{"id":26573,"date":"2023-12-10T08:36:42","date_gmt":"2023-12-10T08:36:42","guid":{"rendered":"https:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=26573"},"modified":"2023-12-30T14:43:46","modified_gmt":"2023-12-30T14:43:46","slug":"the-journey-from-journal-esi-to-fair-data-objects-an-eighteen-year-old-continuing-experiment","status":"publish","type":"post","link":"https:\/\/www.rzepa.net\/blog\/?p=26573","title":{"rendered":"The journey from Journal “ESI” to FAIR data objects: An eighteen year old (continuing) experiment."},"content":{"rendered":"
\n

Around 1996, journals started publishing what became known as “ESI” or electronic supporting information, alongside the articles themselves, as a mechanism for exposing the data associated with the research being reported and exploiting some of the new opportunities offered by the World Wide Web. From the outset, such ESI was expressed as a paginated Acrobat file, with the Web being merely a convenient document delivery mechanism. Such ESI would eventually reach more than 1000 such pages in length in some chemistry articles. The richer opportunities of Web interactivity were far less exploited. I have written about various aspects of this throughout this blog[1]<\/a><\/span>,[2]<\/a><\/span>,[3]<\/a><\/span>, together with one early compendium of our own data examples.[4]<\/a><\/span> Here I update that compendium starting from 2005 to the current 2023<\/a> and add further information, being the current state of curation of some of these early examples. Curation became necessary because many of the earlier examples were no longer functional due to changes in the way journals expose these data objects or indeed changes at the data repository end of things over this 18 year period.<\/p>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
Table 1. Eighteen years of publishing journal FAIR data objects and their current
\ncuration location<\/th>\n<\/tr>\n
#<\/th>\nArticle DOIa<\/sup><\/th>\nYear<\/th>\nTitle<\/th>\nArticle Data URL\/
\nData Citationa<\/sup><\/th>\n		Curated version via DOI<\/th>\n<\/tr>\n
1<\/td>\n10.1021\/ja043819b<\/a><\/td>\n2005<\/td>\nA Computational Analysis of the Ring-Opening Polymerization of rac-Lactide Initiated by
\nSingle-Site \u03b2-Diketiminate Metal Complexes:\u2009 Defining the Mechanistic Pathway and the Origin
\nof Stereocontrol<\/td>\n		Archive<\/a><\/td>\nTables S1, S2 and S3<\/a><\/td>\n<\/tr>\n
2<\/td>\n10.1039\/b510508k<\/a><\/td>\n2005<\/td>\nDouble-twist M\u00f6bius Aromaticity in a 4n+2 Electron Electrocyclic Reaction<\/td>\nTable S1<\/a><\/td>\nTable S1<\/a><\/td>\n<\/tr>\n
