Hi Edward I was in contact with Bruker about the conversion of the errors of T1/T2 to R1/R2. I was not aware of the 'Propagation of Uncertainty'.
He was recalculating his fits of T1/T2 for R1/R2 and compared the errors. They were exact for 5 decimal places. So we could simply calculate the error of R1/R2 as follows: Rx = 1/Tx errRx = R * errTx/T This should be simple to implement! Cheers Michael Am 19.10.2010 22:46, schrieb Edward d'Auvergne: > Hi Micheal, > > I've had a look at the PDC files, and there are 2 issues we need to > deal with (that I can see for now). Firstly Bruker is reporting T1s > and T2s. That in itself is not a problem as it is easy to convert to > R1 and R2 - an essential step in using the data. The problem is with > the errors, you can't simply invert them! There is no way to convert > these T1 and T2 errors into R1 and R2 errors that I know of. So I > would suggest that we need to recalculate the R1 and R2 and obtain the > errors by Monte Carlo simulations. This can be done easily as the PDC > files contain all that is needed. Maybe we need to talk to Bruker > about this. > > The second is, how does Bruker calculate the errors? We will have to > ask them. For a data analysis, errors are just as important, or maybe > even more important than the data itself. So they need to be properly > estimated using the gold standard of Monte Carlo simulations - without > question. For the R1s and R2s, the errors is obviously come from the > duplicated spectra. But for the NOEs, it is totally unclear where the > errors come from. For the NOE, the error can be directly calculated - > no MC sims required - but where do they get their estimate of the > base-plane noise? We really need to be certain where the NOE errors > in the PDC file come from. > > Regards, > > Edward > > > > > On 7 October 2010 07:35, Michael Bieri<[email protected]> > wrote: > >> URL: >> <http://gna.org/task/?7180> >> >> Summary: Import of BRUKER Protein Dynamic Center Protject >> Project: relax >> Submitted by: michaelbieri >> Submitted on: Donnerstag 07.10.2010 um 16:35 >> Should Start On: Donnerstag 07.10.2010 um 00:00 >> Should be Finished on: Donnerstag 07.10.2010 um 00:00 >> Category: relax's source code >> Priority: 1 - Later >> Status: In Progress >> Privacy: Public >> Percent Complete: 0% >> Assigned to: michaelbieri >> Open/Closed: Open >> Discussion Lock: Any >> Effort: 0.00 >> >> _______________________________________________________ >> >> Details: >> >> BRUKER is developing a Protein Dynamic Center (PDC). This program will have >> an interface with relax, so data collected with TopSpin and NOE, T1 and T2 >> values calculated by PDC can be imported into relax and analyzed. >> >> An import function has to be created for the prompt and GUI interface. In >> addition, the PDC manual has to be corrected (see attachment chapter 8). >> >> The manual, T1, T2 and NOE sample data are attached. >> >> >> >> _______________________________________________________ >> >> File Attachments: >> >> >> ------------------------------------------------------- >> Date: Donnerstag 07.10.2010 um 16:35 Name: testT1.txt Size: 23kB By: >> michaelbieri >> >> <http://gna.org/task/download.php?file_id=10640> >> ------------------------------------------------------- >> Date: Donnerstag 07.10.2010 um 16:35 Name: testT2.txt Size: 23kB By: >> michaelbieri >> >> <http://gna.org/task/download.php?file_id=10641> >> ------------------------------------------------------- >> Date: Donnerstag 07.10.2010 um 16:35 Name: testNOE.txt Size: 8kB By: >> michaelbieri >> >> <http://gna.org/task/download.php?file_id=10642> >> >> _______________________________________________________ >> >> Reply to this item at: >> >> <http://gna.org/task/?7180> >> >> _______________________________________________ >> Nachricht geschickt von/durch Gna! >> http://gna.org/ >> >> >> _______________________________________________ >> relax (http://nmr-relax.com) >> >> This is the relax-devel mailing list >> [email protected] >> >> 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 >> >> > > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] 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
