AI4Green example .ELN file #79

JoeDavies-6 · 2024-07-22T08:49:05Z

Example .ELN file generated from AI4Green
Readme file with the ro-crate-metadata.json contents

NicolasCARPi · 2024-07-22T13:39:37Z

examples/AI4Green/README.md

+      },
+      "dateCreated": "2024-07-18 15:56:12",
+      "dateModified": "2024-07-18 16:05:51",
+      "comment": [


comment should look like this:

"comment": [ { "@id": "comment-id/AI4-001/5" } ],

NicolasCARPi · 2024-07-22T13:42:52Z

examples/AI4Green/README.md

+      "@id": "./author/7",
+      "@type": "Person",
+      "fullName": "Joe Davies",
+      "emailAddress": "[email protected]"


emailAddress is an invalid property, the correct one is simply email. See: https://schema.org/email and https://schema.org/Person

NicolasCARPi · 2024-07-22T13:43:19Z

examples/AI4Green/README.md

+    {
+      "@id": "./author/7",
+      "@type": "Person",
+      "fullName": "Joe Davies",


Split this in givenName and familyName. See https://schema.org/Person.

NicolasCARPi · 2024-07-22T13:45:29Z

examples/AI4Green/README.md

+      "name": "AI4-001-summary.pdf",
+      "description": "Reaction data uploaded by user",
+      "encodingFormat": "application/pdf",
+      "contentSize": "853054",


contentSize is an number, not a string.

It is a string actually https://schema.org/contentSize

In fact, there are discussions about its format, like "2 Gb" or "84120 B". For the .eln, can we all agree to use number of bytes and leave the conversion to the consumer? (so skip the units, because it's not clear what should be used and how).

And yeah, it probably should be a string, although I cannot find a definitive instruction about the type. Given that the schema is uncorrelated to its representation (rdf, json-ld, etc), it's probably fine to use a correct type depending on the kind of value. If we leave out the unit, then having it as "number" is correct. But I could totally agree on using it as string. It doesn't really matter, even if in my view, storing numbers as numbers is more correct.

It's unfortunate that even simple properties like this one leave room for interpretation. Our current examples are at least only split between two versions: number of bytes as number and number of bytes as string. We should just add this on the agenda for the next meeting and agree on one of these :)

#73 (comment)

