[#5264] calibration lost after readBruker( )...a possible solution

Date:
2014-01-13 17:41 Priority:
3

State:
Open

Submitted by:
Gonçalo Graça (ggraca) Assigned to:
Nobody (None)

Hardware:
PC Product:
None

Operating System:
Windows XP Component:
None

Version:
None Severity:
minor

Resolution:
Works For Me

URL:

Summary:
calibration lost after readBruker( )...a possible solution

Detailed description
Although batman does not seem to need this calibration to work, I found the 'readBruker' function very handy very handy to import data for multivariate analysis. Therefore I found a solution for the previously mentioned 'problem'. As attachment to this comment I include an R function that 'calibrates' the spectra in a data matrix (M) created by reading NMR with the batman funtion readBruker: M<-readBruker('brukerDataDir'). This funtion searches for the local maximum in a region provided by the user (for instance containing the TSP singlet, or any other suitable calibrant) and then calibrate all spectra according to it. The usage: M<-calibr(M,index1,index2). Index1,index2 are the matrix row indexes corresponding to the left and right limits of the region containing the calibrant peak.

Comments:

Message
Date: 2014-02-28 20:43 Sender: Gonçalo Graça Thank you Jie. As a matter of fact, since I don't add TSP to my samples use it in to align alpha-glucose doublet to 5.22 (depending on the sample) or formate to 8.45 ppm, which is a little less reliable that the former in terms of chemical shift stability.
Date: 2014-02-28 13:59 Sender: Jie Hao Thanks a lot for your input. This function should be useful when a reference peak like TSP is not aligned to 0 ppm.

Attachments:

Size	Name	Date	By	Download
805 bytes	calibr.r	2014-01-13 17:41	ggraca	calibr.r

Field	Old Value	Date	By
File Added	2556: calibr.r	2014-01-13 17:41	ggraca