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Releases: IUPAC/Dissociation-Constants

v2.2

18 Sep 22:48
@jonwzheng jonwzheng
v2-2
92729fe
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This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.

The digitized books in this collection include:

  • Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
  • Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
  • Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972

Updates from v2.1:

  • The phenylglycines, perrin3262-3281, despite their names as presented in the text, appear to correspond to the N-phenylglycine forms instead. Their SMILES and InChI have been updated.
  • Fixed erroneous pKaH1/pKa1 labels
    • Serjeant
      • 2291, 2457-2458, 5279, 6373
    • Perrin
      • 125, 1255, 1948, 1968, 2026, 2700, 3027, 3029, 3040-3051, 3070, 3075, 3076, 3191, 3246, 3231, 3283
    • Perrin_supp
      • 5111, 5188, 5189, 5291-5293, 6185, 6307, 6438, 6653, 6685, 6689, 6700, 6713, 7491, 7563, 7564, 7592, 7728, 7730, 7737, 7753, 8132, 8259-8261
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v2.1

10 Jul 19:07
@jonwzheng jonwzheng
v2-1
0b5a488
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v2.1

This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.

The digitized books in this collection include:

  • Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
  • Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
  • Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972

Updates from v2.0:

  • Updates a handful of entries with wrong SMILES: perrin_supp: 4250, 6664, 6665, 6667
  • Update some entries with pKa ordering inconsistent with the remainder of the dataset:
    • Perrin:
      • 1876, 2862, 2867, 3109, 3192, 3198, 3215, 3252, 3302
    • Perrin Supplement:
      • 5082, 7699, 7700, 7497, 7505, 7554-7557, 7566, 7593,7596-7598, 7600, 7603-7611, 7619, 7623
    • Serjeant:
      • 3217, 3224, 3229, 3231, 3824, 4365, 4776, 4777, 5869, 6021
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v2.0

20 May 19:52
@jonwzheng jonwzheng
v2-0
94c871c
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GPG key ID: B5690EEEBB952194
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v2.0

This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset. For more information, please review the IUPAC pKa Data Digitization Report attached in this repository. Our validation process is ongoing and will continue; please be advised that a few errors and inconsistencies may still exist.

Changes from v1.0:

  • Correction of erroneous pKa types for amphoteric molecules
  • Addition of SMILES strings for several thousand new entries, based on manual translation of IUPAC name to SMILES strings
  • New descriptive metadata columns including "solvent", "acidity label"
  • Fixed some entries missing pressures in "pressure" column
  • Fixed dozens of typos in digitization, including several outliers that were off by many pH units
  • Temperatures are now processed to mostly be numeric/floats, with the original temperature data still retained in "original_T" column
  • InChI strings
  • Unique entry IDs (old IDs were not unique)
  • Scans for references from the Serjeant work

Full Changelog: v1-0_initial-release...v2-0

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v1.0

21 Oct 18:16
@jonwzheng jonwzheng
v1-0_initial-release
ea456a0
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
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v1.0

This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset.

This is the first release of this dataset. The detailed process of digitization and curation of this dataset can be found in the IUPAC pKa Data Digitization Report attached in this repository. Our validation process is ongoing and will continue. Please be advised that a few errors and inconsistencies may still exist.

The digitized books in this collection include:

  • Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
  • Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965
  • Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972

For more information, please review the repository IUPAC/Dissociation-Constants.

Assets 2
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