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要旨:
This work demonstrates that both accuracy and precision are important to evaluate for performance validation of spectral fitting packages as demonstrated on the example of ProFit – a spectral fitting package for 2D JPRESS. Strong regularization or tight constraints as implemented in different commercial or freely available spectral fitting routines can lead to small coefficients of variance but strong bias of the quantification results which hinder the detection of naturally occurring variance of metabolite concentrations.
