Dear Olivier, The issue, I would assume, is that you have used Bruker Topspin or XWinNMR and have not taken a difference in the ncproc parameter into account. This can be seen in the replicated spectra of 'T2_32ms1': Assignment w1 w2 Data Height L3N-HN 122.461 8.416 2901924 I8N-HN 116.473 7.845 367875 G9N-HN 115.613 8.139 390567 E10N-HN 118.029 8.243 570286 G12N-HN 113.878 7.570 351431 E14N-HN 114.407 8.855 599796 T15N-HN 107.526 7.683 410404 S17N-HN 112.398 8.680 371010 D18N-HN 123.107 7.708 537122 Y19N-HN 119.260 7.776 485032 and 'T2_32ms2': Assignment w1 w2 Data Height L3N-HN 122.457 8.415 84734 I8N-HN 116.457 7.847 11680 G9N-HN 115.598 8.140 12639 E10N-HN 118.017 8.245 19195 G12N-HN 113.852 7.571 9156 E14N-HN 114.386 8.856 14600 T15N-HN 107.482 7.680 9844 S17N-HN 112.405 8.681 9324 D18N-HN 123.113 7.710 14935 Y19N-HN 119.250 7.777 13343 'ncproc' is a Bruker specific spectra intensity scaling factor (relating to the retarded and ancient integer format storage in the ser FID file). My guess is that the ncproc value difference between the 2 spectra is 5! If this is not the case, I have absolutely no idea why the second data set is 30 to 40 times (ncproc diff of 5 is 2**5 times = 32) smaller than the first. This is where the errors in peak height are determined from, hence the error is orders of magnitude bigger than the values themselves. I hope this information helps. Regards, Edward On Tue, Jul 21, 2009 at 11:52 AM, Olivier Serve<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
URL: <http://gna.org/bugs/?13993> Summary: Not reasonnable R2 fitting calculation time Project: relax Submitted by: oserve Submitted on: mardi 21.07.2009 à 09:52 Category: relax's source code Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: 1.3.3 Operating System: GNU/Linux _______________________________________________________ Details: Hi, Using my data (sparky format) to extract R2 from the relaxation experiments and the relaxation fitting sample script provided with relax, I have an unexpected behaviour. First the calculation time is really long (4~5 ) hours on a recent 2.66 Ghz Xeon, and finally error estimation is very high. I am even more suprised that, it worked perfectly with T1 data. NMRViewJ gave also coherent results for both T1 and T2 experiments. I joined a archive containing the peak list files (reduced to 10 residues), a pdb file and the modified relax script. I hope it can be fixed, I would like to use relax for the analyis of relaxation data of course. Thank you for your help Best regards, Olivier Serve _______________________________________________________ File Attachments: ------------------------------------------------------- Date: mardi 21.07.2009 à 09:52 Name: bug-relax.tar.gz Size: 66 ko By: oserve <http://gna.org/bugs/download.php?file_id=6235> _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?13993> _______________________________________________ Message posté via/par Gna! http://gna.org/ _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list relax-devel@xxxxxxx To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel