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Identification of the chemical using chromatographic retention indices
Identification of the chemical using chromatographic retention indices
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机译：使用色谱保留指数鉴定化学物质
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摘要
1. A method of identifying an unknown compound using a gas chromatography - mass spectrometry (GC-MS), comprising: a) an evaluation index predicted retention standard compound based on the atomic structure of the standard compound, and b) assigning a predicted standard soedineniyu.2 retention index. The method of claim 1, wherein the evaluating step comprises:. I) determining the type of atoms and the type of communication for each standard compound atom, ii) selection of comparative compounds from a database, with the comparative compound is known retention index and is composed of atoms of the same type of and bonds of the same type as the reference compound, iii) assignment of each atom ratio reference compound, while this ratio characterizes the contribution of the atom in the known reference compound retention index, and iv) the use of the coefficient to assess the retention index of the standard soedineniya.3. The method of claim. 2, comprising selecting a plurality of reference compounds in the database to provide the training set, each compound has a training set of known retention index and is composed of atoms of the same type and the same type of bonds as the standard soedinenie.4 . The method of claim. 2, wherein the assignment includes creating matritsy.5 coefficient. A method according to claim. 4, wherein the column of the matrix corresponds to the type of atom, and row of the matrix corresponds to the compound from the database, wherein the compound has a retention index is known and consists of the same types of atoms and bonds of the same type as the standard soedinenie.6. A method according to Claim. 1 further comprising determining the point
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