The Schulz Lab

MACE - Mass Spectra for Chemical Ecology

An open access data repository of EI-MS spectra useful for Chemical Ecology

Mass spectral libraries of EI-mass spectra are an important tool in the identification and structure elucidation of natural products by GC/MS, a typical task in Chemical Ecology. Unfortunately, spectra of new compounds are usually only available as figures even in recent publications, making it tedious to keep track of them and difficult to integrate them into user libraries. We therefore decided to start to publish here downloadable high quality spectra not found in common databases as a collection in a simple format that can be integrated into local spectral databases. This is the MACE database.

The spectra originate mostly from original publications, referenced in each entry. The spectra are from compounds that were synthesized, isolated or which structure was unequivocally established by other methods. The focus is on compounds not already published in widespread commercial databases such as NIST 13 or Wiley 7 at the time of publication. MACE is therefore an add-on database of high quality EI-mass spectra. The Compound List will be continuously extended, hopefully with spectra submitted by other groups. We started with compounds from our own group, but other additions are very welcome. Submitted spectra will be checked for quality and added to MACE.

The spectra in MACE were obtained by GC/MS machines in EI-mode at 70 eV. Spectra are provided as simple text files, using the NIST .msp data format, readily importable into mass spectral databases via the NIST MS Search program. The following tags are incorporated into the Comments field of the spectra: RI, Phase, Mode, Compound_class, Reference, Contributor, License, Smiles, CAS, Spectrum_id, Source. The spectra can also imported into other systems than NIST. The spectra can be freely distributed for non-commercial use according to the creative commons license given below. This means that if a spectrum is used in a publication, reference to original publication, given in the spectrum entry via the doi number, must be made. The complete MACE library text file can be downloaded from the research data repository of TU Braunschweig, thus ensuring long-term data storage. The MACE collection will be updated from time to time, using release numbers.

The focus of the spectra is on compounds useful in Chemical Ecology and related fields, such as pheromones, defense compounds, plant volatiles, microbial volatiles, non-polar lipids and others. We are aware of public mass spectral repositories such as Massbank or GNPS and others. Cooperation with these repositories is planned. Nevertheless, users may find a dedicated library useful. Furthermore, we try to allow easy use, simple structure to keep entry barriers low, as well as simple maintenance by us.

The mass spectral data and more information can be found at the data repository site: mace_r1

MACE can be reached via Email: mace@tu-braunschweig.de

There is a twitter account on which news will be released.

Contribute to MACE: Guide for the contribution of spectra to MACE and the .mace-format.

Integrate MACE: into MSSearch: Import MACE into MSSearch.

Stefan Schulz, Anton Möllerke