フロッビーディスクを用いたパーソナル質量スペクトルデータベース : 1. BASICによるデータベースの構築とその利用

概要

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Mass spectral data of hydrocarbons from C1 to C50 were extracted for personal use from EPA/NIH Mass Spectral Data Base into floppy disks of a small computer system.The extracted data are represented in six terms, compound name, molecular weight, chemical form, ionization method and mass numbers of molecular ion, if present, and its fragment ions and further CAS number. The mass numbers are taken for only maximum 10 or 13 peaks higher than 10 % to the base peak in the order of their peak heights. No exact peak height information is included.Construction programs of the database and retrieval system are all described with extended BASIC language. Long period experience has proved that the system is convenient for data addition, amendment of the database, and also that the retrieves of the stored data can be made effectively without the peak height values. The most abundant base peak was m/z 43, and the number of molecules having the m/z 43 peaks as the base peak is 151. Even with this large number, only several compound names could be extracted as the candidates for the unknown samples having the m/z 43 base peaks from about the 1800 hydrocarbon data by keying 5 to 10 m/z values as the search peaks.
日本質量分析学会の論文