Updates following discussion with JN and IM NO_JIRA

Option_B/Example_file.csv

@@ -0,0 +1,2 @@
+SYSTEM,FORM,TYPE,MEASURAND,VALUE,STDEV,UNIT,REFERENCE/AUTHOR
+4-Hydroxy-Acetophenone,Form 1,SCXRD,lattice_a,1.1372,0.0009,nm,10.1021/jacs.9b06634

Option_B/README.md

@@ -0,0 +1,36 @@
+# Format
+
+This folder presents an alternative approach to recording experimental data for the action: one csv file with each value given
+appropriate metadata on a single line. The column headings will be
+
+## System (optional)
+
+Either record the systems (Benzophenone etc.) inside one csv file, or have seperate csv files for each system
+
+## Form
+
+Polymorph common name
+
+## TYPE
+
+Measurement type (DSC etc.)
+
+## MEASUREMENT
+
+What is being recorded (melting point etc.)
+
+## VALUE
+
+The measurement
+
+## STDEV
+
+error associated with the measurement
+
+## UNIT
+
+Measurement units (K etc.)
+
+## REFERENCE/AUTHOR
+
+If unpublished data, then contributing scientist name and email address, else the DOI

README.md

@@ -1,3 +1,8 @@
 # collaboration-bestcsp-experimental-data
 
 Sharing of experimental data for validating computational methods as part of the BEST-CSP project, see <https://www.cost.eu/actions/CA22107>
+
+This repository contains individual folders for each of the systems considered in this Action, and an example "System_template" to illustrate the format
+
+Within each folder are sub folders for each of the physical properties, with .csv files for standardised recording of data. Keeping the experimental data
+to a standard format will aid model building/ statistical assessment of results, and csv files are machine readable

System_Template/Enthalpy_of_formation/Experimental_data.csv

@@ -1 +1 @@
-Form (REFCODE),Temperature (K),Value (kJ/mol),error,Comments,Reference/author
+Form (REFCODE),Temperature (K),Value (kJ/mol),Error,Comments,Reference/Author

System_Template/Enthalpy_of_formation/Readme.md

@@ -1,25 +1,27 @@
+# Format
+
 Template file for recording Enthalpy of Formation Experimental data. The file (csv) contains several columns:
 
-# Form (REFCODE)
+## Form (REFCODE)
 
-it is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
+It is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
 
-# Temperature
+## Temperature (K)
 
-in Kelvin
+In Kelvin
 
-# Value (kJ/mol)
+## Value (kJ/mol)
 
 Enthalpy of Formation, in kJ/mol
 
-# error
+## Error
 
-self explanatory
+Self explanatory
 
-# Comments
+## Comments
 
-Anything the contributor considers pertinent to the reported value (pressure, ambient conditions etc.) please avoid commas!
+Anything the contributor considers pertinent to the reported value (pressure, ambient conditions etc.); please avoid commas and qoute marks!
 
-# Reference/author
+## Reference/Author
 
-If the value is from the literature, then leave a d.o.i, otherwise, the email address of the reporter
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter

System_Template/Heat_Capacity/Experimental_data.csv

@@ -1 +1 @@
-Form (REFCODE),Temperature,Value (kJ/mol),error,Comments,Reference/author
+Form (REFCODE),Temperature (K),Value (J/K),Error,Comments,Reference/Author

System_Template/Heat_Capacity/README.md

@@ -0,0 +1,27 @@
+# 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 qoute marks!
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter

System_Template/IR_drift/Experimental_data.csv

@@ -1 +1 @@
-Form (REFCODE),Temperature,Value (kJ/mol),error,Comments,Reference/author
+Form (REFCODE),Temperature,Value (cm-1),Error,Comments (Assignments),Reference/Author

System_Template/IR_drift/README.md

@@ -0,0 +1,27 @@
+# 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

System_Template/Phase_Transition/Experimental_data.csv

@@ -1 +1 @@
-Form (REFCODE),Temperature,Value (kJ/mol),error,Comments,Reference/author
+Starting Form (REFCODE),Ending Form (REFCODE),Onset Temperature (K),Max Temperature (K),Error,Comments,Reference/Author

System_Template/Phase_Transition/README.md

@@ -0,0 +1,31 @@
+# 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 qoute marks!
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter

System_Template/README.md

@@ -1,24 +1,24 @@
-## Notes
+# 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 in each System folder, with high level details about the system
+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 branching from this repo, adding the data 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
+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 contents
+## README.md contents
 
-within each readme, name of compound, SMILES, pictures etc. could be recorded
+within each README.md, name of compound, SMILES, pictures etc. could be recorded

System_Template/Single_crystal_data/Experimental_data.csv

@@ -1 +1 @@
-Form (REFCODE),Temperature (K),R factor/%,a,b,c,alpha,beta ,gamma,Comments,Reference/author
+Form (REFCODE),Temperature (K),R factor/%,a,b,c,alpha,beta,gamma,Comments,Reference/Author

System_Template/Single_crystal_data/Readme.md

@@ -1,25 +1,27 @@
+# Format
+
 Template file for recording single crystal SCXRD Experimental data. The file (csv) contains several columns:
 
-# Form (REFCODE)
+## Form (REFCODE)
 
-it is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
+It is expected that this column will contain the common name of the polymorphic form, and if applicable, the CSD Refcode
 
-# Temperature
+## Temperature
 
-in Kelvin
+In Kelvin
 
-# R factor/%
+## R factor/%
 
-as a %
+As a %
 
-# Cell Parameters (a b c alpha beta  gamma)
+## Six columns, for Cell Parameters (a b c alpha beta  gamma)
 
-in Angstroms and Degrees
+In Angstroms and Degrees
 
-# Comments
+## Comments
 
 General comments about the experiment that would be useful to know from a modelling perspective
 
-# Reference/author
+## Reference/Author
 
-Name/e-mail of contributing author if unpublished, or doi link
+Name/e-mail of contributing author if unpublished, or DOI link

System_Template/Solubility/Experimental_data.csv

@@ -1 +1 @@
-Form (REFCODE),Temperature,Value (kJ/mol),error,Comments,Reference/author
+Form (REFCODE),Temperature (K),Value (x),error,Comments,Reference/author

System_Template/Solubility/README.md

@@ -0,0 +1,27 @@
+# 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
+
+## Error
+
+Self explanatory
+
+## Comments
+
+Anything the contributor considers pertinent to the reported value (pressure, ambient conditions etc.); please avoid commas and qoute marks!
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter

System_Template/Vapor_Pressure/Experimental_data.csv

@@ -1 +1 @@
-Form (REFCODE),Temperature,Value (kJ/mol),error,Comments,Reference/author
+Form (REFCODE),Temperature (K),Value (Pa),error,Comments,Reference/author

System_Template/Vapor_Pressure/README.md

@@ -0,0 +1,23 @@
+# 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 qoute marks!
+
+## Reference/Author
+
+If the value is from the literature, then leave a DOI, otherwise, the email address of the reporter