Ijs Benzophenone enthalpy of fusion data

Benzophenone/Enthalpy_of_fusion/Monoclinic_beta.csv

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+Identifier,Form (REFCODE),Melting Onset Temperature (K),Value (kJ/mol),Comments,Reference/Author
+1,Monoclinic or Beta (BPHENO03),299.04,13.8,,M_Dudek_2024.1
+2,Monoclinic or Beta (BPHENO03),299.08,13.8,,M_Dudek_2024.1
+3,Monoclinic or Beta (BPHENO03),299.18,14.3,,M_Dudek_2024.1
+4,Monoclinic or Beta (BPHENO03),299.02,14.2,,M_Dudek_2024.1
+5,Monoclinic or Beta (BPHENO03),299.29,13.8,,M_Dudek_2024.1
+6,Monoclinic or Beta (BPHENO03),299.32,14.1,,M_Dudek_2024.1
+7,Monoclinic or Beta (BPHENO03),299.25,13.8,,https://doi.org/10.1515/zpch-1932-16103
+8,Monoclinic or Beta (BPHENO03),298.3,14.5,error of 0.3,https://doi.org/10.1021/acs.jced.6b00523
+9,Monoclinic or Beta (BPHENO03),298.25,15.1,error of 0.09 for temp and 0.1 for enthalpy,https://doi.org/10.1038/s41598-023-38985-y
+Benchmark value,Monoclinic or Beta (BPHENO03),298.97,14.156,STDEV.P 0.385 for temp and 0.414 for Enthalpy,

Benzophenone/Enthalpy_of_fusion/Orthorhombic_alpha.csv

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+Identifier,Form (REFCODE),Melting Onset Temperature (K),Value (kJ/mol),Comments,Reference/Author
+1,Orthorhombic or alpha (BPHENO19),321.55,18.59028844,,B_SPINGLER_2024.1
+2,Orthorhombic or alpha (BPHENO19),321.55,18.90188806,,B_SPINGLER_2024.1
+3,Orthorhombic or alpha (BPHENO19),321.62,18.93833246,,B_SPINGLER_2024.1
+4,Orthorhombic or alpha (BPHENO19),321.51,18.2495333,,B_SPINGLER_2024.1
+5,Orthorhombic or alpha (BPHENO19),321.51,18.23859998,,B_SPINGLER_2024.1
+6,Orthorhombic or alpha (BPHENO19),321.52,18.3041999,,B_SPINGLER_2024.1
+7,Orthorhombic or alpha (BPHENO19),321.39,18.23495554,,B_SPINGLER_2024.1
+8,Orthorhombic or alpha (BPHENO19),321.42,18.41535532,,B_SPINGLER_2024.1
+9,Orthorhombic or alpha (BPHENO19),321.42,17.9306448,,B_SPINGLER_2024.1
+10,Orthorhombic or alpha (BPHENO19),321.7,18.4,,M_ Dudek_2024.1
+11,Orthorhombic or alpha (BPHENO19),321.84,18.4,,M_ Dudek_2024.1
+12,Orthorhombic or alpha (BPHENO19),321.6,18.4,,M_ Dudek_2024.1
+13,Orthorhombic or alpha (BPHENO19),321.39,18.3,,M_ Dudek_2024.1
+14,Orthorhombic or alpha (BPHENO19),321.47,18.3,,M_ Dudek_2024.1
+15,Orthorhombic or alpha (BPHENO19),321.55,18.3,,M_ Dudek_2024.1
+16,Orthorhombic or alpha (BPHENO19),321.3,18.4,,M_ Dudek_2024.1
+17,Orthorhombic or alpha (BPHENO19),321.31,18.3,,M_ Dudek_2024.1
+18,Orthorhombic or alpha (BPHENO19),321.39,18.3,,M_ Dudek_2024.1
+19,Orthorhombic or alpha (BPHENO19),321.74,18.2,,M_ Dudek_2024.1
+20,Orthorhombic or alpha (BPHENO19),321.72,18.4,,M_ Dudek_2024.1
+21,Orthorhombic or alpha (BPHENO19),321.93,18.2,,M_ Dudek_2024.1
+22,Orthorhombic or alpha (BPHENO19),321.35,19.3,m = 13.6 mg,Kristof Vanhecke (Gent)
+23,Orthorhombic or alpha (BPHENO19),319.95,19.3,Their comment: Since there was no detailed instructions; I did two measurements (5 deg/min and 10 deg/min heating rates) under the dynamic nitrogen stream (50 ml/min). Measurements were performed on a TA instrument (DSC25) using standard type of TA aluminium crucibles (pan+lid),Mirta Rubcic/Josip Pozar (University of Zagreb) 
+24,Orthorhombic or alpha (BPHENO19),320.25,19.3,,Mirta Rubcic/Josip Pozar (University of Zagreb) 
+25,Orthorhombic or alpha (BPHENO19),320.35,18.5,,Marta Dudek (Polish Academy of Sciences)
+26,Orthorhombic or alpha (BPHENO19),321.05,19.6,m = 3.72 mg,Michela Romanini (Barcelona)�
+27,Orthorhombic or alpha (BPHENO19),319.85,18.2,,Agris Berzins / Kristine Krikle (Latvia)
+28,Orthorhombic or alpha (BPHENO19),321.25,18.4,,Doris Braun (University of Innsbruck)
+29,Orthorhombic or alpha (BPHENO19),321.15,18.2,,Doris Braun (University of Innsbruck)
+30,Orthorhombic or alpha (BPHENO19),321.35,18.6,,10.1021/acs.jced.6b00523
+31,Orthorhombic or alpha (BPHENO19),321.15,16.74,1932 citation,https://doi.org/10.1515/zpch-1932-16103
+32,Orthorhombic or alpha (BPHENO19),321.19,18.606,error quoted as 0.018 (value),https://doi.org/10.1016/S0021-9614(02)00261-6
+33,Orthorhombic or alpha (BPHENO19),321.03,18.19,error quoted as 0.05,https://doi.org/10.1016/0021-9614(83)90151-9
+34,Orthorhombic or alpha (BPHENO19),321.28,18.47,error quoted   0.01 (temp) and 0.02 (value),https://doi.org/10.1006/jcht.2002.0976
+35,Orthorhombic or alpha (BPHENO19),328,13.55,Enthalpy reported in the collected document from the Paris drive but can't see in the paper itself. Assume its calculated wrongly,https://doi.org/10.1016/j.molstruc.2008.02.045
+36,Orthorhombic or alpha (BPHENO19),321.3,18.6,error quoted 0.3,https://doi.org/10.1021/acs.jced.6b00523
+37,Orthorhombic or alpha (BPHENO19),320.9,19.3, error quoted 0.4 (temp) and  0.1 (value),https://doi.org/10.1038/s41598-023-38985-y
+Benchmark Value,Orthorhombic or alpha (BPHENO19),321.455,18.339,STDEV.P of melting onset is 1.187 and of enthalpy is 0.931,

