This README.md file was generated on 20231023 by Shawn Mengel

GENERAL INFORMATION

1. Title of Dataset: Diffusely Charged Polymeric Zwitterions as Loosely Hydrated Marine Antifouling Coatings

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: Wen Guo
   Institution: University of Michigan
   Address: Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48103
   Email: weguo@umich.edu

   D. Associate or Co-investigator Contact Information
   Name: Guangyao Wu
   Institution: University of Michigan
   Address: Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48103
   Email: guangyaw@umich.edu

   E. Associate or Co-investigator Contact Information
   Name: John A. Finlay
   Institution: Newcastle University
   Address: School of Natural and Environmental Studies, Newcastle University, Newcastle upon Tyne NE1 7RU
   Email: john.finlay@newcastle.ac.uk

   F. Associate or Co-investigator Contact Information
   Name: Peter Allen
   Institution: Newcastle University
   Address: School of Natural and Environmental Studies, Newcastle University, Newcastle upon Tyne NE1 7RU
   Email: peter.allen@newcastle.ac.uk

   G. Associate or Co-investigator Contact Information
   Name: Anthony S. Clare
   Institution: Newcastle University
   Address: School of Natural and Environmental Studies, Newcastle University, Newcastle upon Tyne NE1 7RU
   Email: tony.clare@newcastle.ac.uk

   H. Associate or Co-investigator Contact Information
   Name: Riddhiman Medhi
   Institution: Cornell University
   Address: Department of Materials Science and Engineering, Cornell University, Ithaca, New York, 14583
   Email: riddhiman.medhi@scranton.edu

   I. Associate or Co-investigator Contact Information
   Name: Zhan Chen
   Institution: University of Michigan
   Address: Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48103
   Email: zhanc@umich.edu

   J. Associate or Co-investigator Contact Information
   Name: Christopher K. Ober
   Institution: Cornell University
   Address: Department of Materials Science and Engineering, Cornell University, Ithaca, New York, 14583
   Email: cko3@cornell.edu

3. Date of data collection (single date, range, approximate date): 2021-08-01 to 2023-07-01

4. Geographic location of data collection: Santa Barbara, CA; Ann Arbor, MI; Newcastle upon Tyne, UK

5. Information about funding sources that supported the collection of the data: This research was primarily supported by the Office of Naval Research awards N00014-16-1-2960, N00014-20-1-2248, N00014-20-1-2152, N00014-20-1-2234, N00014-23-1-2127, and N00014-23-1-2142. This work made use of the Cornell University NMR Facility, which is supported, in part, by the NSF through MRI award CHE-1531632. Polymer post-functionalization leveraged shared experimental facilities supported by the NSF MRSEC program under Award No. DMR 1720256. SDM acknowledges support from the National Science Foundation Graduate Research Fellowship (DGE 2139319).

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/acs.langmuir.3c02492

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. (2023), Diffusely Charged Polymeric Zwitterions as Loosely Hydrated Marine Antifouling Coatings, Dryad, Dataset, 10.5061/dryad.5mkkwh7ct

DATA & FILE OVERVIEW

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

   A. Figure2: Sum Frequency Generation spectra in the O-H stretch region, ssp polarization combination.
   a. Figure2a_SFG_ssp_water.csv
   1. Variables: sample name (units=none), liquid type (units=none), wavenumber (units=inverse centimeters), SFG intensity (units=arbitrary)
   2. Column names: sample, environment, wavenumber, SFG
   b. Figure2b_SFG_ssp_saltwater.csv
   1. Variables: sample name (units=none), liquid type (units=none), wavenumber (units=inverse centimeters), SFG intensity (units=arbitrary)
   2. Column names: sample, environment, wavenumber, SFG

   B. Figure3: Sum Frequency Generation spectra in the amide stretch region, fibrinogen adsorption assay.
   a. Figure3_SFG_fibrinogen.csv
   1. Variables: sample name (units=none), polarization combination (units=none), wavenumber (units=inverse centimeters), SFG intensity (units=arbitrary)
   2. Column names: sample, polarization, wavenumber, SFG

   C. Figure4: Ulva linza marine fouling assay results
   a. Figure4a_assay_settlement.txt
   1. Variables: sample name (units=none), spore density (units=cells per square millimeter), 95 percent confidence interval (units=cells per square millimeter)
   2. Column names: sample, density_mm2, 95_confidence
   b. Figure4b_assay_removal.txt
   1. Variables: sample name (units=none), percent cells removed (units=percent), upper standard error bound (units=percent), lower standard error bound (units=percent)
   2. Column names: sample, percent_removed, upper, lower
   c. Figure4c_assay_remainingbiomass.txt
   1. Variables: sample name (units=none), remaining biomass (units=relative fluorescence units), standard error (units = relative fluorescence units)
   2. Column names: sample, remaining, standard_error

