Emil Popa1, Enrico Capobianco2, Jan Willem van der Veen3, Ronald de Beer4, Dirk van Ormondt5, Danielle Graveron-Demilly1
1Universit Lyon 1, Villeurbanne, France; 2CRS4 Bioinformatics Laboratory, Pula (Cagliari), Italy; 3NIH, NIMH, Bethesda, United States; 4Delft University of Technology; 5Applied Physics, Delft University of Technology, Delft, Zuid Holland, Netherlands
This work concerns a new way of dealing with in vivo spectral lineshapes for the case that a reference line is not available. It is based on dual-criterion non-linear least-squares fitting. All data-points are used simultaneously, in conjunction with the general a priori knowledge that a lineshape can be confined to a certain frequency region. The experimental lineshape at hand can be arbitrary, including asymmetric shapes. Modelling with analytical mathematical functions like splines, wavelets, or decaying sinusoids is circumvented. As a result, setting of hyper-parameters by a user is avoided. This favours automation.