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 _______________________________________________ nmr-relax-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/nmr-relax-users
