Re: [Metabolights-help] MetaboLights Website General Request

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Reza Salek

Oct 24, 2014, 6:32:28 AM10/24/14
to nmrML mailing list, Johnson, Sean
Dear nmrML community,

I would like to bring to your attention, email below by Sean, also cc’ed here that he has converted some of his reference NMR data to nmrML format (to be add to MetaboLights reference layer). This is an excellent examples, thank you again Sean, do you have any comments or feedback for us? Would you be interest in participating in development of the nmrML formats further with us?

I know that we have not covered or priorities 2D NMR yet, but that would next on our agenda :)

Best wishes,


On 24 Oct 2014, at 06:48, Johnson, Sean <> wrote:

Dear Christoph,

I've made the spectra available for download at the following URL:

That file includes structural information in the form of Standard InChI strings, and the spectra are given in multiple different formats (Varian FID files, JCAMP-DX exported from MestreNova, and nmrML generated from the FID files using the web tool).

What's the best way to submit this data? Shall I follow the instructions for metabolomics experiments? Wait for a specific interface to be implemented for the reference layer? or is there some other method that would be better?



Thanks for getting back to me. I'm mostly a bioinformatics person, and I really like the idea of open data and open standards. It seems like for metabolite data, an open system is a tough goal to achieve, and there are many reasons why individual groups may be resistant to it. It's a fascinating issue.

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