Interpretation of NMR spectroscopy - Intermediate Representation and Bag Of Peaks

Gavin Brelstaff - CRS4 - Cagliari (Italy)
Date and time
Monday, March 16, 2009 at 2:15 PM - 14.15 caffè e pasticcini, inizio seminario ore 14.30
Ca' Vignal - Piramide, Floor 0, Hall Verde
Programme Director
Manuele Bicego
External reference
Publication date
March 4, 2009


The analysis of high-resolution, proton, Nuclear Magnetic Resonance (NMR) spectrometry can be obscured by the adoption of black-box algorithms.
We seek an intermediate representation able to furnish a more communicative interface between human expert and machine.
The representation is based on spectral peaks.
These are coded and used to compile a dictionary for all spectral traces which is then used to further transform the trace data into a format, know as the Bag of Peaks, useful for classification.
Our pilot study, of Type I diabetes among Sardinian children, demonstrates the efficacy of Bag of Peaks descriptors over those of a standard PCA.

The talk begins with an overview of NMR spectrometry and the algorithmic techniques used to analyze the traces it produces.
We then motivate our particular approach before illustrating the obtained results.

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