NicolasCARPi · 2024-07-22T13:45:48Z

examples/AI4Green/README.md

+      "description": "Benzoic acid, ethylamine, diisopropylamine and HATU were mixed at RT for 2 hours. The reaction mixture was washed with aqueous sodium chloride and extracted in ethyl acetate. The resultant mixture was concentrated under vacuum and purified by silica gel, eluting at 70% ethyl acetate 30% cyclohexane. This yielded an off-white solid (100 mg, 82%). ",
+      "text": "\u003Ch2\u003EAI4-001\u003C/h2\u003E\u003Cdiv\u003EReaction Smiles: OC(=O)C1=CC=CC=C1.CCN\u003E\u003ECCNC(=O)C1=CC=CC=C1\u003Cdiv id=\"section-to-print\"\u003E\n\u003Ctable class=\"table table-sm\"\u003E\n\u003Ctbody\u003E\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003E№\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width:30%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EReactants/catalysts/reagents\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width:10%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EMol.Wt\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width:10%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EDensity (g/mL)\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width:10%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EConc. (M)\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width:10%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EEquiv.\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width:10%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EAmount (mmol)\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width:10%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EVolume (mL)\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width:10%;background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EMass (mg)\u003C/b\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E1\u003C/td\u003E\n\u003Ctd\u003EBenzoic Acid\u003C/td\u003E\n\u003Ctd\u003E122.12\u003C/td\u003E\n\u003Ctd\u003E\u003Cinput readonly=\"\" style=\"width:80px; border:none\" type=\"number\" value=\"\"/\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003Cinput readonly=\"\" style=\"width:80px; border:none\" type=\"number\" value=\"\"/\u003E\u003C/td\u003E\n\u003Ctd\u003E1\u003C/td\u003E\n\u003Ctd\u003E0.82\u003C/td\u003E\n\u003Ctd\u003E0.00\u003C/td\u003E\n\u003Ctd\u003E100\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E2\u003C/td\u003E\n\u003Ctd\u003EEthylamine\u003C/td\u003E\n\u003Ctd\u003E45.08\u003C/td\u003E\n\u003Ctd\u003E\u003Cinput readonly=\"\" style=\"width:80px; border:none\" type=\"number\" value=\"\"/\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003Cinput readonly=\"\" style=\"width:80px; border:none\" type=\"number\" value=\"\"/\u003E\u003C/td\u003E\n\u003Ctd\u003E2\u003C/td\u003E\n\u003Ctd\u003E1.64\u003C/td\u003E\n\u003Ctd\u003E0.00\u003C/td\u003E\n\u003Ctd\u003E73.8\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E3\u003C/td\u003E\n\u003Ctd\u003EDiisopropylamine\u003C/td\u003E\n\u003Ctd\u003E101.19\u003C/td\u003E\n\u003Ctd\u003E0.717\u003C/td\u003E\n\u003Ctd\u003E\u003Cinput readonly=\"\" style=\"width:80px; border:none\" type=\"number\" value=\"\"/\u003E\u003C/td\u003E\n\u003Ctd\u003E1.4\u003C/td\u003E\n\u003Ctd\u003E1.15\u003C/td\u003E\n\u003Ctd\u003E0.16\u003C/td\u003E\n\u003Ctd\u003E116\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E4\u003C/td\u003E\n\u003Ctd\u003EO-(7-Azabenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate\u003C/td\u003E\n\u003Ctd\u003E380.23\u003C/td\u003E\n\u003Ctd\u003E\u003Cinput readonly=\"\" style=\"width:80px; border:none\" type=\"number\" value=\"\"/\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003Cinput readonly=\"\" style=\"width:80px; border:none\" type=\"number\" value=\"\"/\u003E\u003C/td\u003E\n\u003Ctd\u003E1.2\u003C/td\u003E\n\u003Ctd\u003E0.98\u003C/td\u003E\n\u003Ctd\u003E0.00\u003C/td\u003E\n\u003Ctd\u003E374\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ESolvents\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003Ctd id=\"scrollToUnreacted\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EVolume (mL)\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E5\u003C/td\u003E\n\u003Ctd\u003EDimethylformamide\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003Ctd\u003E1\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003Ctd id=\"summary-product-cell\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EProduct\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EMol.Wt\u003C/b\u003E\u003C/td\u003E\n\u003Ctd colspan=\"2\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ETheoretical Yield (mg)\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\" title=\"The approximate mass of the limiting reactant which has not reacted. Used to calculate the reaction conversion.