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jjhelmus / nmrglue

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

Question #63

Closed guykl closed 7 years ago

guykl commented 7 years ago

Hi, I have many 1H NMR files from a bruker machine, and I am looking for specific compounds. Is it possible to use nmrglue to search through files for specific peaks? For example: search for a triplet at 4.01 in 20 different 1H spectra and tell in which spectrum this exists?

Thanks, Guy

jjhelmus commented 7 years ago

nmrglue does not have this type of analysis as a build in function. I script that performed such a search could be written in Python and using the reading, processing, and analysis functions in nmrglue would help but a no "turn key" solution to finding peaks at a specific location is provided by the package.