Rapid automatic target compound confirmation using deconvolution and spectral matching
AssigneeAgilent Technologies, Inc.
InventorsMichael Joseph Szelewski, Elmer Anthony Axelson, Chin-Kai Meng
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Abstract
A method for automatically verifying the existence of a target compound comprises generating a total ion chromatogram. The total ion chromatogram comprises a plurality of peaks, each peak representing one or more compounds in a sample matrix, each peak comprising at least two compounds. The method also comprises deconvoluting each peak to isolate each target compound present in the peak, and automatically verifying the identity of each target compound against a target compound library.
Claims16
A system for compound confirmation, comprising:
- a first software component configured to analyze a sample using time-based criteria and multiple ion comparison criteria to identify a target compound in the sample and to provide a first result;
- a second software component configured to analyze the sample by deconvolution of at least one peak having multiple co-eluting compounds and all ion criteria to identify the target compound in the sample and to provide a second result;
- a third software component configured to verify the identity of the target compound and to provide a third result;
- and
- a fourth software component configured to receive the first, second and third results and configured to automatically confirm the identity of the target compound by sorting the first, second and third results according to predefined criteria.
A method for automatically identifying a compound, comprising:
- analyzing a sample using time-based criteria and multiple ion criteria to identify a target compound in the sample and to provide a first result;
- analyzing the sample by deconvoluting at least one peak having multiple co-eluting compounds and using all ion criteria to identify the target compound in the sample and to provide a second result;
- verifying the identity of the target compound and providing a third result;
- and
- receiving the first, second and third results and confirming the identity of the target compound by sorting the first, second and third results according to predefined criteria.
A method for automatically verifying the existence of a target compound, comprising:
- generating a total ion chromatogram, the total ion chromatogram comprising a plurality of peaks, each peak representing one or more compounds in a sample matrix, each peak comprising at least two compounds;
- deconvoluting co-eluting compounds in each peak to isolate each target compound present in the peak;
- and
- automatically verifying the identity of each target compound against a target compound library.
Dependencies are inferred from the claim text.