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利用任何分析方法(质谱法、核磁共振波谱法、红外光谱法等)对物质进行定性及定量分析的最终任务,都是要把所得谱图解析成可识别的信息,来确定化学物质。近年来,随着分析技术的不断发展,谱图信息非常丰富,单位时间产生的谱图最十分庞大,用人工解析法远不能解决问题了。与此同时,随着计算机技术的飞跃发展,而形成了一门边缘学科——计算机辅助的谱图解析。依谱图解析的原理,此方法可分为三类:人工智能型;数据库检索及图象识别。目前,国内、外在这一学科上发展很快,本文介绍了近几年来世界各国在谱图解析方面所做的工作及所研制出的系统,并以表
The ultimate task of qualitative and quantitative analysis of substances using any analytical method (mass spectrometry, nuclear magnetic resonance spectroscopy, infrared spectroscopy, etc.) is to resolve the resulting spectra into identifiable information to identify the chemical. In recent years, with the continuous development of analytical techniques, spectral information is very rich, the spectrum produced per unit time is the most enormous, and the manual analytical method can not solve the problem far. At the same time, with the rapid development of computer technology, a marginal subject is formed - computer-aided spectral analysis. According to the principle of spectral analysis, this method can be divided into three categories: artificial intelligence; database retrieval and image recognition. At present, the domestic and foreign subjects have developed rapidly in this subject. This article introduces the work done by the countries in the world in spectral analysis and the system developed in recent years,