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NUTS NMR Processing

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Getting Started with NUTS

Processing Bruker and WINNMR Files

Sample Spectra

Bruker and WINNMR Files with NUTS
bruker.gif (3507 bytes)
blueflexarrow.gif (4093 bytes) nutsp.gif (904 bytes)
This section deals specifically with conversion of WINNMR files in NUTS, specifically, of spectra acquired on Bruker MSL and AMX spectrometers. The conversion of the raw Bruker files with NUTS is straightforward, and not dealt with here.

In the NUTS help files and in the NUTS.INI file, there are a number of switches that can be set for proper conversion of Bruker NMR files. For the purposes of processing the aforementioned types of spectra, the following settings were used:
BRUKER_UNIX_BS = FALSE
RI_ON_IMPORT = TRUE
BRUKER_ASPECT_RI = FALSE

After processing raw Bruker data with WINNMR, the following files exist:
MSL

aaabbb.1r
aaabbb.1i
aaabbb.fid
aaabbb.aqs
aaabbb.fqs
aaabbb.dis
aaabbb.hst
aaabbb.tit
aaa=job no. bbb=proc no.

reals
imaginary
fid
acq parameters
proc parameters
disnmr file
phasing, baseline info
title, comments
AMX

aaabbb.1r
aaabbb.1i
aaabbb.fid
aaabbb.aqs
aaabbb.fqs

aaabbb.hst
aaabbb.tit
It seems that NUTS looks specifically for the file with the extension "dis", which must contain the following parameters:
SFREQ (in MHz)
SPWIDTH (in Hz)
TDSIZE (in bytes)
If these parameters are not present, reading in the fid file will not work properly. It is recommended that only the fid file be processed (not the 1r and 1i files, as there seem to be additional problems with these files which I will not dwell on). So, simply make the following replacements in the "dis" file:
SFO1
SW_h
TD
SFREQ (in MHz)
SPWIDTH (in Hz)
TDSIZE (in bytes)*
* You must multiply TD by 2 (e.g., TD = 1024, then TDSIZE = 2048), otherwise only half of the spectrum is displayed.
From here on, MSL files are easily processed. However, there are problems with AMX files. First, there is no "dis" file. This is rectified by copying the "aqs" file to a "dis" file with the same prefix name, and making the changes above.
There is sometimes an offset problem. The AMX files will have O1 set to the normal offset value for acquiring the spectrum, and SFO1 will be the frequency. In the "fqs" files, there is an SFO1 that may differ from the SFO1 in the "aqs"/"dis" files. By performing the following subtraction:
SFO1(AQS) - SFO1(FQS)
and entering this value as the offset frequency value in the NUTS program (click View, Spectral Parameters, and change the Offset Frequency), the referencing problem is rectified.