Hi, I have previously talked about data set consistency. For example see the post at https://mail.gna.org/public/relax-users/2007-06/msg00001.html in which a few reasons for inconsistencies have been explained. I have, from experience, noticed that small changes in protein concentration can change the collected relaxation rates significantly - most likely because of packing interactions. All samples should essentially be identical in all respects for the relaxation rates to be compared. And the temperate should always be fine tuned between experiments and spectrometers using methanol (and always checked later on if there is a large time between collecting the same experiment). Therefore these tests would be quite useful. Data consistency is essential for the model-free results to be correct (as well as reduced spectral density mapping, SRLS, etc.) as this affects both the optimisation and model selection and can result in artificial motions appearing. However I don't know how these test would currently fit within relax. Maybe a new type of analysis should be created for this (see the pipe.create() user function in the 1.3 line or the run.create() user function in the 1.2 line). These ideas should all go into the 1.3 line (via a branch) as the 1.2 line is stable and no new major features will be added to this code. What are the ideas you have been playing with? Cheers, Edward On 6/15/07, Sebastien Morin <sebastien.morin.1@xxxxxxxxx> wrote:
Hi everyone During the last months, I was astonished to realize that some spin relaxation data I had acquired at different fields were not consistent between each other. The way I realized that was by seeing discrepancy between J(0) values calculated with those different datasets. I looked a little bit in the litterature and found some interesting consistency tests in a paper by Fushman (Fushman et al., JACS, 1998, 120:10947-10952). This paper present 2 consistency tests to compare datasets from different magnetic fields / samples / time / etc. I think it would be interesting to implement those simple tests in relax so the user can, before trying to fit their data, know the quality of those... Regrettably, very few people look at the consistency of their datasets before analysis... The underlying principle is the same as when looking at consistency for J(0). Thus, I think that those two tests and a J(0) test should be implemented altogether... I'll try to work a bit on this. Mimicking the code for spectral density should be a good starting point. Am I right ? Do you see any value in those tests ? Cheers Sébastien :) _______________________________________________ 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