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 <NO-REPLY.INVALID-ADDRESS@xxxxxxx> 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 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