Trial of the Preparation of Data Acquisition Format and the Construction of Database for FABMS

本项目的目标是编制标准化的快原子轰击质谱（FABMS）数据采集格式，并进行FABMS数据库的建设试验。FAB质谱是测定非挥发性、高分子量化合物，特别是生化化合物分子式的有力工具。虽然FABMS非常有用，但由于一些困难，其数据库尚未完成。为了执行这个项目，一位私人公司的科学家加入了我们，并提供了更多的测量技术。同样的蛋白质、糖和四环素样品是用几种不同类型的机器测量的。从这些FABMS数据出发，探讨了数据整理的方法和测量的标准条件。因此，该数据库不仅包含光谱数据和结构式，还包含详细的测量条件，如FAB靶、轰击的原子种类、使用的液体基质等。数据库中记录的条件对希望测量类似化合物的人非常有用。在知识数据库中，我们尝试用半经验MO计算来预测碎片离子峰中化合物的结构信息。

The objects of this project are the preparation of the standardrized FABMS (Fast Atom Bombardment Mass Spectra) data acquisition format and the trial of the construction of FABMS detabase. The FAB mass spectrometry is used as a powerful tool for determining molecular formulae of non-volatile, high-molecular weight compounds, especially biochemical compounds. Though FABMS are very useful, its database is not completed yet for some difficulties. For executing this project, a scientist of the private corporation joined us and gave much more know-how's for measurements. The same samples of proteins, sugars and tetracyclins were measured by using several different type machines. From these FABMS data, the methods of data rearrangements and the standard conditions of measurements were examined. Therefore, the database contains not only spectral data an structural formula, but also detailed masuring conditions such as FAB targets, atomic species for bombardment, liquid matrices used, and etc. The conditions recorded in the database are quite useful for rhose who wish to measure similar kinds of compounds. For the knowledge database it has been tried that the structure informations of compounds from the fragment ion peaks are predicted by using the semiempirical MO calculations.