| 摘要 |
The breakdown of foreign substance in the metabolism of a liquid, chemical or biological reaction system is elucidated by the analytical determination of the breakdown products (metabolites) produced. It is common practice for this elucidation to be carried out "blind", i.e. without systematic prediction of the breakdown substances, by comparison and subtraction of analytical data sets, which are obtained by, for example, separating the substances in the liquid using liquid chromatography and measuring them using mass spectrometry before and after the foreign substance has been added. Unlike the current method, the invention consists of first calculating a "virtual" breakdown of the foreign substance, taking into account all the possible branches of the breakdown path according to a set of breakdown rules, which can be determined beforehand, so that the predicted potential breakdown products can be looked for selectively by using a more finally tuned method of measurement. |
