https://github.com/jcaperella29/processing-nmr-data-with-r

A script for processing NMR data using R. The script outputs a csv with the entire processed spectra as well as a text file containing some of peeks .The later can be used to map the peeks to chemicals..https://bmrb.io/ can be used to perform such annoation
https://github.com/jcaperella29/processing-nmr-data-with-r

Last synced: 3 months ago
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A script for processing NMR data using R. The script outputs a csv with the entire processed spectra as well as a text file containing some of peeks .The later can be used to map the peeks to chemicals..https://bmrb.io/ can be used to perform such annoation

• Host: GitHub
• URL: https://github.com/jcaperella29/processing-nmr-data-with-r
• Owner: jcaperella29
• Created: 2024-04-01T14:50:33.000Z (about 1 year ago)
• Default Branch: main
• Last Pushed: 2024-04-01T15:25:51.000Z (about 1 year ago)
• Last Synced: 2024-04-02T16:07:34.606Z (about 1 year ago)
• Language: R
• Homepage:
• Size: 5.86 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# processing-NMR-data-with-R

A script for processing  NMR data using R. The script outputs a csv with the entire processed spectra as well as a text file containing some of peeks .The later can be used to map the peeks to chemicals.

First needed libraries are imported and the samples are extracted.

then the data is processed  using the  "Rnmr1D" package 

the spectra is then ploted using a stacked plot

Then normlization and clustering is performed. The clustering is by concentration in ppm.

The clustering results are  then plotted.

Next PCA is performed 

Finally resutls are exported