\"\u003E\u003Cb\u003EUnreacted (mg)\u003C/b\u003E\u003Ci class=\"bi bi-info-circle\"\u003E\u003C/i\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EProduct Mass (mg)\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003E% Yield\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E6\u003C/td\u003E\n\u003Ctd\u003EN-Ethylbenzamide\u003C/td\u003E\n\u003Ctd\u003E149.19\u003C/td\u003E\n\u003Ctd colspan=\"2\"\u003E122\u003C/td\u003E\n\u003Ctd\u003E5\u003C/td\u003E\n\u003Ctd\u003E100\u003C/td\u003E\n\u003Ctd\u003E81.86\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Cinput id=\"js-limited-reactant-mass\" type=\"hidden\" value=\"100\"/\u003E\n\u003Cinput id=\"js-main-product-mass\" type=\"hidden\" value=\"122.16672125777923\"/\u003E\n\u003Ctr\u003E\u003Ctd colspan=\"9\"\u003E \u003C/td\u003E\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003Ctd colspan=\"2\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EHazards\u003C/b\u003E\u003C/td\u003E\n\u003Ctd colspan=\"2\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EHazard Rating\u003C/b\u003E\u003C/td\u003E\n\u003Ctd colspan=\"2\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EExposure Potential\u003C/b\u003E\u003C/td\u003E\n\u003Ctd colspan=\"2\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ERisk Rating\u003C/b\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E1\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Reactant-Hazard-Sentence1\"\u003EH315 Causes skin irritation, H318 Causes serious eye damage, H372 Causes damage to organs through prolonged or repeated exposure\u003C/td\u003E\n\u003Ctd class=\"hazard-hazardous to-export-hazard-matrix\" colspan=\"2\" id=\"Reactant-Hazard-Rating1\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003EVH\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Reactant-Exposure-Potential1\"\u003EL\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Reactant-Risk-Rating1\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EH\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E2\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Reactant-Hazard-Sentence2\"\u003EH220 Extremely flammable gas, H319 Causes serious eye irritation, H335 May cause respiratory irritation\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Reactant-Hazard-Rating2\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EH\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Reactant-Exposure-Potential2\"\u003EH\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Reactant-Risk-Rating2\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EH\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E3\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Reagent-Hazard-Sentence1\"\u003EH225 Highly Flammable liquid and vapor, H302 Harmful if swallowed, H314 Causes severe skin burns and eye damage, H332 Harmful if inhaled\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Reagent-Hazard-Rating1\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EH\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Reagent-Exposure-Potential1\"\u003EM\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Reagent-Risk-Rating1\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EH\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E4\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Reagent-Hazard-Sentence2\"\u003EH228 Flammable solid, H315 Causes skin irritation, H317 May cause an allergic skin reaction, H319 Causes serious eye irritation, H335 May cause respiratory irritation\u003C/td\u003E\n\u003Ctd class=\"hazard-hazardous to-export-hazard-matrix\" colspan=\"2\" id=\"Reagent-Hazard-Rating2\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003EVH\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Reagent-Exposure-Potential2\"\u003EL\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Reagent-Risk-Rating2\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EH\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E5\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Solvent-Hazard-Sentence1\"\u003EH226 Flammable liquid and vapor, H312 Harmful in contact with skin, H319 Causes serious eye irritation, H332 Harmful if inhaled, H360D May damage the unborn child\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Solvent-Hazard-Rating1\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EVH\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Solvent-Exposure-Potential1\"\u003EL\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Solvent-Risk-Rating1\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EH\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E6\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Product-Hazard-Sentence1\"\u003EH302 Harmful if swallowed\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Product-Hazard-Rating1\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EM\u003C/td\u003E\n\u003Ctd class=\"to-export-hazard-matrix\" colspan=\"2\" id=\"Product-Exposure-Potential1\"\u003EL\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard to-export-hazard-matrix\" colspan=\"2\" id=\"Product-Risk-Rating1\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003EL\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"5\"\u003E\u003C/td\u003E\n\u003Ctd colspan=\"2\"\u003ERisk Rating:\u003C/td\u003E\n\u003Ctd class=\"hazard-hazardous to-export-hazard-matrix\" colspan=\"2\" id=\"Overall-Risk-Rating\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003EVH\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\u003Ctd colspan=\"9\"\u003E \u003C/td\u003E\u003C/tr\u003E\n\u003Ctr\u003E\u003Ctd colspan=\"9\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ESustainability (CHEM21)\u003C/b\u003E\u003C/td\u003E\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"2\" style=\"vertical-align: top;\"\u003E\n\u003Ctable class=\"table table-sm w-auto\"\u003E\n\u003Ctbody\u003E\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ESolvents\u003C/b\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd class=\"hazard-hazardous\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003EDimethylformamide\u003C/td\u003E\n\u003C/tr\u003E\n\u003C/tbody\u003E\u003C/table\u003E\n\u003C/td\u003E\n\u003Ctd colspan=\"7\" style=\"vertical-align: top;\"\u003E\n\u003Ctable class=\"nested-table\"\u003E\n\u003Ctbody\u003E\u003Ctr\u003E\n\u003Ctd style=\"width: 14%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ESafety\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width: 14%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ETemp ℃\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width: 14%; background-color: rgb(184, 184, 184);\"\u003E\n\u003Ca href=\"https://ai4green.app/element_sustainability\" style=\"color: #333333\" target=\"_blank\"\u003E\n\u003Cb\u003EElements \u003Ci class=\"fa fa-external-link\"\u003E\u003C/i\u003E\u003C/b\u003E\n\u003C/a\u003E\n\u003C/td\u003E\n\u003Ctd style=\"width: 14%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EBatch/flow\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width: 14%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EIsolation\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width: 14%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EStoichiometry\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width: 14%; background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ECat. Recovery\u003C/b\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd class=\"hazard-hazardous\" id=\"js-safety-cell\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003EVH\u003C/td\u003E\n\u003Ctd class=\"hazard-acceptable\" id=\"js-temperature-cell\" style=\"background-color: rgb(0, 255, 0) !important; color: rgb(0, 0, 0);\"\u003E20\u003C/td\u003E\n\u003Ctd class=\"hazard-warning\" id=\"js-elements-cell\" style=\"background-color: rgb(255, 255, 0) !important; color: rgb(0, 0, 0);\"\u003E\u003Cselect class=\"hazard-warning\" id=\"js-elements\" size=\"1\" style=\"background-color: rgb(255, 255, 0) !important; color: rgb(0, 0, 0);\"\u003E\n\n\n\u003Coption class=\"hazard-warning\" selected=\"\" style=\"background-color: rgb(255, 255, 0) !important; color: rgb(0, 0, 0);\"\u003E50-500 years\u003C/option\u003E\n\n\u003C/select\u003E\u003C/td\u003E\n\u003Ctd class=\"hazard-warning\" id=\"js-batch-flow-cell\" style=\"background-color: rgb(255, 255, 0) !important; color: rgb(0, 0, 0);\"\u003E\u003Cselect class=\"hazard-warning\" id=\"js-batch-flow\" size=\"1\" style=\"background-color: rgb(255, 255, 0) !important; color: rgb(0, 0, 0);\"\u003E\n\n\u003Coption class=\"hazard-warning\" style=\"background-color: rgb(255, 255, 0) !important; color: rgb(0, 0, 