公开(公告)号：US20030066802A1

公开(公告)日：2003-04-10

申请号：US10244826

申请日：2002-09-16

申请人： Bruker Daltonik GmbH

发明人： Bernd Jastorff ,  Reinhold Stormann ,  Andreas Germanus ,  Jochen Franzen

IPC分类号： B01D015/08

CPC分类号： G16C20/10 ,  G01N30/6095 ,  G01N30/7233 ,  G01N33/48714 ,  G16C20/20

摘要： The invention relates to the elucidation of the breakdown of foreign substance in the metabolism of a liquid, chemical or biological reaction system by the analytical determination of the breakdown products (metabolites) produced. It is common practice for this elucidation to be carried out nullblindnull, 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 nullvirtualnull 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.

摘要翻译： 本发明涉及通过生产的分解产物（代谢物）的分析测定来阐明液体，化学或生物反应体系的代谢中外来物质的分解。 通过比较和减去分析数据集，通过例如使用液相色谱法分离液体中的物质而获得的这种解析数据集是通常的做法，即通过实施“盲目”，即没有系统地预测分解物质 并且在添加异物之前和之后使用质谱法测量它们。 本发明与现有方法不同，首先计算异物的“虚拟”故障，考虑到可以预先确定的一组故障规则，将故障路径的所有可能的分支考虑在内，从而预测 可以通过使用更加最终调谐的测量方法来选择性地寻找潜在的分解产物。