An Automated Analysis of Homocoupling Defects Using MALDI-MS and Open-Source Computer Software.

ABSTRACT: Conjugated organic polymers have substantial potential for multiple applications but their properties are strongly influenced by structural defects such as homocoupling of monomer units and unexpected end-groups. Detecting and/or quantifying these defects requires complex experimental techniques, which hinder the optimization of synthesis protocols and fundamental studies on the influence of structural defects. Mass spectrometry offers a simple way to detect these defects but a manual analysis of many complex spectra is tedious and provides only approximate results. In this work, we develop a computational methodology for analyzing complex mass spectra of organic copolymers. Our method annotates spectra similarly to a human expert and provides quantitative information about the proportions

SUBMITTER: Bochenek M 

PROVIDER: S-EPMC11450816 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature