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Supplementary data and representative scripts for multiscale modeling of NMR spectroscopy in aqueous alkali fluoride solutions

Published by National Institute of Standards and Technology | National Institute of Standards and Technology | Catalog Last Checked: September 02, 2026 at 07:18 PM | Dataset Last Updated: June 11, 2025
This data publication provides raw data, processed data, dataframes, and representative scripts to support our recent work on NMR spectroscopy of aqueous alkali fluoride solutions. The repository contains both experimental NMR spectroscopy data and multiscale modeling data for 23Na and 19F in sodium fluoride (NaF) solutions, as well as 19F data for other Group I alkali metal fluorides (LiF, KF, RbF, and CsF). A comprehensive collection of raw and processed experimental data for NaF and TMAF NMR measurements is included in the file Experimental_NMR_data_NaF.zip (see the enclosed README.txt file for more information). This repository also contains all cluster geometries and a comprehensive set of dataframes for quantum chemical NMR shielding tensors, radial distribution functions, and ion-pair speciation calculations. Representative scripts in Python and Perl are provided for data analysis and processing. The data and scripts presented here support the findings reported in the associated publication, "NMR Spectroscopy and Multiscale Modeling Shed Light on Ion-Solvent Interactions and Ion Pairing in Aqueous NaF Solutions." A subsequent publication, currently in preparation, extends this work to other Group I alkali metal fluorides. Please see the README.md file for additional markdown-formatted details on the software used and additional notes for the data and scripts included in this publication. * Description of each zip file - Experimental_NMR_data_NaF.zip: a comprehensive collection of raw and processed experimental data for NaF and TMAF NMR measurements is included in the file. See enclosed README.txt - csvs.zip: CSV files containing analysis data, including: * m-AMOEBA09__nmr.csv: raw quantum chemical NMR data for each cluster configuration reported for F and Na * m-AMOEBA09__nmr_FI.csv: NMR data for free ions * m-AMOEBA09__nmr_ionpair_distance.csv: quantum chemical NMR data averaged as a function of ion-pair distance. See Jupyter notebook * m-AMOEBA09__nmr_concentration.csv: temperature and concentration dependence determined from combining ion-pair distance data with ion-pair speciation data * m-AMOEBA09__XF-rdf.csv: Radial distribution functions for XF (X = alkali metal) pairs * m-AMOEBA09__XF-speciation.csv: Speciation data for XF pairs - ipynbs.zip: Jupyter notebooks used for data analysis and visualization - params.zip: Parameter files for Tinker MD, including the modified AMOEBA09 forcefield (m-AMOEBA09) (params/xf_m-amoeba09.prm) and the minimally augmented def2-TZVP basis sets (ma-TZVP) were used for quantum chemical calculations (params/ma-TZVP.gbs). reference: J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010)[Source of basis sets downloaded in Gaussian format](https://comp.chem.umn.edu/basissets/basis.cgi) - scripts.zip: Representative scripts used for analysis, including: * mdanalysis: Scripts using MDAnalysis for trajectory analysis * perl: Perl scripts used for data processing, including NMR workflow scripts (lib/NMRWorkflow) - XF_MD_NMR.dgraphs MacOS datagraph file containing graphing of dataframes in csvs directory - xyzs.zip: Coordinate files for ion-pair water clusters extracted from MD trajectories, organized by simulation timestep (1fs or 2fs) and alkali metal fluoride (e.g., NaF, LiF, KF, RbF, CsF) * Disclaimer Trade names are provided only to specify the source of information and procedures adequately and do not imply endorsement by the National Institute of Standards and Technology. Similar products by other developers may be found to work as well or better.

