吲哚生物碱的质谱数据检索系统
A Computer System for Searching the Mass Spectra of Indole Alkaloids
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摘要: 本文报道一个小型吲哚生物碱质谱的检索系统的编制,它包括:(1)文件库,载有由文献收集以及自行测制吲哚生物碱的低分辩质谱1600张,所有谱均按biemann原则处理,即每14个质量中选取2个最强峰,并以此组成简化谱;(2)检索程序,它可进行指纹检索与分类检索(分子量、分子式、特征碎片与特征中性丢失);(3)检索结果以数据表格或棒图方式输出,文件库可通过DELETE与RENEW指令进行修改。Abstract: A small-scale, home-made computer system for searching the mass spectra of indole alkaloids has been built up which consists of a data file and a set of searching subroutines. Included in this system are:(1) A data file involving 1600 mass spectra of indole alkaloids taken from literature and (partly) measured in our laboratory in the abbreviated form after Biemann , i. e. , picking 2 peaks out of every 14-mass interval within the whole range of the spectrum.(2) A search program capable of executing fingerprint match as well as spectra comparison approached in different manners: molecular weight, molecular formula, selected ion peaks and selected neutral losses.(3) The out-put of results is given in the form of numerical tabulation or bargraphs as requested by the user. The data file can be modified easily by deleting or renewing modules.