3<\/td>\n10.1021\/ol0518333<\/a><\/td>\n2005<\/td>\nA Double-Twist M\u00f6bius-Aromatic Conformation of [14]Annulene<\/td>\nArchive<\/a><\/td>\nFigure S1<\/a><\/td>\n<\/tr>\n
4<\/td>\n10.1021\/ja061400a<\/a><\/td>\n2006<\/td>\nSynthetic, Structural, Mechanistic, and Computational Studies on Single-Site
\n\u03b2-Diketiminate Tin(II) Initiators for the Polymerization of rac-Lactide<\/td>\n		WEO<\/a><\/td>\nTable S1<\/a><\/td>\n<\/tr>\n
5<\/td>\n10.1021\/ic0519988<\/a><\/td>\n2006<\/td>\nA Computational Study of the Nondissociative Mechanisms that Interchange Apical and
\nEquatorial Atoms in Square Pyramidal Molecules<\/td>\n		Index for 14 WEOs<\/a><\/td>\nIndex for 14 WEOs<\/a><\/td>\n<\/tr>\n
6<\/td>\n10.1021\/ic062473y<\/a><\/td>\n2007<\/td>\nIn Search of the Bailar and R\u00e2y\u2212Dutt Twist Mechanisms That Racemize Chiral Trischelates:
\nA Computational Study of ScIII, TiIV, CoIII, ZnII, GaIII, and GeIV Complexes of a Ligand
\nAnalogue of Acetylacetonate<\/td>\n		WEOa<\/a>,WEOb<\/a>,WEOc<\/a>,
\nWEOd<\/a>,WEOe<\/a>, WEOf<\/a><\/td>\n		Index to WEOa-f<\/a><\/td>\n<\/tr>\n
7<\/td>\n10.1021\/ol703129z<\/a><\/td>\n2008<\/td>\nLemniscular Hexaphyrins as Examples of Aromatic and Antiaromatic Double-Twist M\u00f6bius
\nMolecules<\/td>\n		WEO<\/a><\/td>\nWEO<\/a><\/td>\n<\/tr>\n
8<\/td>\n10.1021\/np0705918<\/a><\/td>\n2008<\/td>\nStructural Reassignment of Obtusallenes V, VI, and VII by GIAO-Based Density Functional
\nPrediction<\/td>\n		WEO<\/a><\/td>\nWEO<\/a><\/td>\n<\/tr>\n
9<\/td>\n10.1021\/ja710438j<\/a><\/td>\n2008<\/td>\nIntrinsically Chiral Aromaticity. Rules Incorporating Linking Number, Twist, and Writhe
\nfor Higher-Twist M\u00f6bius Annulenes<\/td>\n		Archive<\/a>,WEO1<\/a>, WEO2<\/a>, WEO3<\/a>,
\nWEO4<\/a><\/td>\n		WEO1<\/a>, WEO2<\/a>, WEO3<\/a>, WEO4<\/a><\/td>\n<\/tr>\n
10<\/td>\n10.1021\/jo801022b<\/a><\/td>\n2008<\/td>\nChiral Aromaticities. AIM and ELF Critical Point and NICS Magnetic Analyses of
\nM\u00f6bius-Type Aromaticity and Homoaromaticity in Lemniscular Annulenes and Hexaphyrins<\/td>\n		Archive<\/a>, WEO<\/a><\/td>\nWEO<\/a><\/td>\n<\/tr>\n
11<\/td>\n10.1021\/ct8001915<\/a><\/td>\n2008<\/td>\nChiral Aromaticities. A Topological Exploration of M\u00f6bius Homoaromaticity<\/td>\nTable 1<\/a><\/td>\nTable 1<\/a><\/td>\n<\/tr>\n
12<\/td>\n10.1039\/b810147g<\/a><\/td>\n2008<\/td>\nA computational investigation of the structure of polythiocyanogen<\/td>\nTable 1<\/a><\/td>\nTable 1<\/a><\/td>\n<\/tr>\n
13<\/td>\n10.1039\/B810301A<\/a><\/td>\n2009<\/td>\nWormholes in chemical space connecting torus knot and torus link \u03c0-electron density
\ntopologies<\/td>\n		Table 1<\/a><\/td>\nTable 1<\/a><\/td>\n<\/tr>\n
14<\/td>\n10.1021\/ol901172g<\/a><\/td>\n2009<\/td>\nThe Chiro-optical Properties of a Lemniscular Octaphyrin<\/td>\nTable 1<\/a><\/td>\nTable 1<\/a><\/td>\n<\/tr>\n
