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 language | English |
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Pages (from-to) | 26-30 |
Number of pages | 5 |
Journal | Spectroscopy Europe |
Volume | 23 |
Issue number | 1 |
Publication status | Published - Feb 2011 |