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

From: baptiste Auguié <>
Date: Thu, 17 Apr 2008 08:17:58 +0100


I've found the function isPeak from the Bioconductor package "PROCess" very useful for peak finding. My data was similar to yours (spectroscopy, i'm a physicist) but not time dependent. It may be a starting point to work on one spectrum, retrieve a few relevant informations (peak positions, widths, intensities,...), and process similarly at regular time intervals.

< bioc/vignettes/PROcess/inst/doc/ howtoprocess.pdf >

hope this helps,


On 17 Apr 2008, at 02:26, 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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> PLEASE do read the posting guide
> guide.html
> and provide commented, minimal, self-contained, reproducible code.

Baptiste Auguié

Physics Department
University of Exeter
Stocker Road,
Exeter, Devon,

Phone: +44 1392 264187 mailing list PLEASE do read the posting guide and provide commented, minimal, self-contained, reproducible code. Received on Thu 17 Apr 2008 - 07:48:51 GMT

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