15<\/td>\n10.1021\/jp902176a<\/a><\/td>\n2009<\/td>\nThe Geometry and Electronic Topology of Higher-Order Charged M\u00f6bius Annulenes<\/td>\nTable 1<\/a><\/td>\nTable 1<\/a><\/td>\n<\/tr>\n
16<\/td>\n10.1039\/B911817A<\/a><\/td>\n2009<\/td>\nThe distortivity of \u03c0-electrons in conjugated boron rings<\/td>\nTable 1<\/a><\/td>\nTable 1<\/a><\/td>\n<\/tr>\n
17<\/td>\n10.1038\/nchem.373<\/a><\/td>\n2009<\/td>\nThe importance of being bonded<\/td>\nExploratorium<\/a><\/td>\nExploratorium<\/a><\/td>\n<\/tr>\n
18<\/td>\n10.1039\/B913295C<\/a><\/td>\n2009<\/td>\nUnusual regiodivergence in metal-catalysed intramolecular cyclisation of \u03b3-allenols<\/td>\nTables 1 & 2<\/a><\/td>\nTables 1 & 2<\/a><\/td>\n<\/tr>\n
19<\/td>\n10.1016\/j.tetlet.2009.02.228<\/a><\/td>\n2009<\/td>\nA dramatic effect of double bond configuration in N-oxy-3-aza Cope rearrangements\u2014a
\nsimple synthesis of functionalised allenes<\/td>\n		Not hosted<\/td>\nTable<\/a><\/td>\n<\/tr>\n
20<\/td>\n10.1021\/ed800058c<\/a><\/td>\n2009<\/td>\nRacemization of Isobornyl Chloride via Carbocations: A Nonclassical Look at a Classic
\nMechanism<\/td>\n		Table<\/a><\/td>\nTable<\/a><\/td>\n<\/tr>\n<\/tbody>\n
21<\/td>\n10.1126\/science.1181771<\/a><\/td>\n2010<\/td>\nA Tricyclic Aromatic Isomer of Hexasilabenzene<\/td>\nMissing<\/a><\/td>\nTable<\/a><\/td>\n<\/tr>\n
22<\/td>\n10.1021\/ol9024259<\/a><\/td>\n2010<\/td>\nStereoselective Synthesis of cis- and trans-2,3-Disubstituted Tetrahydrofurans via
\nOxonium\u2212Prins Cyclization: Access to the Cordigol Ring System<\/td>\n		WEO<\/a>, Archive<\/a><\/td>\nWEO<\/a><\/td>\n<\/tr>\n
23<\/td>\n10.1021\/jo100920e<\/a><\/td>\n2010<\/td>\nSuccessful Computational Modeling of Isobornyl Chloride Ion-Pair Mechanisms<\/td>\nWEO<\/a><\/td>\nWEO<\/a><\/td>\n<\/tr>\n
24<\/td>\n10.1021\/jo1002906<\/a><\/td>\n2010<\/td>\nDelineating Origins of Stereocontrol in Asymmetric Pd-Catalyzed \u03b1-Hydroxylation of
\n1,3-Ketoesters<\/td>\n		WEO<\/a>,
\nArchive<\/a><\/td>\n		WEO<\/a><\/td>\n<\/tr>\n
25<\/td>\n10.1038\/NCHEM.596<\/a><\/td>\n2010<\/td>\nThe rational design of helium bonds<\/td>\nRedirection<\/a><\/td>\nWEO<\/a><\/td>\n<\/tr>\n
26<\/td>\n10.1002\/chem.201001087<\/a><\/td>\n2010<\/td>\nEnantiomerically Pure Alleno\u2013Acetylenic Macrocycles: Synthesis, Solid-State Structures,
\nChiroptical Properties, and Electron Localization Function Analysis<\/td>\n		Figure 9<\/a><\/td>\nFigure 9<\/a><\/td>\n<\/tr>\n
27<\/td>\n10.1021\/ct100470g<\/a><\/td>\n2011<\/td>\nNature of the Carbon\u2212Sulfur Bond in the Species H\u2212CS\u2212OH<\/td>\nArchive<\/a>, Table<\/a><\/td>\nTable<\/a><\/td>\n<\/tr>\n
