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jjhelmus / nmrglue

A module for working with NMR data in Python
BSD 3-Clause "New" or "Revised" License
209 stars 86 forks source link

Determining peak splitting during peak picking? #111

Open danny305 opened 4 years ago

danny305 commented 4 years ago

I am new to NMRglue and I love how intuitive the package is but I can't seem to find how to obtain peak splitting. Is there a known way to find proton peaks that are singlets, doublet, triplets, etc.

jjhelmus commented 4 years ago

nmrglue does not have any special support for detecting peak splitting. If you use a small msep parameter and the downward algorithm the nmrglue.analysis.peakpick.pick function should find the multiple components of well defined doublets, triplets, etc.

Additionally, the nmrglue.analysis.linesh.fit_spectrum can be used to fit a multiplet provided the appropriate starting parameters for the individual components are provided. It may be necessary to bound some of the parameter to ensure the peaks do not drift to other locations in the spectrum.