Dataset to publication "An Automated Analysis of Homocoupling Defects Using MALDI-MS and Open-Source Computer Software"

Abstract

PBTTT polymer spectra A sample of PBTTT (C14), denoted P1, was synthesized according to an adapted literature procedure (Suppl. Figure S1), combining a dibrominated bithiophene (BT) and a distannylated thieno[3,2-b]thiophene (TT). Additionally, two commercial samples (P2, P3) were purchased from Sigma and Lumtec, respectively. The molar mass characteristics can be found in Supplementary Table S1. MALDI–ToF mass spectra were recorded on a Bruker Daltonics UltrafleXtreme MALDI/TOF-TOF system. Ten μL of the matrix solution consisting of 20 mg/mL trans-2-[3-(4-tert-butylphenyl)-2-methyl-2-propenylidene]malononitrile (DTCB) in chlorobenzene was mixed with 3.5 μL analyte solution of 1 mg/mL in chlorobenzene. Then, 1 μL of said mixed solution was spotted onto an MTP Anchorchip 600/384 MALDI plate. Mass spectra of the three samples, denoted P1–P3, were recorded at a laser fluence setting of 15%. Additionally, one spectrum, denoted P37p, was recorded from the same sample as P3 but at a laser fluence setting of 7%. Masserstein annotations Masserstein annotations of the P1-P4 spectra used in Bochenek et al. (2024) can be found in the folder "masserstein_results_publication". The files "c14_spectra_3000_4500_2_results.csv", "c14_spectra_3000_4500_5_results.csv", "c14_spectra_3000_4500_10_results.csv" contain Masserstein annotations of the 3000-4500 m/z region of experimental spectra using truncated, standard, and extended reference spectra libraries, respectively. The annotation penalty for including the reference spectrum with two phenyl end-groups was set to 0.1905. The file "c14_spectra_3000_4500_5_no_costs_results.csv" contains Masserstein annotations of the 3000-4500 m/z region of experimental spectra using a standard reference spectra library, where all the annotation penalties were set to 0. Comprehensive details about preprocessing experimental spectra, generating reference spectra libraries, and assigning annotation penalties are available in the accompanying publication.