28<\/td>\n10.1039\/C0CC04023A<\/a><\/td>\n2011<\/td>\nCan 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular
\ncavity?<\/td>\n		Table1<\/a><\/td>\nTable
\n1<\/a><\/td>\n<\/tr>\n
29<\/td>\n10.1021\/ol2001705<\/a><\/td>\n2011<\/td>\nDesign, Synthesis, and Evaluation of a Helicenoidal DMAP Lewis Base Catalyst<\/td>\nArchive<\/a>, WEO<\/a><\/td>\nWEO<\/a><\/td>\n<\/tr>\n
30<\/td>\n10.1186\/1758-2946-3-46<\/a><\/td>\n2011<\/td>\nThe past, present and future of Scientific discourse<\/td>\nArchive<\/a>, WEO<\/a><\/td>\nWEO<\/a><\/td>\n<\/tr>\n
31<\/td>\n10.1002\/chem.201200547<\/a><\/td>\n2012<\/td>\nSilver-Catalysed Enantioselective Addition of O-H and N-H Bonds to Allenes: A New Model
\nfor Stereoselectivity Based on Noncovalent Interactions<\/td>\n		Webtable1<\/a><\/td>\nWeb Table 1<\/a><\/td>\n<\/tr>\n
32<\/td>\n10.1021\/ma300803b<\/a><\/td>\n2012<\/td>\nExperimental and Computational Investigation of the Mechanism of Carbon
\nDioxide\/Cyclohexene Oxide Copolymerization Using a Dizinc Catalyst<\/td>\n		Archive<\/a><\/td>\nTable 2<\/a>, Table 3<\/a>, Table 4<\/a>,
\nTable 5<\/a>, Table 6<\/a> and Table
\n7<\/a><\/td>\n<\/tr>\n
33<\/td>\n10.1039\/C2CC33676F<\/a><\/td>\n2012<\/td>\nVerification of stereospecific dyotropic racemisation of enantiopure d and
\nl-1,2-dibromo-1,2-diphenylethane in non-polar media<\/td>\n		Interactivity box<\/a><\/td>\nInteractivity
\nbox<\/a><\/td>\n<\/tr>\n
34<\/td>\n10.1002\/chem.201102942<\/a><\/td>\n2013<\/td>\nA Computational Evaluation of the Evidence for the Synthesis of
\n1,3-Dimethylcyclobutadiene in the Solid State and Aqueous Solution<\/td>\n		Web Table<\/a>, Archive<\/a><\/td>\nWeb Table<\/a><\/td>\n<\/tr>\n
36<\/td>\n10.1186\/1758-2946-5-6<\/a><\/td>\n2013<\/td>\nChemical datuments as scientific enablers<\/td>\nArchive 1<\/a>, Archive 2<\/a>, Archive 3<\/a>, Archive 4<\/a>,<\/td>\nDatument<\/a><\/td>\n<\/tr>\n
37<\/td>\n10.1038\/nchem.1751<\/a><\/td>\n2013<\/td>\nEquilibrium between a cyclotrisilene and an isolable base adduct of a disilenyl
\nsilylene<\/td>\n		Archive<\/a><\/td>\nInteractivity
\nbox<\/a><\/td>\n<\/tr>\n
38<\/td>\n10.1186\/1752-153X-7-94<\/a><\/td>\n2013<\/td>\nN-heteroatom substitution effect in 3-aza-cope rearrangements<\/td>\nArchive<\/a><\/td>\nTable 1<\/a><\/td>\n<\/tr>\n
39<\/td>\n10.1021\/jo401146k<\/a><\/td>\n2013<\/td>\nMechanistic Diversity in Thermal Fragmentation Reactions: A Computational Exploration of
\nCO and CO2 Extrusions from Five-Membered Rings<\/td>\n		Archive<\/a>, Interactivity box<\/a><\/td>\nInteractivity
\nbox<\/a><\/td>\n<\/tr>\n
40<\/td>\n10.1039\/C3CC46720A<\/a><\/td>\n2013<\/td>\nEpoxidation of bromoallenes connects red algae metabolites by an intersecting bromoallene
