微计算机质谱库检索系统
A Micro-Computer Based Mass Spectral Library Search System
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摘要: 本文介绍在微计算机上建立的一个质谱库检索系统。这一系统允许建立专一类别化合物的微型谱图库,并可以方便地增加和修改谱图数据及其辅助信息,能够产生和检查检索关键字,并最后从谱图库中检索与未知谱图同类型的化合物谱图。系统方法硬件结构简单,使用CBM/PET2001微计算机联接PET—2040,5.5英寸磁盘系统,包括辅助信息和谱图数据的谱图库存在一个软磁盘上,每一个谱图建立一个文件。系统的管理、维护和应用程序以及各种索引文件存在另一个软磁盘上。系统采用人机对话方式,程序采取功能模块结构,检索方法采取两级检索技术。Abstract: We wish to introduce here a mass spectral library search system establi-shed on a personal microcomputer. This system allows a user to create his ownspectral library containing a specific class of compound. It allows him to ap-pend and edit spectral data and descriptive information, as well as the gene-ration and examination of keywords which are used in library searching. Fi-nally, users can key in spectral data of unknown samples and search for ma-tching compounds in the library. The Hardware configuration of the systemis extremely simple and basically consists of a CBM/PET 2001 microcomputerconnected to a PET-2040 5.5 inch floppy disk subsystem. The spectral libraryincluding data and descriptive information is stored in one diskette, eachspectrum is represented as an individual file. All the programs for the mana-gement, maintenance and search of the data base together with the variousindex files are stored in another diskette. A modular approach is taken inprogramming the system and a two steps search technique is utilized in thesearch process.