Dear Edward,
I used CCPN for my spectra and exported a CCPN peak list, which contains
all relaxation planes and peaks in the same file (my data is acquired as
a pseudo 3D). I wrote a python converter, which writes out sparky format
peak lists and the sequence file. I then use these for the input to relax.
Best wishes,
Mark
On 16/02/2022 23:00, Edward d'Auvergne wrote:
On Wed, 16 Feb 2022 at 23:19, Mark Bostock <[email protected]> wrote:
Dear Hendrik,
I have not used Relax for T1/T2/NOE data (I assume you are planning to do
model-free analysis). However, for CPMG analysis I have the following formats
for my input files:
Peak intensity files:
Assignment w1 w2 Data Height
ASP2N-HN 8.560 122.651 2.98553e+08
SER3N-HN 8.425 116.521 2.47809e+08
THR4N-HN 8.358 115.634 2.42621e+08
SER5N-HN 8.264 117.706 2.65439e+08
Sequence file (no headers):
2 Asp
3 Ser
4 Thr
5 Ser
In the relax script this is loaded as:
# Load the sequence.
sequence.read('sequence.txt', dir=DATA_PATH, res_num_col=1, res_name_col=2)
I hope this helps. The sequence file format seems to be quite different. The
variable number of spaces between your first and second columns may cause
problems.
Hi Mark,
Thanks for replying! Did you use Sparky directly or CCPN export as
well? Maybe it is time to add support for CCPN peak lists. Note that
after 2 decades and hundreds of relax users throwing all sorts of data
at it, the handling of different file formats and conventions by relax
is now no problem at all and is mostly automated. The relax design
philosophy is that the user is never wrong, or never has incorrectly
formatted data ;) In the later case, a carefully crafted RelaxError
message is used to fully explain the issue.
Cheers,
Edward
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