Abstract

The main techniques, approaches, methods, and information products used in recent years for the identification of chemical compounds are summarized. The methodology used in target analysis has largely remained unchanged; only the identification criteria have undergone some adjustments. The scope of research in non-target analysis has been significantly expanded. In this case, the main problems lie in revealing candidates for identification. These versions are tested against typical criteria of target analysis. Effective search for suitable candidate compounds has become possible with the apearance of modern high-resolution chromatography–mass spectrometers and progress in informatics. The latter includes the development of algorithms and programs for processing chromatographic and mass spectrometric data; comparing them with reference values; and predicting mass spectra, retention parameters, and other quantities. Chemical databases enable the assessment of the prevalence of chemical compounds and, correspondingly, their potential as candidates for identification.

中文翻译：

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化学鉴定方法学的新趋势

摘要

总结了近年来用于化合物鉴定的主要技术、途径、方法和信息产品。目标分析中使用的方法基本保持不变；只是认定标准进行了一些调整。非目标分析的研究范围显着扩大。在这种情况下，主要问题在于揭露候选人身份以供识别。这些版本根据目标分析的典型标准进行了测试。随着现代高分辨率色谱-质谱仪的出现和信息学的进步，有效寻找合适的候选化合物已成为可能。后者包括开发处理色谱和质谱数据的算法和程序；将它们与参考值进行比较；并预测质谱、保留参数和其他量。化学数据库能够评估化学化合物的普遍性，并相应地评估它们作为识别候选者的潜力。