Re: [nmrml:65] Digest for nmrml@googlegroups.com - 2 Messages in 2 Topics

[Luís Figueiredo]

Hi,

I have committed a R script with two examples how to process the spectra, using nmRIO to read the fid (see tools/Parser_and_Converters/R/examples). 

I used nmRPro to process the spectra. At the moment I can only distribute it as binary. Please let me know if you need other OS covered.

As soon as I can access some processed spectra in the nmrML, I can compare the processed spectra in nmRPro with the recorded one.  The simplest way to get the process spectra working in nmrML is using the bruker data. The process spectra in nmRPro objects can be accessed through object@Proc@data in case you need this data to export the spectra to nmrML.

Cheers,

Luis

On Thu, Jan 30, 2014 at 12:03 PM, <nm...@googlegroups.com> wrote:

  Today's Topic Summary

Group: http://groups.google.com/group/nmrml/topics

• Editing nmrML.org web pages [1 Update]
• Roadmap to software support / functionality [1 Update]

 Editing nmrML.org web pages

Steffen Neumann <sneu...@ipb-halle.de> Jan 29 08:59PM +0100  

Hi,
 
here is a very basic intro to editing our nmrml.org
web pages. This text is also available in the wiki[1]
 
The website is maintained as a special branch "gh-pages" in the nmrML
repository at https://github.com/nmrML/nmrML/tree/gh-pages .
 
It is a good idea to create some directory (say, nmrML) on your
computer, and in there clone the nmrML repo twice: first nmrML/devel
and nmrML/gh-pages which saves switching forth and back.
 
Because the gh-pages branch is rather small, it is a good idea to clone
only that branch. I don't know if all git clients support that, but the
git command line client support that from version 1.7.10 onwards:
 
git clone -b gh-pages --single-branch g...@github.com:nmrML/nmrML.git
 
If you edit files there, commit and push back to guthub,
the pages GO LIVE IMMEDIATELY!.
 
Yours,
Steffen
 
[1] https://github.com/nmrML/nmrML/wiki/nmrML.org-website-editing
 
 
--
IPB Halle AG Massenspektrometrie & Bioinformatik
Dr. Steffen Neumann http://www.IPB-Halle.DE
Weinberg 3 http://msbi.bic-gh.de
06120 Halle Tel. +49 (0) 345 5582 - 1470
+49 (0) 345 5582 - 0
sneumann(at)IPB-Halle.DE Fax. +49 (0) 345 5582 - 1409


 

 Roadmap to software support / functionality

Steffen Neumann <sneu...@ipb-halle.de> Jan 29 02:38PM +0100  

Hi,
 
here is a summary of what I see how we bring
the software support forward:
 
1) Finalise the <fidData> so that readers/writers
achieve interoperability.
 
2) Get nmRIO into shape to provide enough functionality
for Luis' NMR processing. What I need is a minimal
snippet to create something resembling "processed data",
i.e. looking like a spectrum. No net for "good" processing
just yet. Actually, I just pushed nmRIO-0.2 to github,
which has an idiot's version of a spectrum in the vignette.
 
3) Enable writing of processed data from within nmRIO
into nmrML, so Luis can use this to export
his well processed spectra into nmrML.
 
4a) Get nmRIO into shape to provide enough functionality
for batman. What I need is a minimal example of an nmrML file
that actually has preprocessed data. Otherwise I have to wait
for 2) and 3) to happen.
 
4a) Get nmRIO into shape to provide enough functionality
for rNMR. What I need is a minimal example of an nmrML file
that actually has preprocessed data. Otherwise I have to wait
for 2) and 3) to happen.
 
Does that make sense ?
 
Yours,
Steffen
 
 
 
 
 
--
IPB Halle AG Massenspektrometrie & Bioinformatik
Dr. Steffen Neumann http://www.IPB-Halle.DE
Weinberg 3 http://msbi.bic-gh.de
06120 Halle Tel. +49 (0) 345 5582 - 1470
+49 (0) 345 5582 - 0
sneumann(at)IPB-Halle.DE Fax. +49 (0) 345 5582 - 1409


 

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