   D. TableS1: Triblock copolymer molecular weight obtained by GPC and NMR
   a. TableS1_GPCandNMR_triblock.txt
   1. Variables: Label (units=none), characterization type (units=none), value (units=varied), units (units=none), notes (units=none)
   2. Column names: Label, parameter, value, units, notes

   E. FigureS2: NMR of triblock after AmSH click reaction, recorded in CDCl3
   a. FigureS2_NMR_triblock_AmSH.csv
   1. Variables: 1H NMR chemical shift (units=parts per million), intensity (units=arbitrary)
   2. Column names: shift, intensity

   F. FigureS3: NMR of triblock after ImSH click reaction, recorded in CDCl3
   a. FigureS3_NMR_triblock_ImSH.csv
   1. Variables: 1H NMR chemical shift (units=parts per million), intensity (units=arbitrary)
   2. Column names: shift, intensity

   G. FigureS4: NMR of triblock after PyrSH click reaction, recorded in CDCl3
   a. FigureS4_NMR_triblock_PyrSH.csv
   1. Variables: 1H NMR chemical shift (units=parts per million), intensity (units=arbitrary)
   2. Column names: shift, intensity

   H. FigureS5: NMR of AmTFSI-functionalized triblock polymer, recorded in CDCl3
   a. FigureS5_NMR_triblock_AmTFSI.csv
   1. Variables: 1H NMR chemical shift (units=parts per million), intensity (units=arbitrary)
   2. Column names: shift, intensity

   I. FigureS6: NMR of ImTFSI-functionalized triblock polymer, recorded in CDCl3
   a. FigureS6_NMR_triblock_ImTFSI.csv
   1. Variables: 1H NMR chemical shift (units=parts per million), intensity (units=arbitrary)
   2. Column names: shift, intensity

   J. FigureS7: NMR of PyrTFSI-functionalized triblock polymer, recorded in CDCl3
   a. FigureS7_NMR_triblock_PyrTFSI.csv
   1. Variables: 1H NMR chemical shift (units=parts per million), intensity (units=arbitrary)
   2. Column names: shift, intensity

   K. TableS2: Calculated molecular volumes of the cationic groups, using group contribution theory
   a. TableS2_molecular_volumes.txt
   1. Variables: cation label (units=none), van der Waals volume (units=cubic angstroms), molecular volume (units=cubic angstroms)
   2. Column names: cation, vdw volume, molecular volume

   L. FigureS9: SFG spectra of zwitterionic surfaces, centered on the O-H stretch, ppp polarization combination
   a. FigureS9_SFG_ppp_water.csv
   1. Variables: sample name (units=none), liquid type (units=none), wavenumber (units=inverse centimeters), SFG intensity (units=arbitrary)
   2. Column names: sample, environment, wavenumber, SFG

   M. FigureS10: Water droplet contact angle of zwitterionic surfaces
   a. FigureS10_contact_angles.csv
   1. Variables: sample name (units=none), contact angle (units=degrees)
   2. Column names: sample, contact angle

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

5. Experimental context of each technique:

   1. Sum frequency generation (SFG) measures the quantity of oriented molecules at an interface. In this work, it is used to measure surface hydration and protein fouling. The OH stretch region informs about hydration state, while the amide region informs about protein adhesion. Measurements were also taken in salt water to evaluate the effect of charge screening on surface hydration.
   2. Ulva linza assays measure the adhesion and removal of algae spores to the polymer surfaces, which is a performance metric for marine antifouling coatings. Ideal coatings should have low spore settlement and high biomass removal.
   3. Gel permeation chromatography (GPC) and nuclear magnetic resonance (NMR) are used for characterizing the synthesized polymers. GPC is used to measure molecular weight of each polymer block. NMR is used to measure the level of sidechain functionalization and the efficiency of each step.
   4. Water contact angles measure the hydrophilicity of the polymer surfaces, which is a secondary metric for the amount of water bound to the different zwitterion types. These measurements were taken using a drop of fresh water on a flat surface in air. Larger angles correspond to more hydrophilic coatings.

METHODOLOGICAL INFORMATION

1. Description of methods used for collection/generation of data: See published main text. https://doi.org/10.1021/acs.langmuir.3c02492

2. Methods for processing the data: N/A

3. Instrument- or software-specific information needed to interpret the data: N/A

4. Standards and calibration information, if appropriate: N/A

5. Environmental/experimental conditions: N/A

6. Describe any quality-assurance procedures performed on the data: N/A

7. People involved with sample collection, processing, analysis and/or submission: Shawn Mengel, Wen Guo, Guangyao Wu, John A. Finlay, Peter Allen, Anthony S. Clare, Riddhiman Medhi