0);\"\u003EBatch\u003C/option\u003E\n\n\u003C/select\u003E\u003C/td\u003E\n\u003Ctd class=\"hazard-hazardous\" id=\"js-isolation-cell\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003E\u003Cselect class=\"hazard-hazardous\" id=\"js-isolation\" size=\"1\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003E\n\n\u003Coption class=\"hazard-hazardous\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003EColumn\u003C/option\u003E\n\n\n\n\n\n\n\n\u003C/select\u003E\u003C/td\u003E\n\u003Ctd class=\"hazard-hazardous\" id=\"js-catalyst-cell\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003E\u003Cselect class=\"hazard-hazardous\" id=\"js-catalyst\" size=\"1\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003E\n\n\n\n\n\u003Coption class=\"hazard-hazardous\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003EExcess reagents\u003C/option\u003E\n\u003C/select\u003E\u003C/td\u003E\n\u003Ctd class=\"hazard-reset-hazard\" id=\"js-recovery-cell\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003E\u003Cselect class=\"hazard-reset-hazard\" id=\"js-recovery\" size=\"1\" style=\"background-color: rgb(255, 255, 255) !important; color: rgb(0, 0, 0);\"\u003E\n\n\n\n\u003C/select\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EAtom Efficiency\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EMass Efficiency\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EYield\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EConversion\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ESelectivity\u003C/b\u003E\u003C/td\u003E\n\u003Ctd colspan=\"2\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd class=\"hazard-hazardous\" id=\"js-ae-cell\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003E23.0\u003C/td\u003E\n\u003Ctd class=\"hazard-hazardous\" id=\"js-me-cell\" style=\"background-color: rgb(255, 0, 0) !important; color: rgb(0, 0, 0);\"\u003E15\u003C/td\u003E\n\u003Ctd class=\"hazard-warning\" id=\"js-yield-cell\" style=\"background-color: rgb(255, 255, 0) !important; color: rgb(0, 0, 0);\"\u003E81.86\u003C/td\u003E\n\u003Ctd class=\"hazard-acceptable\" id=\"js-conversion-cell\" style=\"background-color: rgb(0, 255, 0) !important; color: rgb(0, 0, 0);\"\u003E95\u003C/td\u003E\n\u003Ctd class=\"hazard-warning\" id=\"js-selectivity-cell\" style=\"background-color: rgb(255, 255, 0) !important; color: rgb(0, 0, 0);\"\u003E86\u003C/td\u003E\n\u003Ctd colspan=\"2\"\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003C/tbody\u003E\u003C/table\u003E\n\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"9\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EStandard Protocols:\u003C/b\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"9\"\u003E\n\u003Ctable class=\"table table-sm w-auto\"\u003E\n\u003Ctbody\u003E\u003Ctr\u003E\n\n\n\n\n\n\u003Ctd\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\n\n\n\n\n\u003Ctd\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\n\n\n\n\n\u003Ctd\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"6\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EDisposal of Waste Materials:\u003C/b\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd\u003E\u003Cinput class=\"to-export-checkbox\" id=\"nonHalogenatedSolvent\" name=\"Disposal Non-Halogenated Solvent\" type=\"checkbox\"/\u003E\u003Clabel for=\"nonHalogenatedSolvent\"\u003ENon-Halogenated Solvent\u003C/label\u003E\u003C/td\u003E\n\n\n\n\u003Ctd\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"6\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003ESpillage Procedure:\u003C/b\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd\u003E\u003Cinput class=\"to-export-checkbox\" id=\"standardSpillResponse\" name=\"Spillage Procedure Standard\" type=\"checkbox\"/\u003E\u003Clabel for=\"standardSpillResponse\"\u003EStandard Spill Response\u003C/label\u003E\u003C/td\u003E\n\n\u003Ctd\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003C/tbody\u003E\u003C/table\u003E\n\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"9\" style=\"background-color: rgb(184, 184, 184);\"\u003E\n\u003Cb\u003EOther Risks, controls, containment, location and PPE.\u003C/b\u003E\u003Cbr/\u003E\n            (Hazardous by Products. Exothermic reactions. The need to inform others of risks. Lab and hood number.)