Metabolomic spectra pre-conditioning using PcBc

POSTER by 1Ester Maria Vasini, 2Carlos Cobas, and 1Stanislav Sykora
1Extra Byte, Castano Primo, Italy
2Mestrelab Research, Santiago de Compostela, Spain

Presented at EUROMAR, Nantes, France, July 1-5, 2018.

DOWNLOAD full poster: PDF DOI permalink: 10.3247/SL7Nmr18.003 Stan's Library | Stan's HUB

Please, cite this online document as:
Vasini E.M., Cobas C., and Sykora S.
   Metabolomic spectra pre-conditioning using PcBc,
   Poster at EUROMAR, Nantes, France, July 1-5, 2018, DOI: 10.3247/SL7Nmr18.003


Metabolomic spectra are particularly difficult to properly phase and to correct their baseline roll. This is principally due to the presence of very large number of heavily overlapping peaks which are therefore difficult to phase and, in addition, leave only limited (or no) gaps between groups of peaks where the baseline can be visually or programmatically assessed.
The latter aspect makes inapplicable, or ill applicable, many traditional phase and baseline correction algorithms. Due to the coupling between the phases ph0 and ph1 and the baseline corrections coefficients, this makes the preconditioning of these spectra problematic and, when done manually, extremely subjective.
In addition, typical metabolomic studies call for the evaluation of large numbers of spectra. To speed up the pre-processing and at the same time guarantee consistency and objectivity of the results (impossible to guarantee when done manually), it is highly desirable to apply an automatic phase and baseline correction method.
We present here preliminary results obtained by the application to metabolomic spectra of a novel [1,2] automatic method, named PcBc, which allows a simultaneous phase and baseline correction using both the in-phase and out-of-phase parts of a spectrum.

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