\noxide \u2013 Favorskii manifold<\/td>\n		Interactivity box<\/a><\/td>\nInteractivity
\nbox<\/a><\/td>\n<\/tr>\n
41<\/td>\n10.1021\/jo401316a<\/a><\/td>\n2013<\/td>\nMechanistic and Chiroptical Studies on the Desulfurization of Epidithiodioxopiperazines
\nReveal Universal Retention of Configuration at the Bridgehead Carbon Atoms<\/td>\n		Archive<\/a>, Interactivity box<\/a><\/td>\nInteractivity
\nbox<\/a><\/td>\n<\/tr>\n
42<\/td>\n10.1039\/C3SC53416B<\/a><\/td>\n2014<\/td>\nThe Houk\u2013List transition states for organocatalytic mechanisms revisited<\/td>\nArchive
\n1<\/a>, Archive
\n2<\/a>, Archive
\n3<\/a>, Archive
\n4<\/a>, Archive
\n5<\/a>, Archive
\n6<\/a>, Archive
\n7<\/a>, Table 1<\/a>, Table 2<\/a>, Table 3<\/a>, Table 4<\/a>, Table 6<\/a>, Table 7<\/a>, Table 8<\/a><\/td>\n		Table 1<\/a>, Table 2<\/a>, Table 3<\/a>, Table 4<\/a>, Table 5<\/a>, Table 6<\/a>, Table 7<\/a>, Table 8<\/a><\/td>\n<\/tr>\n
43<\/td>\n10.1021\/cs500326e<\/a><\/td>\n2014<\/td>\nCatalytic and Computational Studies of N-Heterocyclic Carbene or Phosphine-Containing
\nCopper(I) Complexes for the Synthesis of 5-Iodo-1,2,3-Triazoles<\/td>\n		Archive 1<\/a>,
\nArchive 2<\/a>,
\nArchive 3<\/a>,
\nArchive 4<\/a>,
\nArchive 5<\/a>,
\nTable 1<\/a>, Table 2<\/a>, Table 3<\/a>, Table 4<\/a>, Table 5<\/a><\/td>\n		Table 1<\/a>, Table 2<\/a>, Table 3<\/a>, Table 4<\/a>, Table 5<\/a><\/td>\n<\/tr>\n
44<\/td>\n10.1002\/anie.201405238<\/a><\/td>\n2014<\/td>\nN-Heterocyclic Carbene Coordinated Neutral and Cationic Heavier Cyclopropylidenes<\/td>\nArchive<\/a><\/td>\nImagemap<\/a><\/td>\n<\/tr>\n
45<\/td>\n10.1021\/ci500302p<\/a><\/td>\n2014<\/td>\nDigital Data Repositories in Chemistry and Their Integration with Journals and Electronic
\nNotebooks<\/td>\n		WEO 1<\/a>, WEO 2<\/a>, Redirect<\/a> Redirect<\/a><\/td>\nWEO 1<\/a>, WEO 2<\/a><\/td>\n<\/tr>\n
46<\/td>\n10.1002\/anie.201407751<\/a><\/td>\n2014<\/td>\nA Multiply Functionalized Base-Coordinated GeII Compound and Its Reversible Dimerization
\nto the Digermene<\/td>\n		Archive<\/a><\/td>\nInteractivity
\nbox<\/a><\/td>\n<\/tr>\n
47<\/td>\n10.1002\/anie.201409672<\/a><\/td>\n2014<\/td>\nSurfing \u03c0\u2005Clouds for Noncovalent Interactions: Arenes versus Alkenes<\/td>\nArchive<\/a><\/td>\nTable<\/a><\/td>\n<\/tr>\n
48<\/td>\n10.1021\/om501286g<\/a><\/td>\n2015<\/td>\nA Molecular Complex with a Formally Neutral Iron Germanide Motif (Fe2Ge2)<\/td>\nArchive<\/a><\/td>\nTable<\/a><\/td>\n<\/tr>\n
49<\/td>\n10.1021\/ed500398e<\/a><\/td>\n2015<\/td>\nAsymmetric Epoxidation: A Twinned Laboratory and Molecular Modeling Experiment for
\nUpper-Level Organic Chemistry Students<\/td>\n		Archive<\/a><\/td>\nWEO<\/a><\/td>\n<\/tr>\n