Benzophenone/Enthalpy_of_fusion/README.md

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+# Format
+
+Template file for recording Enthalpy of Fusion experimental data. It is expected that data that is contributed without a publication will attempt to follow the protocol
+established by WG2 at the Zagreb meeting, with important deviations noted.
+The file (csv) contains several columns:
+
+## Identifer
+
+A persistent identifier so that users can discuss individual results
+
+## Form (REFCODE)
+
+It is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
+
+## Temperature (K)
+
+In Kelvin
+
+## Value (kJ/mol)
+
+Enthalpy of Fusion, in kJ/mol
+
+## Comments
+
+Anything the contributor considers pertinent to the reported value (pressure, ambient conditions etc.); please avoid commas and quote marks!
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, an identifier for the set of unpublished data.
+For example, I have used M_Dudek_2024.1 for the data contributed by Marta Dudek at the Zagreb meeting in March 2024
+
+## Outside of columns
+
+The final line in the file will be the Benchmark value. As an example (14/05/2024) I have used the average of temperature and enthalpy, and put the stdev.p in the comments.
+This should be replaced with a more thorough statistical analysis, that gives a higher weighting to data that was part of a set that included repeats, as agreed upon by WG6 before the Paris meeting

Benzophenone/Heat_Capacity/Experimental_data.csv

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+Form (REFCODE),Temperature (K),Value (J/K),Error,Comments,Reference/Author

Benzophenone/Heat_Capacity/README.md

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+# Format
+
+Template file for recording Heat Capacity Experimental data. The file (csv) contains several columns:
+
+## Form (REFCODE)
+
+It is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
+
+## Temperature (K)
+
+In Kelvin
+
+## Value (J/K)
+
+Heat Capacity in Joules per Kelvin
+
+## Error
+
+Self explanatory
+
+## Comments
+
+Anything the contributor considers pertinent to the reported value (pressure, ambient conditions etc.); please avoid commas and quote marks!
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter

Benzophenone/IR_drift/Experimental_data.csv

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+Form (REFCODE),Temperature,Value (cm-1),Error,Comments (Assignments),Reference/Author

