Hi Edward.
When you generate NMRPipe series tab file, you need to have
a file with the spectral points.
See example here:
http://wiki.nmr-relax.com/NMRPipe_seriesTab
VARS INDEX X_AXIS Y_AXIS X_PPM Y_PPM VOL ASS
FORMAT %5d %9.3f %9.3f %8.3f %8.3f %+e %s
1 246.658 18.268 9.932 128.374 +7.000000e+05 W62NE1-W62HE1
2 321.698 30.994 9.419 127.066 +7.000000e+05 L10N-L10HN
3 320.089 55.737 9.430 124.523 +7.000000e+05 V6N-V6HN
It is the X_AXIS and Y_AXIS spectral points that is essential to make
the summation correct.
And it will just snap the assignment in the last column, without any
check (As far as I know.)
If you use SPARKY to export your file, you should get the assignment
as seen above.
And you get the Y_AXIS X_PPM Y_PPM.
You can calculate X_AXIS Y_AXIS, if you extract information from use
of nmrpipe "head" on the .ft2 file
But here comes the trouble. Different NMR program can export in SPARKY
like format, but always a little
different. So, until now, I keep it in SPARKY format.
Best
Troels Emtekær Linnet
2013/8/2 Edward d'Auvergne <edward@xxxxxxxxxxxxx>
Hi Troels,
I'm getting through you patches and have applied the first two. These
are ok. I have an issue with
0003-The-ID-of-spins-in-seriesTab_multi.ser-was-not-forma.patch though
(git hash f49b4f096773cb2f7ecb70293122e03b0b40e889). It says that you
are changing the seriesTab_multi.ser file's 'ASS' column format to
that of Sparky. Why is this so? Is there an NMRPipe seriesTab format
which is different from Sparky? If so, we should support that.
Cheers,
Edward
On 2 August 2013 17:29, Troels E. Linnet
<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
Follow-up Comment #53, sr #3043 (project relax):
Multi colums import now supported.
Note, I made it possible to autogenerate spectrum ID's, if
spectrum_id='auto' for the function:
spectrum.read_intensities(file="seriesTab_multi.ser",
dir=status.install_path
+ sep+'test_suite'+sep+'shared_data'+sep+'peak_lists', spectrum_id='auto',
int_method='point sum')
(file #18619)
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Re: [sr #3043] Support for NMRPipe seriesTab format *.ser