50<\/td>\n10.1021\/jo5022647<\/a><\/td>\n2015<\/td>\nChiroptical Studies on Brevianamide B: Vibrational and Electronic Circular Dichroism
\nConfronted<\/td>\n		Archive<\/a><\/td>\nTable<\/a><\/td>\n<\/tr>\n
51<\/td>\n10.1021\/acs.joc.5b00205<\/a><\/td>\n2015<\/td>\nModulation of Amide Bond Rotamers in 5-Acyl-6,7-dihydrothieno[3,2-c]pyridines<\/td>\nArchive<\/a><\/td>\nTable<\/a><\/td>\n<\/tr>\n
52<\/td>\n10.1002\/jcc.23985<\/a><\/td>\n2015<\/td>\nNoncatalytic bromination of benzene: A combined computational and experimental study<\/td>\nArchive<\/a><\/td>\nTable 2<\/a><\/td>\n<\/tr>\n
53<\/td>\n10.1002\/chir.22486<\/a><\/td>\n2015<\/td>\nChiroptical Properties of Streptorubin B: The Synergy Between Theory and Experiment<\/td>\nArchive<\/a><\/td>\nInteractive data
\ntable<\/a><\/td>\n<\/tr>\n
54<\/td>\n10.1021\/jacs.5b13070<\/a><\/td>\n2016<\/td>\nChemoselective Polymerizations from Mixtures of Epoxide, Lactone, Anhydride, and Carbon
\nDioxide<\/td>\n		Archive<\/a><\/td>\nCollection<\/a>, Figure 10<\/a>, Figure 11<\/a><\/td>\n<\/tr>\n
55<\/td>\n10.1039\/C6CC06395K<\/a><\/td>\n2016<\/td>\nStable bromoallene oxides<\/td>\nRef 21<\/td>\nRepository
\ncollection<\/a><\/td>\n<\/tr>\n
56<\/td>\n10.1021\/acs.joc.6b02008<\/a><\/td>\n2016<\/td>\nEpimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion
\nFormation-Fragmentations: Computational Modelling & Total Syntheses of 12-Epoxyobtusallene
\nIV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene
\nD<\/td>\n		Ref 35,36<\/td>\nData Collection<\/a>,
\nData Table<\/a><\/td>\n<\/tr>\n
57<\/td>\n10.1021\/acs.orglett.7b00642<\/a><\/td>\n2017<\/td>\nTotal Synthesis of (+)-Lophirone H and Its Pentamethyl Ether Utilizing an Oxonium\u2013Prins
\nCyclization<\/td>\n		Ref 29<\/td>\nData collection<\/a><\/td>\n<\/tr>\n
58<\/td>\n10.1002\/anie.201700977<\/a><\/td>\n2017<\/td>\nKinetic Resolution of 2-Substituted Indolines by N-Sulfonylation using an Atropisomeric
\n4-DMAP-N-oxide Organocatalyst<\/td>\n		Ref 32<\/td>\nData Collection<\/a><\/td>\n<\/tr>\n
59<\/td>\n10.1021\/acsomega.7b00482<\/a><\/td>\n2017<\/td>\nSynthesis and Reactions of
\n3,3′,4,4′-Tetrahydro-1H,1’H-2,2′-spirobi[quinoline] Derivatives<\/td>\n		Ref 28<\/td>\nData collection<\/a><\/td>\n<\/tr>\n
60<\/td>\n10.1039\/C7SC03595K<\/a><\/td>\n2018<\/td>\nMechanistic insights into boron-catalysed direct amidation reactions<\/td>\nClickable Figures 9-13, Ref 29<\/td>\nData Collection<\/a>,
\nFAIR Data Table<\/a><\/td>\n<\/tr>\n
61<\/td>\n10.1002\/chem.201800071<\/a><\/td>\n2018<\/td>\nMolecular Complexes of Formally Neutral Iron Germanides Motif (Fe3<\/sub>Ge &
\nFe2<\/sub>Ge): Coordination Chemistry of Mono- and Dicoordinated Germanium(0)<\/td>\n		Ref 27<\/td>\nData collection<\/a><\/td>\n<\/tr>\n
