有机质谱人工智能解释研究—饱和脂肪胺质谱解释的DCP-MS-AA计算机程序

A Study on Artificial Intelligence Interpretation of Organic Mass Spectra of Saturated Aliphatic Amines

摘要: 本文提出的饱和脂肪胺质谱人工智能解释计算机程序(DCP-MS-AA程序),完全立足脂肪胺化合物低分辨EI谱。由于较合理、充分地运用了脂肪胺质谱碎裂、重排规律,同时针对脂肪胺质谱特点引入并运用了“MCCS”值,使程序对未知化合物质谱解释有了较大的提高。

Abstract: A computer program (DCP-MS-AA) on artificial intelligence interpreta-tion of mass spectra of saturated aliphatic amines is described. It based onlow resolution mass spectra (EI) only. Owing to the sufficient rules of thefragmentation aud rearrangement used and also the "MCCS" values, percen-tage of the first correct solution of this program is more than 93%.