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Figure 1 | BMC Bioinformatics

Figure 1

From: Identifying and quantifying metabolites by scoring peaks of GC-MS data

Figure 1

PScore - algorithm. PScore searches a GC-MS file for metabolites contained in a defined mass spectral library. It analyses a region of the chromatogram searching for chromatographic peaks representing a metabolite and scores retention times (RT) potentially representing a metabolite if: (A) peaks of the IMFs expected to originate from this specific metabolite are present at the same RT and if their intensities are equal to the highest intensity observed for each IMF; if (B) these IMFs are detected at the expected proportions defined in the mass spectral library; and (C) if the intensities of these IMFs show positive correlation. Finally, (D) PScore calculates the final score associated to each potential RT, it assigns the metabolite searched to the RT showing the highest score and registers the intensity of the most abundant mass fragment associated with this metabolite.

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