Compound Characterization Data and 1H-NMR Data for Titrations and Rate Measurements

Published: 20 May 2020| Version 1 | DOI: 10.17632/vn92mr6z69.1
Severin Schneebeli


This dataset contains all the raw data for compound characterization, 1H-NMR titrations, and rate measurements described in detail in our corresponding paper (DOI: 10.1016/j.chempr.2020.05.011).


Steps to reproduce

DOSY 1H-NMR spectra were processed using VnmrJ software on a Varian instrument. In order to see the polymer peaks, the cursor was set to line up with the smaller peaks corresponding to the acetylated NH2-POI polymers. Gaussian window functions with 1D FT size (fn/2) at 64 K were applied using the peak height algorithm implemented in the VnmrJ software. The HRMS raw data provided can be opened with the Waters Masslynx software. The following scan numbers were used to calculate the m/z ratio of the compounds reported in our paper (DOI: 10.1016/j.chempr.2020.05.011): Compound S2: Scan Numbers 17–86 Compound S4: Scan Numbers 41–80 Compound S8: Scan Numbers 41–99 Compound S9: Scan Numbers 40–88 Compound S10: Scan Numbers 86–145 Compound Syn-2: Scan Numbers 93–133 Compound Syn-3: Scan Numbers 105–163 Compound Syn-4: Scan Numbers 55–121 Compound Syn-5: Scan Numbers 67–110 Compound Syn-6: Scan Numbers 167–206 Compound Syn-7: Scan Numbers 103–189 Compound Tet-1: Scan Numbers 35–75 3,5-dinitro-N-octylbenzamide: Scan Numbers 67–110 Compound Control: Scan Numbers 167–206 Compound Edge-model: Scan Numbers 125–180 The mass spectrometer was calibrated externally at the beginning of each day with the standard sodium formate cluster series. All m/z measurements were also calibrated with an internal standard (either Leu-enkephalin or Glu-fibrinogen). Mass spectra were acquired in profile mode and the Waters Masslynx software was used to centroid the profiled data. The DLS data can be opened with the Zetasizer software from Malvern Malvern Panalytical, Inc. For additional information regarding data-acquisition, processing, and analysis, please see our corresponding paper (DOI: 10.1016/j.chempr.2020.05.011).


University of Vermont


Mass Spectrometry, Nuclear Magnetic Resonance, Infrared Spectroscopy, Dynamic Light Scattering