JEOL (jdf) Metabolomics data and mixture analysis in CCPNMR

Analysis Version 3
1

Dear CCPN community,

I have a question I have a dataset acquired on a JEOL system. Is it possible to import the JEOL processed spectra and to run a mixture (metabolomics) analysis?

Thanks in advance

Best regards

Angelo

2

Hi,

I’m afraid I don’t think we’re able to read JEOL data at the moment. I’ll check at our meeting tomorrow what the state of play is, as we do plan to make this possible.

First of all, we need the file format specification etc. and I can’t remember whether we have that yet or not. I think we may, so with any luck, perhaps we can get onto this relatively soon.

Vicky

3

So it looks as though we have already made a start on this, but the data format seems even more unusual (and dare I saw random!?) than others. We could do with a few more spectra (1D, 2D and 3D) to test things with and finalise the way in which we import the data. So if you were willing and able to share some spectra with us, that would really help.

What we are after is annotated spectra, so the full (processed) data files as well as any other metadata available (carrier frequencies, sweep widths, referencing etc.) and ideally also a (pdf) printout of the full spectrum so we know what it is expected to look like!

Anyone able to share any data with us, please be in touch with us at support@ccpn.ac.uk.

Thanks!

4

Hi Vicky

we sent an email at support@ccpn.ac.uk whit all the spectra requested, but we didn’t received any reply yet. Did you received the email properly?

Best regards
Marta

5

Hi Marta,

I think I’ve just sent a reply to your colleague, actually. Been slightly behind with the support e-mails due to the workshop yesterday. Thanks for the data and we’ll try and make some progress on reading JEOL spectra.

Vicky

6

Perfect, thanks a lot

best regards
Marta