Method for quickly establishing sample ingredient mass spectrum database
The invention discloses a method for quickly establishing a sample ingredient mass spectrum database. The method comprises the steps: utilizing analyzing equipment to analyze a sample to obtain a corresponding primary mass spectrum MS1 and a multistage mass spectrum MSn, choosing a retention time zo...
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Zusammenfassung: | The invention discloses a method for quickly establishing a sample ingredient mass spectrum database. The method comprises the steps: utilizing analyzing equipment to analyze a sample to obtain a corresponding primary mass spectrum MS1 and a multistage mass spectrum MSn, choosing a retention time zone of the MS1, applying an entropy minimum algorithm to mass spectrum data of the zone to obtain MS1spectrum graphs of all observable pure components in the zone; recording MS1 data of all the pure components into the database; according to the MS1 spectrum graphs of all the pure components, finding corresponding MS2 spectrum graphs for one single or a plurality of m/z peaks in the MS1 spectrum graphs; guiding MS2 spectrum graphs related to the m/z peaks in the MS1 into the database; similarly,finding MSn corresponding to one single or a plurality of m/z peaks from the MS(n-1) and recording into the database; finally, analyzing all the zones containing the observable components in the MS1until the MS1 zone of the s |
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