 |
 |
Hello, (1) What is the varied parameter? If you are getting a "?" then Analysis is not recognising that name for some reason. I wouldn't be surprised if Analysis does not pick this up from the Bruker file (which is not to say it shouldn't!). (2) It looks like this DeleteSeries Point is only allowed for non-pseudo series (so where there is one data file per plane). This is just a technical point, but likely that's not an easy fix. (3) Yes, undo (!). I can see that there is no option for just re-grouping one and it looks like this is also slightly non-trivial (the grouping starts from the reference peaks but here is no connection from the group of peaks that are fit back to the corresponding reference peak). (4) I think the only thing that works here is that you can set the position to be at the reference peak position by setting the tolerances to 0, but obviously that is not the same as averaging all the fit peak position in the planes (which I think is what you are wanting). (5) I don't even know how to calculate this but possibly someone can tell me (!). But I'm not sure how much we parse those Topspin lists in any case. These are actually good things to hear about so that we know what to add in Analysis v3 fitting. The position averaging looks like the one potentially tricky issue. Well, the parsing of Bruker files is lower down code than Analysis, so I'm not sure if that will get done (well, assuming it is not currently!). (The fitting in Analysis v3 will be in Python so it will also be easier for people to add equations.) Wayne On 20 Oct 2013, at 17:50, SUBSCRIBE CCPNMR Sebastian Schulz <[log in to unmask]> wrote: > Hi all, > I loaded a pseudo3D 15N T1 Relaxation HSQC into CCPN. I have several remarks and questions regarding the Relaxation analysis in Analysis: > > 1) when I load the delays from Brukers vd-(variable delay) list, Analysis does not recognize the units. In the 'Experiment:NMR series' menu there is a '?' for the unit and I cannot change it to something else. Still, fitting the data works perfectly. Is it bug? > > 2) Is there a way to exclude one or several seriespoints? The 'Delete Series Point' button in the 'Experiment:NMR series menu' is not clickable... > > 3) Once I fit the Relaxation data, I can exclude datapoints for individual fits in the 'Fit Graph'-window: however, there is no button to undo the deletion. Refitting the data using 'Group & Fit Peaks' or 'Re-fit All Groups' included the data again, but did this for all residues. > > 4) I would like to extract the Intensity for a given peak at the exact same position along the entire time axis. This position should be at the average of the peak maxima of one peak along the time axis (as proposed by d'Auvergne). However, whatever I tried, I did not manage to keep the position of the peak fixed in the 'Group & Fit Peaks'-routine of the 'Data Analysis:Follow Intenstiy Changes' menu. Furthermore I could not specify individual peak lists to the HSQCs in the pseudo3D. > > 5) Is there a way in Analysis to calculate the delays for a T2 Experiment from the vc-(variable counter) list for the CPMG field in Topspin? > > > I hope these were not too many questions :-) CCPN Analysis is a great programm, thanks! > Dominic