Analytical chemistry 2015-01-01

COCONUT—An Efficient Tool for Estimating Copolymer Compositions from Mass Spectra.

Martin S Engler, Sarah Crotty, Markus J Barthel, Christian Pietsch, Katrin Knop, Ulrich S Schubert, Sebastian Böcker

Index: Anal. Chem. 87 , 5223-31, (2015)

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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.