MACE - Mass Spectra for Chemical Ecology (Release 2)

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 common commercial databases such as NIST 17 or Wiley 7 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 own spectra and spectra submitted by other groups and 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.

电子轰击（EI）质谱图库是通过气相色谱-质谱联用（GC/MS）技术解析未知天然产物结构的关键工具。遗憾的是，多数已发表化合物的质谱数据仅以图像形式公开，几乎无法将其整合至本地用户自建的质谱库中。为此，我们在此发布一款高质量、可下载的文本格式质谱库，可供感兴趣的研究人员将其整合至本地质谱数据库中。本库中的质谱数据源自已发表文献，每条目均标注参考文献，且在其发表时大多未收录于NIST 17、Wiley 7等主流商业质谱数据库。仅当质谱数据来自合成或分离得到的样品（或经其他方式明确验证的样品，包括其衍生物）时，相关化合物才会被纳入该库。在将条目整合入库前，我们会对其有效性进行核查。本化合物列表将持续通过自研质谱数据以及其他团队与社区提交的质谱数据进行扩充，我们鼓励研究人员通过电子邮件提交额外的质谱数据。该数据集将以不定期发布的修订版本形式进行更新。本库的质谱数据主要聚焦于化学生态学、微生物挥发物及非极性脂质研究领域所需的化合物，但相关数据也可在食品化学、代谢组学等相关研究领域发挥辅助作用。本数据集为一款面向GC/MS应用的高质量专属附加质谱库。