Accuracy and precision analysis in spectral fitting - a lesson learned from ProFit
Milan Scheidegger 1,2 , Alexander Fuchs 1 , and Anke Henning 1,3
Institute for Biomedical Engineering,
University and ETH Zurich, Zurich, Zurich, Switzerland,
of Psychiatry, Psychotherapy, and Psychosomatics,
University Hospital of Psychiatry Zurich, Zurich,
Planck Institute for Biological Cybernetics, Tbingen,
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.
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