Dear Karin. Thank you for your last feedback.
You are absolutely right. relax can indeed read NMRView type of files. My last comment on this was an error. I have produced a Tutorial page for you on the wiki: http://wiki.nmr-relax.com/Tutorial_for_R1/R2_Relaxation_curve-fitting_analysis_from_NMRView_files Under the point: Run analysis in relax GUI You can expand "the script" code by clicking "show" in the right side. These small snippets of codes is there to help reading "many" files. This is tedious work, when this is done manually. As I don't have all the files, I cannot test any further from this. Let me know how it goes. :) Best Troels 2016-03-31 22:35 GMT+02:00 Troels Emtekær Linnet <tlin...@nmr-relax.com>: > Hi Karin. > > Thank you for the file. > > The problem is, that relax currently does not recognize the file type of > NMRView. > > But the files contains all the information we need. > > We then have 2 options. > > 1) Either to make some custom scripts, that can convert the files to a > format that relax understands > 2) Or develop relax to understand NMRView files. > > My problem is, that I cannot find any documentation of the file type. > Can you help me with this? > > I am starting to writing down notes, so I can make a tutorial. > > ---- > > This message can be found at: > http://thread.gmane.org/gmane.science.nmr.relax.user/1874 > > Similar Tutorials for R1 can be found here: > http://wiki.nmr-relax.com/Main_Page > http://wiki.nmr-relax.com/Category:Tutorials > > http://wiki.nmr-relax.com/Tutorial_for_R1/R2_Relaxation_curve-fitting_analysis_on_varian_recorded_as_fid_interleaved > > This does not cover the current problem. > Relax cannot read NMRView *.xpk files. > > A similar problem can be seen here: > > http://wiki.nmr-relax.com/Tutorial_for_sorting_data_stored_as_numpy_to_on-resonance_R1rho_analysis > > We need to make modifications. > The whole list of files is: > > R1-methyl_hRGS4_20C_pH7_Mar2016_0ms > R1-methyl_hRGS4_20C_pH7_Mar2016_10msa > R1-methyl_hRGS4_20C_pH7_Mar2016_10msb > R1-methyl_hRGS4_20C_pH7_Mar2016_30ms > R1-methyl_hRGS4_20C_pH7_Mar2016_50ms > R1-methyl_hRGS4_20C_pH7_Mar2016_70ms > R1-methyl_hRGS4_20C_pH7_Mar2016_90msa > R1-methyl_hRGS4_20C_pH7_Mar2016_90msb > R1-methyl_hRGS4_20C_pH7_Mar2016_110ms > R1-methyl_hRGS4_20C_pH7_Mar2016_130ms > R1-methyl_hRGS4_20C_pH7_Mar2016_150ms > R1-methyl_hRGS4_20C_pH7_Mar2016_170ms > R1-methyl_hRGS4_20C_pH7_Mar2016_190ms > R1-methyl_hRGS4_20C_pH7_Mar2016_210ms > R1-methyl_hRGS4_20C_pH7_Mar2016_250ms > > Each file has a structure like this: > > ------------------------------------------------------------------------ > label dataset sw sf > H1 C13 > R1-methyl_hRGS4_20C_pH7_Mar2016_0ms.nv > 1500.2322998 3328.125 > 599.802978516 150.824996948 > H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J > C13.U vol int stat comment flag0 > 0 {75.HG11} 1.03960 0.03402 0.08416 ++ {0.0} {} {75.CG1} 21.00886 0.34258 > 0.60154 ++ {0.0} {} 2.09171414375 0.0213 0 {} 0 > 1 {75.HG21} 1.04055 0.03307 0.07450 ++ {0.0} {} {75.CG2} 20.65424 0.20240 > 0.50941 ++ {0.0} {} 1.69693529606 0.0198 0 {} 0 > .... > ------------------------------------------------------------------------ > > This is 19 Columns of data. > > The first line describes what datatypes is to be found in the following > lines. > Here: > Line 1 is the label of nucleus > Line 2 is the dataset from where the file is created from > Line 3 is the Sweep (Spectral) Width [sw] in Hz > Line 4 is the Nuclear magnetic resonance frequency at the given > spectrometer field. In MHz. > > Then follow a line of header description. > H1.L must be the label for the H1. Residue 75, proton HG11 > Then follows .P, .W and .B, which I don't know what it is? > The same for, .E, .J and .U. > Then comes for carbon C13. > > Ind the end, there must be the (vol) volume integration intensity and the > (int) the top point intensity? > > For determination of the errors of the intensity, I see that you have 2x > duplicated spectra (10ms, and 90ms.) > Is this what you wan't? Or do you want to measure the RMSD of the > background noise? > See: > http://wiki.nmr-relax.com/Spectrum_error_analysis > http://wiki.nmr-relax.com/RMSD > > Can you elaborate on: > .P, .W and .B > or .E, .J and .U. ??? > > Best > Troels > > > > > > 2016-03-29 11:03 GMT+02:00 Troels Emtekær Linnet <tlin...@nmr-relax.com>: > >> Hi Karin. >> >> Can you provide the header or say 10 first lines of one of the files? >> >> Is the above the list of files used for the experiment? >> >> Best >> Troels >> >> 2016-03-25 0:47 GMT+01:00 Crowhurst, Karin A <karin.crowhu...@csun.edu>: >> >>> Hello, >>> >>> >>> I am new to Relax and have been trying to setup my R1 relaxation >>> analysis using the Relax GUI (4.0.1). My input files come from NMRView. I >>> opened all the files under "The file name(s)" menu - they all have .xpk >>> extensions (an example is R1-methyl_hRGS4_20C_pH7_Mar2016_0ms.xpk). I then >>> provided a set of spectrum ID string names that matched the filenames >>> (minus the .xpk extension - an example is >>> R1-methyl_hRGS4_20C_pH7_Mar2016_0ms). When I try to continue from that >>> window I get the following error: >>> >>> >>> RelaxError: Spectral data corresponding to the ID string >>> '['R1-methyl_hRGS4_20C_pH7_Mar2016_0ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_10msa', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_10msb', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_30ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_50ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_70ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_90msa', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_90msb', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_110ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_130ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_150ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_170ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_190ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_210ms', >>> 'R1-methyl_hRGS4_20C_pH7_Mar2016_250ms']' does not exist. >>> >>> >>> >>> Please help! >>> >>> >>> Thanks, >>> >>> Karin Crowhurst >>> >>> _______________________________________________ >>> relax (http://www.nmr-relax.com) >>> >>> This is the relax-users mailing list >>> relax-users@gna.org >>> >>> 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-users >>> >> >> > _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list relax-users@gna.org 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-users