\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"9\"\u003E\u003Ctextarea class=\"text-in-table\" id=\"other-risks-textbox\" style=\"width: 100%; background-color: white;\"\u003E\u003C/textarea\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"9\" style=\"background-color: rgb(184, 184, 184);\"\u003E\u003Cb\u003EHazard categorisation given GLP and other controls\n                specified\u003C/b\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"9\"\u003E\n\u003Ctable class=\"nested-table-noborder\"\u003E\n\u003Ctbody\u003E\u003Ctr\u003E\n\u003Ctd style=\"width: 25%\"\u003EHazard\u003Cbr/\u003E\u003Ci\u003EPotential to cause harm\u003C/i\u003E\u003C/td\u003E\n\u003Ctd style=\"width: 25%\"\u003E\n\u003Cinput class=\"js-hazard to-export-risk\" id=\"slight\" name=\"hazard\" type=\"radio\" value=\"1\"/\u003E\n\u003Clabel for=\"slight\"\u003E\u003Cb\u003E1. Slight\u003C/b\u003E\u003C/label\u003E\u003Cbr/\u003E\n\u003Cinput class=\"js-hazard to-export-risk\" id=\"serious\" name=\"hazard\" type=\"radio\" value=\"2\"/\u003E\n\u003Clabel for=\"serious\"\u003E2. Serious\u003C/label\u003E\u003Cbr/\u003E\n\u003Cinput class=\"js-hazard to-export-risk\" id=\"major\" name=\"hazard\" type=\"radio\" value=\"3\"/\u003E\n\u003Clabel for=\"major\"\u003E3. Major\u003C/label\u003E\u003C/td\u003E\n\u003Ctd style=\"width: 25%\"\u003E\u003Cb\u003ERisk Category (A-D)\u003Cbr/\u003E\n\u003Cbr/\u003E\u003Cinput disabled=\"\" id=\"categoryA\" name=\"category\" type=\"radio\" value=\"A\"/\u003E\n\u003Clabel for=\"categoryA\"\u003EA (10-27)\u003C/label\u003E\u003C/b\u003E\u003C/td\u003E\n\u003Ctd style=\"width: 25%\"\u003E\u003Cb\u003ERisk Score HxRxC\u003C/b\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd\u003ERisk\u003Cbr/\u003E\u003Ci\u003ELikelihood of exposure\u003C/i\u003E\u003C/td\u003E\n\u003Ctd\u003E\n\u003Cinput class=\"js-risk to-export-risk\" id=\"lowLikelihood\" name=\"risk\" type=\"radio\" value=\"1\"/\u003E\n\u003Clabel for=\"lowLikelihood\"\u003E1. Low likelihood\u003C/label\u003E\u003Cbr/\u003E\n\u003Cinput class=\"js-risk to-export-risk\" id=\"possible\" name=\"risk\" type=\"radio\" value=\"2\"/\u003E\n\u003Clabel for=\"possible\"\u003E\u003Cb\u003E2. Possible\u003C/b\u003E\u003C/label\u003E\u003Cbr/\u003E\n\u003Cinput class=\"js-risk to-export-risk\" id=\"frequentOccur\" name=\"risk\" type=\"radio\" value=\"3\"/\u003E\n\u003Clabel for=\"frequentOccur\"\u003E3. Frequent Occur\u003C/label\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003Cbr/\u003E\u003Cb\u003E\u003Cinput disabled=\"\" id=\"categoryB\" name=\"category\" type=\"radio\" value=\"B\"/\u003E\n\u003Clabel for=\"categoryB\"\u003EB (6-9)\u003C/label\u003E\u003C/b\u003E\u003C/td\u003E\n\u003Ctd\u003E4\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd\u003EConsequences\u003Cbr/\u003E\u003Ci\u003EWho will be affected\u003C/i\u003E\u003C/td\u003E\n\u003Ctd\u003E\n\u003Cinput class=\"js-consequences to-export-risk\" id=\"individual\" name=\"consequences\" type=\"radio\" value=\"1\"/\u003E\n\u003Clabel for=\"individual\"\u003E1. Individual\u003C/label\u003E\u003Cbr/\u003E\n\u003Cinput class=\"js-consequences to-export-risk\" id=\"localLabs\" name=\"consequences\" type=\"radio\" value=\"2\"/\u003E\n\u003Clabel for=\"localLabs\"\u003E\u003Cb\u003E2. Local Labs\u003C/b\u003E\u003C/label\u003E\u003Cbr/\u003E\n\u003Cinput class=\"js-consequences to-export-risk\" id=\"buildingWide\" name=\"consequences\" type=\"radio\" value=\"3\"/\u003E\n\u003Clabel for=\"buildingWide\"\u003E3. Building wide\u003C/label\u003E\n\u003C/td\u003E\n\u003Ctd\u003E\u003Cb\u003E\u003Cinput class=\"js-consequences\" disabled=\"\" id=\"categoryC\" name=\"category\" type=\"radio\" value=\"C\"/\u003E\n\u003Clabel for=\"categoryC\"\u003EC (3-5)\u003C/label\u003E\u003Cbr/\u003E\n\u003Cbr/\u003E\u003Cinput disabled=\"\" id=\"categoryD\" name=\"category\" type=\"radio\" value=\"D\"/\u003E\n\u003Clabel for=\"categoryD\"\u003ED (1-2)\u003C/label\u003E\u003C/b\u003E\u003C/td\u003E\n\u003Ctd\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd\u003ESigned:\u003C/td\u003E\u003Ctd\u003E\u003C/td\u003E\u003Ctd\u003E\u003C/td\u003E\u003Ctd\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"4\"\u003E\u003Cbr/\u003E\u003C/td\u003E\n\u003C/tr\u003E\n\u003Ctr\u003E\n\u003Ctd colspan=\"2\"\u003EResearcher:Joe Davies\u003C/td\u003E\n\u003Ctd colspan=\"2\"\u003ESupervisor:Super Joe Davies\u003C/td\u003E\n\u003C/tr\u003E\n\u003C/tbody\u003E\u003C/table\u003E\n\u003C/td\u003E\n\u003C/tr\u003E\n\u003C/tbody\u003E\u003C/table\u003E\n\u003C/div\u003E\u003C/div\u003E",
+      "encodingFormat": "text/html",
+      "url": "http://ai4green.app/home/Development-Workgroup/Export%20workbook/AI4-001/no"


