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。
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.
出处
《质谱学报》
EI
CAS
CSCD
1991年第2期21-35,共15页
Journal of Chinese Mass Spectrometry Society