Benzophenone/IR_drift/README.md

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+# Format
+
+Template file for recording Infra-Red Spectroscopy Experimental data. The file (csv) contains several columns:
+
+## Form (REFCODE)
+
+It is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
+
+## Temperature (K)
+
+In Kelvin
+
+## Value (cm-1)
+
+Infra-Red peak
+
+## Error
+
+Self explanatory
+
+## Comments (Assignments)
+
+Pertinent Information; if possible, peak assignments
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter

Benzophenone/Phase_Transition/Experimental_data.csv

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+Starting Form (REFCODE),Ending Form (REFCODE),Onset Temperature (K),Max Temperature (K),Error,Comments,Reference/Author

Benzophenone/Phase_Transition/README.md

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+# Format
+
+Template file for recording Phase Transition Experimental data. The file (csv) contains several columns:
+
+## Starting Form (REFCODE)
+
+It is expected that this column will contain the common name of the starting polymorphic form, and if applicable, the CSD Refcode
+
+## Ending Form (REFCODE)
+
+It is expected that this column will contain the common name of the ending polymorphic form, and if applicable, the CSD Refcode
+
+## Onset Temperature (K)
+
+In Kelvin
+
+## Max Temperature (K)
+
+In Kelvin
+
+## Error
+
+Self explanatory
+
+## Comments
+
+Anything the contributor considers pertinent to the reported value (pressure, ambient conditions etc.); please avoid commas and quote marks!
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter

Benzophenone/README.md

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+# System Template
+
+This is a template directory for an example system in the BEST-CSP project.
+There should be a folder for each property associated with the system, and a csv file
+that records the data, alongside appropriate metadata for how the data was generated.
+There is absolutely no expectation that every property will be filled in for each system,
+but please try to include as much detail as possible for the data that is recorded.
+
+There should be a README.md in each System folder, with high level details about the system
+
+## Submitting data
+
+In an ideal world, data would be contributed by trackers, branching from this github repository,
+adding the data to the relevant place, and then submitting a Pull review, setting Isaac Sugden, Jonas Nyman,
+Doris Braun, Ivo Rietveld, and the working group lead as reviewers. However, it is fine to submit data via email
+and we can update the repo, but please try to include metadata either way
+
+## Naming Conventions
+
+csv files should be named system_property.csv
+
+## README.md contents
+
+within each README.md, name of compound, SMILES, pictures etc. could be recorded

Benzophenone/Single_crystal_data/Experimental_data.csv

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+Form (REFCODE),Temperature (K),R factor/%,a,b,c,alpha,beta,gamma,Comments,Reference/Author

Benzophenone/Single_crystal_data/README.md

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+# Format
+
+Template file for recording single crystal SCXRD Experimental data. The file (csv) contains several columns:
+
+## Form (REFCODE)
+
+It is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
+
+## Temperature
+
+In Kelvin
+
+## R factor/%
+
+As a %
+
+## Six columns, for Cell Parameters (a b c alpha beta  gamma)
+
+In Angstroms and Degrees
+
+## Comments
+
+General comments about the experiment that would be useful to know from a modelling perspective
+
+## Reference/Author
+
+Name/e-mail of contributing author if unpublished, or DOI link

Benzophenone/Solubility/Experimental_data.csv

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+Form (REFCODE),Temperature (K),Value (x),error,Comments,Reference/author

Benzophenone/Solubility/README.md

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+# Format
+
+Template file for recording Solubility Experimental data. The file (csv) contains several columns:
+
+## Form (REFCODE)
+
+it is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
+
+## Temperature (K)
+
+In Kelvin
+
+## Value (x)
+
+Solubility as mole fraction. TBD in Zagreb: we should decide on mole fraction vs mg/ml (of solvent not solution)
+
+## Error
+
+Self explanatory
+
+## Comments
+
+Anything the contributor considers pertinent to the reported value (pressure, ambient conditions etc.); please avoid commas and quote marks!
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter

Benzophenone/Vapor_Pressure/Experimental_data.csv

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+Form (REFCODE),Temperature (K),Value (Pa),error,Comments,Reference/author

Benzophenone/Vapor_Pressure/README.md

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+# Format
+
+Template file for recording Vapor Pressure Experimental data. The file (csv) contains several columns:
+
+## Form (REFCODE)
+
+It is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
+
+## Value (Pa)
+
+Vapor Pressure in Pascals
+
+## Error
+
+Self explanatory
+
+## Comments
+
+Anything the contributor considers pertinent to the reported value (pressure, ambient conditions etc.); please avoid commas and quote marks!
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter