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

From: baptiste Auguié <ba208_at_exeter.ac.uk>
Date: Thu, 17 Apr 2008 08:17:58 +0100

Hello,

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.

< www.bioconductor.org/packages/2.0/ bioc/vignettes/PROcess/inst/doc/ howtoprocess.pdf >

hope this helps,

baptiste

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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Baptiste Auguié

Physics Department
University of Exeter
Stocker Road,
Exeter, Devon,
EX4 4QL, UK

Phone: +44 1392 264187

http://newton.ex.ac.uk/research/emag
http://projects.ex.ac.uk/atto



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