Fellow AMMRL'ers
My synthetic chemists are fond of writing papers in which they include
experimental sections incorporating 1-D NMR data. They like to note position
of resonance in ppm, structure of the peak (s, d, t, m, . . .), and coupling
constant in Hz. They claim that extracting this information from spectra
(even with peak-picking and line-lists) is tedious and time-consuming. They
would like to have some sort of method of extracting this information into
charts or tab-delimited text or any other similar format with a minimum of
human input.
It seems to me that they are not alone, and that this would not be an
especially hard problem to solve by automating to a greater or lesser degree
(with more or less reliability), and that this work may already be done. (In
fact, I may have already thrown away an ad describing a program with exactly
these capabilities.)
Does anyone out there know of a program that already has something like this
built in? Perhaps someone has already written a script or macro for MacFID
or Vnmr that analyzes line-lists and determines peak positions, probable
structure of peaks based on coupling constants and comparative heights
(allowing for some degree of error), and saves this information to a file?
Am I missing some features already available to me that should be obvious?
Am I asking too much?
Any help would be appreciated. Please post directly to me and a summary will
be posted to the full AMMRL.
Thanks,
-Pat W.
Patrick Wheeler
NMR Laboratory Manager
Isis Pharmaceuticals
2280 Faraday Ave.
Carlsbad, CA 92008
619-603-3801
pwheeler@isisph.com