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Open Data for mass spectrometry?

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Is there online OpenData around mass spectrometry, and in particular EI (or other) mass spectra of organic molecules? I know of the NIST Chemistry WebBook, but do not believe that data can be redistributed.

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2 answers

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baoilleach [ Admin ]

From Tobias Kind:

If you talk about reference spectra with annotated structures. Few very few. In principle none, considering that there should be millions of datasets: These are services were you can download MS data for free:

1) http://csbdb.mpimp-golm.mpg.de

2) http://fiehnlab.ucdavis.edu:8080/m1

3) https://proteomecommons.org/data-browse.jsp

4) http://peptide.nist.gov

Many other useful services only allow online queries, they are free to use but you can not bulk download data. There are other small databases, for EI-MS and MS/MS. My library will be free after publications (CC-BY).

NN comments
chem-bla-ics
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Why did Tobias not use his account on this site?

baoilleach
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I don’t know…? I forwarded the link to the question, and he emailed me his reply.

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