Jean froment nilu dev

[JeanFromentNILU]

Hi,
we are submitting our first batch of high-resolution EI spectra from NILU. Let me know if anything is wrong in the spectra formatting and I will change them accordingly.

If all goes alright, more spectra will follow from us.
Best
Jean

[meier-rene]

Hi Jean,
thank you for your contribution. There are a few things we need to fix in your data. But first of all I would like to put you (or better your institution) in our list of contributor. I will put a line into our table like this:

| NILU | NILU | Norway | NL | |
Is NILU an abbreviation? I could not find anything in a quick search.

[meier-rene]

So, I just found a note from Tobias, that a contribution is coming soon. #240 There are also more information about NILU. I change the information to:

| NILU Research Group | The Climate and Environmental Research Institute NILU | Norway | NL | |

I hope that's correct.

[meier-rene]

I had a quick view on your data and I have a question: Are you using any software or pipeline to produce your data? If yes what are you using?
I found some issues with formatting and some issues with the data itself

First the data issue: There are multiple files with a high number of peaks like NILU/MSBNK-NILU-NL0009.txt. A high number of peaks is not a mistake but in this case there are somehow issues with duplicates in the peaklist. At least there are duplicates in the mz dimension of the data. This might be a precession issue. Could you please comment on this. We need to find a solution for this, because multiple peaks with the same mz value are not allowed in MassBank. In general we prefer the data deposited in centroid mode. To what detail this centroidisation is done is up to the contributor. Im not an expert in GC data and I can not say what level of detail is actual meaningfull.

[JeanFromentNILU]

Hi, thank you very much for your emails. Could you please not put "The Climate and Environmental Research Institute NILU" we have stopped using this name now it's just NILU. You first suggestion was better.

Regarding the spectra processing, we are using MS-DIAL. You are correct that MSBNK-NILU-NL0009.txt has strange spectra. I will re-process the musk standards with a higher mass slice width and mass accuracy. Anything else to fix before re-submitting?

Thanks for your help
Jean

[meier-rene]

This PR has been superseded by PR #268. Closing.