about modeling spectra resolved in time and frequency, the papers of Sabine van Huffel at K U Leuven may be of interest (

If you decide that you want to describe the time domain with a parametric model, then look at the package TIMP (and perhaps contact me off list).

On Wed, 16 Apr 2008, Bryan Hanson wrote:

> 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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> and provide commented, minimal, self-contained, reproducible code.
> mailing list PLEASE do read the posting guide and provide commented, minimal, self-contained, reproducible code. Received on Thu 17 Apr 2008 - 08:26:28 GMT

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