Method for identifying unknown substances by mass spectrometry

Details Method for identifying unknown substances by mass spectrometry Method for identifying unknown substances by mass spectrometry

G - Physics

01

N

G01N 27/00 (2006.01) G01N 33/483 (2006.01) G01N 35/00 (2006.01)

Patent

CA 2750231

The problem was to be able to use the mass spectrometrical analysis at the same time to determine the structure and/or families and/or the chemical properties of said substances, free of subjective evaluation, in the shortest amount of time, in an automatable fashion and with high accuracy, without requiring identical fragmentation patterns and/or defined comparison or identification rules. According to the invention, a fragmentation graph is formed from one or more mass spectrometrical fragmentation spectra of the substances, the data of the graph being compared to reference data preferably stored in an electronic database. The invention is used in particular in biological, pharmaceutical and chemical applications for determining the structure and/or the family and/or the chemical properties of unknown substances that are encountered.

L'invention concerne l'analyse par spectrométrie de masse de substances inconnues tout en veillant à procéder sans évaluation subjective, le plus rapidement possible, de manière automatisable et avec un pourcentage élevé de résultats fiables pour pouvoir déterminer leur structure et/ou leur classe de substances et/ou leurs propriétés chimiques, sans nécessiter de motifs de fragmentation identiques et/ou de règles de comparaison ou d'identification définies. Selon l'invention, on forme à partir d'au moins un spectre de fragmentation, par spectrométrie de masse, de la substance un graphe de fragmentation dont les données sont comparées à des données de référence enregistrées, de préférence, dans une base de données électroniques. L'invention trouve son application notamment en biologie, pharmacie et chimie pour la détermination de la structure et/ou de la classe de substances et/ou des propriétés chimiques de substances inconnues.

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