title: COCONUT—An Efficient Tool for Estimating Copolymer  Compositions from Mass Spectra.
abstract: The accurate characterization of synthetic polymer sequences represents a major challenge in polymer science. Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is frequently used for the characterization of copolymer samples. We present the COCONUT software for estimating the composition distribution of the copolymer. Our method is based on Linear Programming and is capable of automatically resolving overlapping isotopes and isobaric ions. We demonstrate that COCONUT is well suited for analyzing complex copolymer MS spectra. COCONUT is freely available and provides a graphical user interface.
authors.forename: Martin S
authors.initials: MS
authors.lastname: Engler
authors.forename: Sarah
authors.initials: S
authors.lastname: Crotty
authors.forename: Markus J
authors.initials: MJ
authors.lastname: Barthel
authors.forename: Christian
authors.initials: C
authors.lastname: Pietsch
authors.forename: Katrin
authors.initials: K
authors.lastname: Knop
authors.forename: Ulrich S
authors.initials: US
authors.lastname: Schubert
authors.forename: Sebastian
authors.initials: S
authors.lastname: Böcker
mesh_terms: D008958:Models, Molecular; D008968:Molecular Conformation; D066295:Open Access Publishing; D011108:Polymers / Q000737:chemistry*; D012984:Software; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization; D013223:Statistics as Topic / Q000379:methods*; D014584:User-Computer Interface
chemical_list: D011108:Polymers