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Possible workflows of speaq 2.0.

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posted on 2018-03-01, 18:29 authored by Charlie Beirnaert, Pieter Meysman, Trung Nghia Vu, Nina Hermans, Sandra Apers, Luc Pieters, Adrian Covaci, Kris Laukens

The newly presented methods are standalone (full black arrows) or can be used together with the CluPA alignment algorithm and BW quantification method that were made available in the first speaq implementation (v 1.0—1.2.3) [15] (dashed arrows). It is still possible to perform an analysis based on raw spectra alone, as per the classic speaq (v 1.0—1.2.3) analysis. With the new methods, raw data is converted to peaks, and every peak is summarized with ppm location and width, intensity and SNR. These peaks are subsequently grouped and optionally peak filled (missed peaks in samples are specifically searched for). The resulting data is converted to a feature matrix that contains intensities for each peak and sample combination. This matrix can then be used in statistical analysis with built-in or external methods.