62<\/td>\n10.1039\/C8GC01797B<\/a><\/td>\n2018<\/td>\nThermal Azide-Alkene Cycloaddition Reactions: Straightforward Multi-gram Access to
\n\u03942-1,2,3-Triazolines in Deep Eutectic Solvents<\/td>\n		Ref 48<\/td>\nData collection<\/a><\/td>\n<\/tr>\n
64<\/td>\n10.1039\/c8sc04302g<\/a><\/td>\n2018<\/td>\nReversibility and reactivity in an acid catalyzed cyclocondensation to give
\nfuranochromanes \u2013 a reaction at the \u2018oxonium-Prins\u2019 vs<\/i> \u2018ortho-quinone methide
\ncycloaddition\u2019 mechanistic nexus,<\/td>\n		Ref 22<\/td>\nFAIR Data collection<\/a>,
\nFAIR Data Table<\/a><\/td>\n<\/tr>\n
65<\/td>\n10.1039\/C9OB00607A<\/a><\/td>\n2019<\/td>\nElevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of
\nClustered Polybromide Transition State: a Combined Kinetic and Computational Study<\/td>\n		Ref 32<\/td>\nFAIR Data collection<\/a>,
\nFAIR Data Table<\/a><\/td>\n<\/tr>\n
66<\/td>\n10.1002\/adsc.201901614<\/a><\/td>\n2020<\/td>\nCycloaddition Reactions of Azides and Electron-Deficient Alkenes in Deep Eutectic
\nSolvents: Pyrazolines, Aziridines and Other Surprises,<\/td>\n		Ref 20<\/td>\nFAIR Data
\nCollection<\/a><\/td>\n<\/tr>\n
67<\/td>\n10.1002\/anie.202006283<\/a><\/td>\n2020<\/td>\nEquilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl<\/td>\nRef 28<\/td>\nData Collection<\/a>,
\nFAIR Data collection<\/a><\/td>\n<\/tr>\n
68<\/td>\n10.1039\/D0CC04190D<\/a><\/td>\n2020<\/td>\nCycloparaphenylene M\u00f6bius Trefoils<\/td>\nRef 44<\/td>\nFAIR Data collection<\/a>,
\nFAIR Data table<\/a><\/td>\n<\/tr>\n
69<\/td>\n10.1038\/s41467-021-21433-8<\/a><\/td>\n2021<\/td>\nA Thermodynamic assessment of the reported room-temperature chemical synthesis of
\nC2<\/sub><\/td>\n		Ref 11<\/td>\nFAIR Data
\ncollection<\/a><\/td>\n<\/tr>\n
70<\/td>\n10.1039\/D1CP02056K<\/a><\/td>\n2021<\/td>\nRoutes involving no free C2<\/sub> in the DFT-computed mechanistic model
\nfor the reported room-temperature chemical synthesis of C2<\/sub><\/td>\n		Refs 21,27,28,31,32<\/td>\nFAIR Data collection<\/a>,
\nFAIR Table S1<\/a>, FAIR Table S2<\/a><\/td>\n<\/tr>\n
71<\/td>\n10.1021\/acs.joc.0c02998<\/a><\/td>\n2021<\/td>\nDiastereopreference of intermediates in aminocatalysis: understanding and application to
\nthe chiral resolution of lactols<\/td>\n		Ref 11<\/td>\nFAIR data collection<\/a>,
\nFAIR Data table<\/a><\/td>\n<\/tr>\n
72<\/td>\n10.1039\/D2CC01136K<\/a><\/td>\n2022<\/td>\nA Stereoselective Hydride Transfer Reaction with Contributions from Attractive Dispersion
\nForce Control<\/td>\n		Refs 5,6<\/td>\nFAIR Data collection<\/a>,
\nFAIR Data table<\/a><\/td>\n<\/tr>\n
