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US 2026/0227370 A1Published application
Annotation and identification of metabolite derivatives
AssigneeDonald Danforth Plant Science Center
InventorAllen Hubbard
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AssigneeDonald Danforth Plant Science Center
InventorAllen Hubbard
Estimating the term…
Systems and methods for annotation and identification of metabolite derivatives are provided. A data file can be received from a liquid chromatograph-mass spectrometry instrument that has analyzed a sample of unknown compounds. The data in the data file can include a retention time and a mass-to-charge (m/z) signal intensity for each compound. A set of the unknown compounds can be group together based on associated retention times falling into a same retention time range. A plurality of different pairs within the group can be generated for analysis and comparison of mass, resulting in identification of a mass gap (e.g., difference in signal intensity). A concentration of mass gaps associated with a set of the pairs within the group can be determined to be indicative of a metabolite and a derivative, and the data file can be annotated to identify that the subset of pairs corresponds to the indicated metabolite and the derivative.
A method for identifying metabolites and metabolite derivatives in chromatography-mass spectrometry (MS) data files, the method comprising:
The method of any one of the preceding claims, wherein a derivative comprises one or more of an adduct, a fragment, a salt, and an isotopologue of the indicated metabolite.
The method of any one of the preceding claims, further comprising identifying or having identified a retention time range likely to comprise a metabolite and its derivatives and grouping the data points comprising retention times falling in the identified retention time range.
The method of any one of the preceding claims, further comprising annotating the data file with information that identify which data point can be associated with a given metabolite and its derivatives.
The method of any one of the preceding claims, further comprising identifying a biomarker in the sample based on the annotated data file.
A system for annotating and identifying metabolite derivatives in chromatography-MS data files, the system comprising:
The system of any one of the preceding claims, wherein unknown compounds in the sample are grouped into a plurality of groups, each group corresponding to a respective set of the unknown compounds each identified as having co-eluted based on a respective timestamp that falls into a same retention time range.
The system of any one of the preceding claims, wherein the processor further executes the instructions to identify a derivative based on the mass gap relative to the metabolite.
The system of any one of the preceding claims, wherein the processor annotates the data file by identifying a different metabolite and a corresponding derivative associated with a different group.
A non-transitory, computer-readable storage medium, having embodied thereon a program executable by a processor to perform a method for identifying metabolite derivatives in chromatography-mass spectrometry (MS) data, the method comprising:
The non-transitory, computer-readable storage medium of any one of the preceding claims, wherein unknown compounds in the sample are grouped into a plurality of groups, each group corresponding to a respective set of the unknown compounds each identified as having co-eluted based on a respective timestamp that falls into a same retention time range.
The non-transitory, computer-readable storage medium of any one of the preceding claims, wherein the method further comprises annotating the data file by identifying a different metabolite and at least one corresponding derivative associated with a different group.
Dependencies are inferred from the claim text.