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MACE - Mass Spectra for Chemical Ecology (Release 3)

ORCID
0000-0002-4810-324X
Affiliation/Institute
Institute of Organic Chemistry
Schulz, Stefan;
Affiliation/Institute
Institute of Organic Chemistry
Möllerke, Anton

Mass spectral libraries of EI-mass spectra are an important tool in the structure elucidation of unknown natural products by GC/MS. Unfortunately, published spectra of many compounds are usually only available as figures, making it almost impossible to integrate them into local user libraries. We therefore publish here a library of high-quality downloadable mass spectra in text format that can be integrated into local spectral databases of interested researchers. The spectra originate from publications, referenced in the entries, and are mostly not found in the common commercial databases NIST 17 at the time of publication.
Compounds will only be integrated if the spectra are from synthetic or isolated material or are otherwise unequivocally proven, including their derivatives. Entries are checked for validity before integration into the database. The compound list will continuously be extended with spectra submitted by the community. Submission of additional spectra is encouraged via email. Publication of the data will make use of revisions, released irregularly.
The focus of the spectra is on compounds useful in Chemical Ecology, microbial volatiles and non-polar lipid research, but the spectra may be helpful also in related areas such as food chemistry or metabolomics.
The content is a focussed add-on library of high-quality mass spectral data for use in GC/MS.

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