add metadata for data tables

pierre-24 · Aug 22, 2024 · f9df1ba · f9df1ba
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diff --git a/TODO.md b/TODO.md
@@ -41,6 +41,7 @@ For v3.0 (to be submitted):
 For v4.0 (first round of comments from reviewers):
 
 - [x] Update SI
-- [ ] Metadata for all column of CSVs
-- [ ] Update Zenodo
-- [ ] Mark change properly!
+- [x] Metadata for all column of CSVs
+- [x] Update Zenodo
+- [x] Mark change properly!
+- [ ] Move point in graphs
diff --git a/data/Data_cplx_Kx1.csv b/data/Data_cplx_Kx1.csv
diff --git a/data/Data_cplx_Kx2.csv b/data/Data_cplx_Kx2.csv
@@ -1,4 +1,4 @@
-,name,family,z,solvent_model,solvent,nelect,H_cplx_ox,S_cplx_ox,G_cplx_ox,r_A_ox,r_AX_ox,H_cplx_rad,S_cplx_rad,G_cplx_rad,r_A_rad,r_AX_rad,H_cplx_red,S_cplx_red,G_cplx_red,r_A_red,r_AX_red
+id,name,family,z,solvent_model,solvent,nelect,H_cplx_ox,S_cplx_ox,G_cplx_ox,r_A_ox,r_AX_ox,H_cplx_rad,S_cplx_rad,G_cplx_rad,r_A_rad,r_AX_rad,H_cplx_red,S_cplx_red,G_cplx_red,r_A_red,r_AX_red
 0,mol_02,Family.P6O,0,SMD,acetonitrile,86,-638.701876094092,0.000126104968248707,-638.739474290376,3.32916564365692,5.54589044678442,-638.701683471887,0.000128839186139634,-638.740096875235,3.29958300239661,6.09078405789167,-638.702767643895,0.000125906667483934,-638.740306716806,3.34822905687088,5.84711674077191
 1,mol_03,Family.P6O,0,SMD,acetonitrile,108,-638.702741589342,0.000121272575517094,-638.738899007732,3.91778024431751,6.34639868602007,-638.701144299173,0.000123792868329658,-638.738053142865,3.90516091331277,6.06483414232282,-638.70280679282,0.000121548306724565,-638.73904642047,3.89547245951191,5.4886121702854
 2,mol_04,Family.P6O,0,SMD,acetonitrile,94,-638.700236735864,0.000129516451872165,-638.738852065989,3.36476433489891,5.93947166553998,-638.702306766691,0.000124119514562852,-638.739312999958,3.35557615001879,6.36194493745243,-638.705198254104,0.00012531820751853,-638.742561877676,3.35161722281654,6.5672197219588

diff --git a/data/Data_pot.csv b/data/Data_pot.csv
@@ -1,4 +1,4 @@
-,name,family,z,hammet,inductive,r,px,Qxx,method,has_cation,has_anion,solvent_model,solvent,E_ox,E_red,r_ox,r_rad,r_red
+id,name,family,z,hammet,inductive,r,px,Qxx,method,has_cation,has_anion,solvent_model,solvent,E_ox,E_red,r_ox,r_rad,r_red
 0,mol_02,Family.P6O,0,,,2.87,-0.1172,-0.0856,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,4.99063120812876,2.3210944512185,3.32916564365692,3.29958300239661,3.34822905687088
 1,mol_03,Family.P6O,0,0.45,,2.866,0.7391,4.5213,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.14774539378464,2.37074296708237,3.91778024431751,3.90516091331277,3.89547245951191
 2,mol_04,Family.P6O,0,-0.66,,2.886,0.8377,-1.6942,wB97XD/6-311+G(d),False,False,SMD,acetonitrile,5.05779606571344,2.34339010076674,3.36476433489891,3.35557615001879,3.35161722281654

diff --git a/data/README.md b/data/README.md
@@ -0,0 +1,10 @@
+# Data package for this publication
+
+Description of the data is found in [`datapackage.json`] described using the [Frictionless format for data package](https://specs.frictionlessdata.io/data-package/) (which is more or less self-explainatory).
+In particular, [field descriptors](https://specs.frictionlessdata.io/table-schema/#field-descriptors) are provided.
+
+Validate the schema and the data using:
+
+```bash
+frictionless validate datapackage.json
+```