Arbeitsgruppe
Prof. Dr. Stefan Schulz

The mass spectral data and more information can be found at the data repository site: mace_r6

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

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

A Description of MACE.

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

The spectra are mostly taken from original publications, which are referenced in each entry. The spectra are from compounds that have been synthesized or isolated, or whose structure has been unambiguously determined by other methods. The focus is on compounds that are not yet published in the widely used commercial database NIST 17. MACE is therefore an add-on database and is designed as a community effort with open access. The Compound List will be continuously expanded with spectra submitted by others and by our group. Further contributions are very welcome. Submitted spectra will be checked for quality and added to MACE.

The spectra in MACE were obtained by GC/MS instruments in EI mode at 70 eV. A small set of spectra obtained by GC/Orbitrap is available separately. The spectra are provided as simple text files using the NIST .msp data format, which can be easily imported into mass spectral databases using the NIST MS Search program. The data are now also available as a complete MSSearch library with structures and in Shimadzu format (without structures). Additional information is provided using predefined fields and special tags included in the Comments field of the spectra. The spectra can also be imported into non-NIST systems. They may be freely distributed for non-commercial use under the Creative Commons license below. If a spectrum is used in a publication, it must be referenced to the original publication, which is listed in the spectrum entry by the doi number. The complete files of the MACE library can be downloaded from the Leopard Research Data Repository of the TU Braunschweig, thus ensuring long-term data storage. The MACE collection will be updated from time to time using release numbers. Individual spectra of compounds can be displayed by clicking on a compound structure on this website.

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 spectrometry repositories such as Massbank or GNPS. Nevertheless, users may find a dedicated library useful. We are also trying to implement ease of use and a simple data structure to keep barriers to entry low and to ensure easy maintenance of the data repository.

Stefan Schulz, Anton Möllerke

License:
Creative Commons - The MACE database and files are licensed under rights according to the following link.

Last modified: 2024/11/27.