1. Center for Industrial Mathematics (ZeTeM), University of Bremen, 28334 Bremen, Germany, Center for Computational Mass Spectrometry, University of California, San Diego, La Jolla, California 92093, United States, Bruker Daltonik GmbH, 28359 Bremen, Germany, Core Unit Chip Application, Institute of Human Genetics, University Hospital Jena, 07740 Jena, Germany, and Computational Science Center, University of Vienna, Vienna, Austria