This README.txt file was generated on 20240713 by Shawn Mengel

GENERAL INFORMATION

1. Title of Dataset: Salt-Screened Transition toward Bulk-Like Water Dynamics near Polymeric Zwitterions

2. Author Information
   A. Principal Investigator Contact Information
   Name: Rachel A. Segalman
   Institution: University of California Santa Barbara
   Address: Department of Chemical Engineering, University of California, Santa Barbara, 93106
   Email: segalman@ucsb.edu

   B. Associate or Co-investigator Contact Information
   Name: Shawn D. Mengel
   Institution: University of California Santa Barbara
   Address: Department of Chemical Engineering, University of California, Santa Barbara, 93106
   Email: mengel@ucsb.edu

   C. Associate or Co-investigator Contact Information
   Name: Audra J. DeStefano
   Institution: University of California Santa Barbara
   Address: Department of Chemical Engineering, University of California, Santa Barbara, 93106
   Email: adestefano@ucsb.edu

   D. Associate or Co-investigator Contact Information
   Name: Thomas Webber
   Institution: University of California Santa Barbara
   Address: Department of Chemical Engineering, University of California, Santa Barbara, 93106
   Email: thomaswebber@ucsb.edu

   E. Associate or Co-investigator Contact Information
   Name: Anton Semerdjiev
   Institution: University of California Santa Barbara
   Address: Department of Chemical Engineering, University of California, Santa Barbara, 93106
   Email: antonsemerdjiev@ucsb.edu

   F. Associate or Co-investigator Contact Information
   Name: Songi Han
   Institution: Northwestern University
   Address: Department of Chemistry, Northwestern University, Evanston, 60208
   Email: songi.han@northwestern.edu

3. Date of data collection (single date, range, approximate date): 2023-10-01 to 2024-12-01

4. Geographic location of data collection: Santa Barbara, CA

5. Information about funding sources that supported the collection of the data: This research was primarily supported by the Office of Naval Research awards N00014-20-1-2152 and N00014-23-1-2140.Polymer synthesis and purification leveraged shared experimental facilities supported by the BioPACIFIC Materials Innovation Platform of the National Science Foundation under Award No. DMR-1933487. Magnetic resonance experiments leveraged shared experimental facilities supported by the NSFMRSEC program under Award No. DMR 1720256. S.D.M. acknowledges support from the National Science Foundation Graduate Research Fellowship (DGE 2139319). Support for ODNP method development was provided by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy EXC2033390677874 RESOLV. Support for surface hydration structure and dynamics measurements was supported by the NIH MIRA grant R35GM136411 awarded to S.H.

SHARING/ACCESS INFORMATION

1. Licenses/restrictions placed on the data: N/A
2. Links to publications that cite or use the data: https://doi.org/10.1021/acsmacrolett.4c00347
3. Links to other publicly accessible locations of the data: N/A
4. Links/relationships to ancillary data sets: N/A
5. Was data derived from another source? no
6. Recommended citation for this dataset: Mengel, Shawn et al. (2024), Salt-Screened Transition toward Bulk-Like Water Dynamics near Polymeric Zwitterions, Dryad, Dataset, 10.5061/dryad.612jm64c8

DATA & FILE OVERVIEW

1. File List: Files are organized into folders based on figure/table number from the corresponding manuscript. Files are named as "Figure#_Technique_SampleID.csv".

   A. Figures2-4: Overhauser dynamic nuclear polarization, k_sigma values.
   a. Figures2-4_ODNP_ksigma.csv
   1. Variables: date (units=date), sample name (units=none), solution environment (units=none), nitroxide spin concentration (units=micromolar), k_sigma (units= liter/(mole*second))
   2. Column names: date, sample, environment, spin_concentration, k_sigma

   B. Figure5: Overhauser dynamic nuclear polarization, coupling factor values.
   a. Figure5_ODNP_couplingfactor.csv
   1. Variables: sample name (units=none), solution environment (units=none), coupling factor (units=dimensionless), coupling factor standard error (units=dimensionless)
   2. Column names: sample, environment, coupling_factor, SE_coupling

