In LC-MS untargeted metabolomic experiments carried on high-resolution and high accuracy mass spectrometers, the biomarkers classification and annotation is a time-consuming, error-prone process. The injection of commercially available standards helps in the identification of common metabolites, but most of the signals come from unknowns/unexpected/non-commercially available compounds, and their identification is not straightforward. We propose to use the Retention Time and Mass Defect Ratio of the standards to create a 2 dimensional reference plot to assign a putative classification of the unknowns, and to narrow the number of their possible raw formulas. The results of a first application show that the plot allowed to classify and improve the assignment of chemical formulas to unknown biomarkers from Vitis Arizonica Texas berry skins

Narduzzi, L.; Mattivi, F. (2013). The use of mass defect vs retention time plot for unknown biomarker recognition,classification, and chemical formula prediction within LC-MS untargeted experiments. In: F. Biasioli (editor), 3rd MS Food day, October 9-11, 2013, Trento. San Michele all'Adige (TN): Fondazione Edmund Mach: 152-153 (P.28). ISBN: 978-88-7843-035-8. handle: http://hdl.handle.net/10449/22760

The use of mass defect vs retention time plot for unknown biomarker recognition, classification, and chemical formula prediction within LC-MS untargeted experiments

Narduzzi, Luca;Mattivi, Fulvio
2013-01-01

Abstract

In LC-MS untargeted metabolomic experiments carried on high-resolution and high accuracy mass spectrometers, the biomarkers classification and annotation is a time-consuming, error-prone process. The injection of commercially available standards helps in the identification of common metabolites, but most of the signals come from unknowns/unexpected/non-commercially available compounds, and their identification is not straightforward. We propose to use the Retention Time and Mass Defect Ratio of the standards to create a 2 dimensional reference plot to assign a putative classification of the unknowns, and to narrow the number of their possible raw formulas. The results of a first application show that the plot allowed to classify and improve the assignment of chemical formulas to unknown biomarkers from Vitis Arizonica Texas berry skins
Biomarkers identification and classification
2D plot
Mass defect ratio
978-88-7843-035-8
2013
Narduzzi, L.; Mattivi, F. (2013). The use of mass defect vs retention time plot for unknown biomarker recognition,classification, and chemical formula prediction within LC-MS untargeted experiments. In: F. Biasioli (editor), 3rd MS Food day, October 9-11, 2013, Trento. San Michele all'Adige (TN): Fondazione Edmund Mach: 152-153 (P.28). ISBN: 978-88-7843-035-8. handle: http://hdl.handle.net/10449/22760
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10449/22760
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