NicolasCARPi · 2024-07-22T13:51:39Z

Hello,

Thank you for submitting this example. Please address my comments.

Unrelated to .eln: you store your reaction in a .rdf file, which seems like it's some sort of non-standard file format for reactions. Do you think it could be changed or completed by a more standardized format such as .rxn?

rdf is a bit problematic and could cause confusion, especially in the context of JSON-LD, see https://www.rfc-editor.org/rfc/rfc3870.html.

So if possible, I would recommend dropping this non-standard extension and use a more standardized format, to increase interoperability, which is our goal here.

jmanideep · 2024-07-23T07:06:17Z

examples/AI4Green/README.md

+    },
+    {
+      "@id": "./",
+      "@type": "Dataset",


In the node where "@id": "./", @type should be an array of Dataset i.,e ["Dataset"].

jmanideep · 2024-07-23T07:09:51Z

examples/AI4Green/README.md

+      },
+      "schemaVersion": "1.0",
+      "dateCreated": "2024-07-18 16:13:27",
+      "sdPublisher": {


All nodes should be flattened, for eg: sdPublisher.

jmanideep · 2024-07-23T07:11:39Z

examples/AI4Green/README.md

+      ]
+    },
+    {
+      "@id": "./AI4-001",


@id property in Dataset nodes must end with /.

JoeDavies-6 · 2024-08-19T14:55:28Z

Apologies for the delay in responding. Thanks for the comments on the first draft. I believe I have addressed all of them, but please let me know if there are any issues that are still outstanding.

NicolasCARPi · 2024-08-19T15:03:00Z

@JoeDavies-6 Is the .eln in sync with the README changes? For instance, the comment seems fixed in the README, but in the JSON metadata it still appears to be incorrect.

In README visible in diff:

In JSON metadata file:

NicolasCARPi · 2024-08-27T09:12:29Z

ping @JoeDavies-6

JoeDavies-6 · 2024-08-27T14:25:26Z

ping @JoeDavies-6

Apologies, I didn't update the .eln file before. I've now updated the .eln file and the README

NicolasCARPi

LGTM!

AI4Green examples

f033e40

NicolasCARPi requested changes Jul 22, 2024

View reviewed changes

jmanideep reviewed Jul 23, 2024

View reviewed changes

examples/AI4Green/README.md Outdated

]

},

{

"@id": "./AI4-001",

Copy link

Contributor

jmanideep Jul 23, 2024

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

@id property in Dataset nodes must end with /.

suggested changes to ro-crate-metadata.json

45d9556

Updated .eln example

569414f

NicolasCARPi approved these changes Aug 27, 2024

View reviewed changes

NicolasCARPi merged commit d556769 into TheELNConsortium:master Aug 27, 2024
1 check passed

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

AI4Green example .ELN file #79

AI4Green example .ELN file #79

JoeDavies-6 commented Jul 22, 2024

NicolasCARPi Jul 22, 2024

NicolasCARPi Jul 22, 2024

NicolasCARPi Jul 22, 2024

NicolasCARPi Jul 22, 2024

nicobrandt Jul 23, 2024

NicolasCARPi Jul 23, 2024

nicobrandt Jul 24, 2024

NicolasCARPi Jul 24, 2024

NicolasCARPi Jul 22, 2024

NicolasCARPi commented Jul 22, 2024

jmanideep Jul 23, 2024

jmanideep Jul 23, 2024

jmanideep Jul 23, 2024

JoeDavies-6 commented Aug 19, 2024

NicolasCARPi commented Aug 19, 2024

NicolasCARPi commented Aug 27, 2024

JoeDavies-6 commented Aug 27, 2024

NicolasCARPi left a comment

AI4Green example .ELN file #79

AI4Green example .ELN file #79

Conversation

JoeDavies-6 commented Jul 22, 2024

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

NicolasCARPi commented Jul 22, 2024

Choose a reason for hiding this comment

Choose a reason for hiding this comment

Choose a reason for hiding this comment

JoeDavies-6 commented Aug 19, 2024

NicolasCARPi commented Aug 19, 2024

NicolasCARPi commented Aug 27, 2024

JoeDavies-6 commented Aug 27, 2024

NicolasCARPi left a comment

Choose a reason for hiding this comment