   C. FigureS1: Continuous wave EPR, sample data and fits.
   a. FigureS1_EPR_AmSO3fitted.txt
   1. Variables: magnetic field (units=Gauss), measured intensity (units=arbitrary), fitted intensity (units=arbitrary)
   2. Column names: field, intensity_data, intensity_fit
   b. FigureS1_EPR_ImSO3fitted.txt
   1. Variables: magnetic field (units=Gauss), measured intensity (units=arbitrary), fitted intensity (units=arbitrary)
   2. Column names: field, intensity_data, intensity_fit
   c. FigureS1_EPR_PyrSO3fitted.txt
   1. Variables: magnetic field (units=Gauss), measured intensity (units=arbitrary), fitted intensity (units=arbitrary)
   2. Column names: field, intensity_data, intensity_fit
   c. FigureS1_EPR_EtherFitted.txt
   1. Variables: magnetic field (units=Gauss), measured intensity (units=arbitrary), fitted intensity (units=arbitrary)
   2. Column names: field, intensity_data, intensity_fit

   D. TableS1: Polypeptoid samples and molecular weights from analytical HPLC-mS
   a. TableS1_HPLC-MS_masses.txt
   1. Variables: sample name (units=none), TEMPO labeled (units=none), theoretical molecular weight (units=g/mol), experimental m/z (units=amu), ion type (units=none)
   2. Column names: Sample, TEMPO, Mw, Exp_mz, Ion

   E. FiguresS2-12: HPLC-MS chromatograms and mass spectra of the polypeptoids. Mass spectra use the same naming convention, but are saved in standard .jdx formatting.
   a. FigureS2_HPLC_Ether_TMP.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   b. FigureS4_HPLC_Am_TMP.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   c. FigureS6_HPLC_AmSO3_TMP.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   d. FigureS8_HPLC_ImSO3_TMP.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   e. FigureS10_HPLC_PyrSO3_TMP.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   f. FigureS12_HPLC_C6AmSO3_TMP.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   g. FigureS3_HPLC_Ether_unl.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   h. FigureS5_HPLC_Am_unl.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   i. FigureS7_HPLC_AmSO3_unl.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   j. FigureS9_HPLC_ImSO3_unl.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity
   k. FigureS11_HPLC_PyrSO3_unl.txt
   1. Variables: retention time (min), intensity (units=arbitrary)
   2. Column names: Time, Intensity

   F. FigureS13: Overhauser dynamic nuclear polarization k_sigma values for 4-hydroxy TEMPO in water (and salt solutions).
   a. FigureS13_ODNP_controls.csv
   1. Variables: solvation environment (units=none), radical spin concentration (units=micromolar), k_sigma (units=liter/(mole*second))
   2. Column names: environment, spin_concentration, k_sigma

   G. FigureS14: Rotational correlation times of spin-labeled polypeptoids
   a. FigureS14_EPR_rotationalcorrelationtimes.csv
   1. Variables: sample name (units=none), solvation environment (units=none), center field (units=Gauss), rotational correlation time (units=picosecond)
   2. Column names: sample, environment, center_field, tau

   H. FigureS15: Overhauser dynamic nuclear polarization k_low values in water and 2M NaCl solutions.
   a. FigureS15_ODNP_klow.txt
   1. Variables: sample name (units=none), solution environment (units=none), k_low (units=liter/(molesecond)), k_low standard error (units=liter/(molesecond))
   2. Column names: sample, environment, k_low, SE_klow

   I. FigureS16: Overhauser dynamic nuclear polarization, k_sigma values.
   a. FigureS16_ODNP_ksigma.csv
   1. Variables: date (units=date), sample name (units=none), solution environment (units=none), nitroxide spin concentration (units=micromolar), k_sigma (units=liter/(mole*second))
   2. Column names: date, sample, environment, spin_concentration, k_sigma

2. Relationship between files, if important: N/A

3. Additional related data collected that was not included in the current data package: N/A

4. Are there multiple versions of the dataset? no

METHODOLOGICAL INFORMATION

1. Description of methods used for collection/generation of data: See published main text. https://doi.org/10.1021/acsmacrolett.4c00347
2. Methods for processing the data: ODNP data was processed using the hydrationGUI within the hanlab python package (https://pypi.org/project/hanlab/). Data was collected using the UCSB "rb_dnp1" program used at the CNSI facility. Rotational correlation times plotted in Figure S14 were normalized by literature values of aqueous sodium chloride solution viscosities.
3. Instrument- or software-specific information needed to interpret the data: N/A
4. Standards and calibration information, if appropriate: Measured spin concentrations were calibrated to known concentrations samples of 4-hydroxy TEMPO in water.
5. Environmental/experimental conditions: N/A
6. Describe any quality-assurance procedures performed on the data: Additional control ODNP measurements were taken on 4-hydroxy TEMPO in water, which showed k_sigma values in agreement with the literature value of 95.4 1/s*M
7. People involved with sample collection, processing, analysis and/or submission: Shawn Mengel, Anton Semerdjiev, Audra DeStefano, Thomas Webber