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Complete Metadata
@type dcat:Dataset
accessLevel public
accrualPeriodicity irregular
bureauCode 
[
  "006:55"
]
contactPoint 
{
  "fn": "Demian Riccardi",
  "hasEmail": "mailto:demian.riccardi@nist.gov"
}
description This data publication provides raw data, processed data, dataframes, and representative scripts to support our recent work on NMR spectroscopy of aqueous alkali fluoride solutions. The repository contains both experimental NMR spectroscopy data and multiscale modeling data for 23Na and 19F in sodium fluoride (NaF) solutions, as well as 19F data for other Group I alkali metal fluorides (LiF, KF, RbF, and CsF). A comprehensive collection of raw and processed experimental data for NaF and TMAF NMR measurements is included in the file Experimental_NMR_data_NaF.zip (see the enclosed README.txt file for more information). This repository also contains all cluster geometries and a comprehensive set of dataframes for quantum chemical NMR shielding tensors, radial distribution functions, and ion-pair speciation calculations. Representative scripts in Python and Perl are provided for data analysis and processing. The data and scripts presented here support the findings reported in the associated publication, "NMR Spectroscopy and Multiscale Modeling Shed Light on Ion-Solvent Interactions and Ion Pairing in Aqueous NaF Solutions." A subsequent publication, currently in preparation, extends this work to other Group I alkali metal fluorides. Please see the README.md file for additional markdown-formatted details on the software used and additional notes for the data and scripts included in this publication. * Description of each zip file - Experimental_NMR_data_NaF.zip: a comprehensive collection of raw and processed experimental data for NaF and TMAF NMR measurements is included in the file. See enclosed README.txt - csvs.zip: CSV files containing analysis data, including: * m-AMOEBA09__nmr.csv: raw quantum chemical NMR data for each cluster configuration reported for F and Na * m-AMOEBA09__nmr_FI.csv: NMR data for free ions * m-AMOEBA09__nmr_ionpair_distance.csv: quantum chemical NMR data averaged as a function of ion-pair distance. See Jupyter notebook * m-AMOEBA09__nmr_concentration.csv: temperature and concentration dependence determined from combining ion-pair distance data with ion-pair speciation data * m-AMOEBA09__XF-rdf.csv: Radial distribution functions for XF (X = alkali metal) pairs * m-AMOEBA09__XF-speciation.csv: Speciation data for XF pairs - ipynbs.zip: Jupyter notebooks used for data analysis and visualization - params.zip: Parameter files for Tinker MD, including the modified AMOEBA09 forcefield (m-AMOEBA09) (params/xf_m-amoeba09.prm) and the minimally augmented def2-TZVP basis sets (ma-TZVP) were used for quantum chemical calculations (params/ma-TZVP.gbs). reference: J. Zheng, X. Xu, and D. G. Truhlar Theor. Chem. Acc. 128, 295-305 (2010)[Source of basis sets downloaded in Gaussian format](https://comp.chem.umn.edu/basissets/basis.cgi) - scripts.zip: Representative scripts used for analysis, including: * mdanalysis: Scripts using MDAnalysis for trajectory analysis * perl: Perl scripts used for data processing, including NMR workflow scripts (lib/NMRWorkflow) - XF_MD_NMR.dgraphs MacOS datagraph file containing graphing of dataframes in csvs directory - xyzs.zip: Coordinate files for ion-pair water clusters extracted from MD trajectories, organized by simulation timestep (1fs or 2fs) and alkali metal fluoride (e.g., NaF, LiF, KF, RbF, CsF) * Disclaimer Trade names are provided only to specify the source of information and procedures adequately and do not imply endorsement by the National Institute of Standards and Technology. Similar products by other developers may be found to work as well or better.
distribution 
[
  {
    "title": "XF_MD_NMR.dgraphs",
    "mediaType": "application/octet-stream",
    "description": "A DataGraph project file containing the aggregated datasets and visual plots generated for this study. This file requires the DataGraph application that is available on macOS.",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-3157/XF_MD_NMR.dgraphs"
  },
  {
    "title": "Jupyter Notebooks",
    "mediaType": "application/zip",
    "description": "Interactive Python notebooks containing the code used to analyze the study's dataframes, including the calculation of radial distribution functions, minimum-distance distributions, and 19F chemical shifts.",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-3157/ipynbs.zip"
  },
  {
    "title": "README.md",
    "mediaType": "text/markdown",
    "description": "markdown file containing description of files and tools",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-3157/README.md"
  },
  {
    "mediaType": "application/zip",
    "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-3157/Experimental_NMR_data_NaF.zip"
  },
  {
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-3157/Experimental_NMR_data_NaF.zip.sha256"
  },
  {
    "mediaType": "application/zip",
    "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-3157/csvs.zip"
  },
  {
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-3157/csvs.zip.sha256"
  },
  {
    "mediaType": "application/zip",
    "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-3157/params.zip"
  },
  {
    "mediaType": "text/plain",
    "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-3157/params.zip.sha256"
  },
  {
    "mediaType": "application/zip",
    "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-3157/scripts.zip"
  },
  {
    "title": "XF_MD_NMR",
    "mediaType": "application/octet-stream",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-3157/XF_MD_NMR.dgraphs"
  },
  {
    "title": "xyzs",
    "mediaType": "application/zip",
    "downloadURL": "https://data.nist.gov/od/ds/mds2-3157/xyzs.zip"
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]
identifier ark:/88434/mds2-3157
issued 2025-07-09
keyword 
[
  "Ion Pairing",
  "Ions",
  "Molecular Dynamics",
  "Multiscale Modeling",
  "Nuclear magnetic resonance spectroscopy",
  "Polarizable Forcefields",
  "Quantum Chemistry",
  "Solvation"
]
landingPage https://data.nist.gov/od/id/mds2-3157
language 
[
  "en"
]
license https://www.nist.gov/open/license
modified 2025-06-11 00:00:00
programCode 
[
  "006:045"
]
publisher 
{
  "name": "National Institute of Standards and Technology",
  "@type": "org:Organization"
}
references 
[
  "https://doi.org/10.1021/acs.jpcb.4c03521",
  "https://doi.org/10.1021/acs.jpcb.5c08394"
]
theme 
[
  "Chemistry:Analytical chemistry",
  "Chemistry:Molecular characterization",
  "Chemistry:Theoretical chemistry and modeling",
  "Physics:Atomic, molecular, and quantum",
  "Physics:Spectroscopy"
]
title Supplementary data and representative scripts for multiscale modeling of NMR spectroscopy in aqueous alkali fluoride solutions

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