A new approach to improving automated analysis of proton NMR spectra through global spectral deconvolution (GSD)

Carlos Cobas, Felipe Seoane, Santiago Domínguez, Stan Sykora, Antony N. Davies

    Research output: Contribution to journalArticlepeer-review

    11 Citations (Scopus)

    Abstract

    GSD is automatically reduces a frequency domain spectrum to a set of Lorentzian or near Lorentzian lines leaving out any baseline drift and noise. A reliable calculation of the derivatives is especially important, particularly in spectra with poor signal-to-noise ratio. Another tricky problem in the case of water is that it does not only show up as a singlet but also as a more complex multiplet presenting a convoluted fine structure. When the solvent presents a clear multiplet structure, like the quintuplet in DM50, and is matched during the evaluation process, it results in a good premium in the multiplet pattern recognition test of the scoring system. The combination of a Bayesian algorithm with GSD and the automatic detection of solvent and reference peaks proved to be very effective for the automatic identification of the correct integration values.

    Original languageEnglish
    Pages (from-to)26-30
    Number of pages5
    JournalSpectroscopy Europe
    Volume23
    Issue number1
    Publication statusPublished - Feb 2011

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