Analysing Fourier Transform Infra Red Spectroscopy data in KNIME

Groups Cheminformatics
1

Hi there.
Does anyone know of any workflows, posts, literature or extensions relating to pre-processing and analysing of Fourier-Transform Infra Red spectroscopy data using KNIME?

The nearest I can find are the Mass-Spec or HCS nodes but they don’t quite work for this data.

I’m guessing there will be some R-libraries for this purpose but that means learning how to use R…

Just a long-shot but if anyone knows of anything please let me know…

Thanks in advance!
Mike

2

Hi Mike,
I guess this book might be a good place to start

Also found this R library
https://cran.r-project.org/web/packages/ChemoSpec/index.html

Hope it helps.
Best,
Daria

3

Did you find anything regarding this inquiry?
Rana