SYSTEM AND METHOD FOR CURATING MASS SPECTRAL LIBRARIES

PROBLEM TO BE SOLVED: To provide a system and method for curating mass spectral libraries.SOLUTION: In general, the systems and method comprises steps of: (a) obtaining an experimentally derived mass spectrum of a compound of interest; (b) identifying a peak in the mass spectrum that represents an e...

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Bibliographische Detailangaben
Hauptverfasser:	STEVEN M FISHER, ROGAN HEROES, LI XIANGDONG DON, KUHLMANN FRANK E
Format:	Patent
Sprache:	eng
Schlagworte:	BASIC ELECTRIC ELEMENTS ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS ELECTRICITY INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIRCHEMICAL OR PHYSICAL PROPERTIES MEASURING PHYSICS TESTING
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Beschreibung
Zusammenfassung:	PROBLEM TO BE SOLVED: To provide a system and method for curating mass spectral libraries.SOLUTION: In general, the systems and method comprises steps of: (a) obtaining an experimentally derived mass spectrum of a compound of interest; (b) identifying a peak in the mass spectrum that represents an experimental m/z value for a fragment ion of the compound of interest; (c) removing from the mass spectrum any peak that does not correspond to the compound of interest; and (d) replacing the experimental m/z value for the peak identified in step (b) with a calculated theoretical m/z value for the fragment ion.