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update report and README with latest information
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IUPAC_pK_DataDigitizationReport.pdf

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README.md

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## License
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Copyright © 2024 International Union of Pure and Applied Chemistry.
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Copyright © 2025 International Union of Pure and Applied Chemistry.
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This material is available for reuse under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/) license with the following attribution: Reproduced by permission of International Union of Pure and Applied Chemistry.
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* `remarks`: Comments for this specific datapoint.
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* `method`: Code for the method used to determine this datapoint.
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* `assessment`: IUPAC critical evaluation of the data uncertainty.
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* `ref`: Code for the reference to the original source of this datapoint. Note: While we work on validating the digitized reference codes, scanned images of the reference codes are available in the `refs` folder.
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* `ref`: Code for the reference to the original source of this datapoint.
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* `ref_remarks`: Remarks pertaining specifically to the reference for this entry; e.g. "Thermodynamic quantities are derived from the results".
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* `entry_remarks`: Remarks pertaining to all entries for this chemical species, usually pointers to other data sources (e.g. Other values in B10).
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* `original_IUPAC_names`: IUPAC identifier for the chemical species originally presented in the reference work (with a few exceptions, see the report for details).
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* `cosolvent`: Solvent information, if parsable from the remarks column.
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### **Rows**:
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There are 24,213 rows corresponding to 10,626 unique molecules in the dataset (unique on the basis of InChI strings).
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There are 24,211 rows corresponding to 10,626 unique molecules in the dataset (unique on the basis of InChI strings).
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Specialized abbreviations used:
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* `pK`: dissociation constant of any type, e.g. a pKa, pKaH, pKb, etc.

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