73<\/td>\n10.1039\/D2CP01214F<\/a><\/td>\n2022<\/td>\nA combined DFT-predictive and experimental exploration of the sensitivity towards
\nnucleofuge variation in zwitterionic intermediates relating to mechanistic models for
\nunimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways
\ninvolving no free C2<\/td>\n		Refs 14,16<\/td>\nFAIR Data collection<\/a>,
\nFAIR data table<\/a><\/td>\n<\/tr>\n
74<\/td>\n10.1021\/acs.jnatprod.2c00749<\/a><\/td>\n2022<\/td>\n(\u00b1)-Polysiphenol and other Analogues via Symmetrical Intermolecular Dimerizations: a Synthetic, Spectroscopic, Structural and Computational Study<\/td>\nRef 20.<\/td>\nFAIR Data collection 1<\/a><\/td>\n<\/tr>\n
75<\/td>\n10.1021\/acs.orglett.2c03152<\/a><\/td>\n2022<\/td>\nPyrimidine nucleosides syntheses by late-stage base heterocyclization reactions<\/td>\nData availability statement<\/td>\nFAIR Data collection<\/a>,
\nFAIR data table<\/a><\/td>\n<\/tr>\n
76<\/td>\n10.26434\/chemrxiv-2023-jbb0r<\/a><\/td>\n2022<\/td>\nGeneral Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres<\/td>\nData availability statement<\/td>\nFAIR Data collection<\/a>,
\nFAIR data table<\/a><\/td>\n<\/tr>\n
77<\/td>\n10.1139\/cjc-2022-0255<\/a><\/td>\n2023<\/td>\nTeaching FAIR in Computational Chemistry: Managing and publishing data using the twin tools of Compute Portals and Repositories<\/td>\nData availability statement<\/td>\nFAIR Data collections referenced in article<\/a><\/td>\n<\/tr>\n
78<\/td>\n10.1002\/anie.202304246<\/a><\/td>\n2023<\/td>\nGeneral Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres<\/td>\nRef 16.<\/a><\/td>\nFAIR Data collections referenced in article<\/a>, FAIR data table<\/a><\/td>\n<\/tr>\n
79<\/td>\n10.1021\/acs.inorgchem.3c01506<\/a><\/td>\n2023<\/td>\nSyntheses and Characterization of Diverse Main Group, Transition, Lanthanide and Actinide Metal Complexes of Ethyl-3-Oxo-2,3-dihydro-1H-pyrazole-4-carboxylate and Related Bidentate Ligands<\/td>\nRef 47<\/a><\/td>\nFAIR Data collections referenced in article<\/a><\/td>\n<\/tr>\n
80<\/td>\n10.1021\/acs.joc.3c00585<\/a><\/td>\n2023<\/td>\nOn the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids<\/td>\nRef 37<\/a><\/td>\nFAIR Data collections referenced in article<\/a>, FAIR data table<\/a><\/td>\n<\/tr>\n
81<\/td>\n10.26434\/chemrxiv-2023-vcmcl<\/a><\/td>\n2023<\/td>\nSWERN Oxidation. Transition State Theory is OK<\/td>\nRef 17<\/a><\/td>\nFAIR Data collections referenced in article<\/a>, FAIR data table<\/a><\/td>\n<\/tr>\n<\/table>\n

a<\/sup>To inspect the metadata associated with any article, use eg https:\/\/api.crossref.org\/works\/10.1002\/anie.202006283\/transform\/application\/vnd.crossref.unixsd+xml<\/a>
\nand check how eg the data citation is expressed there.<\/small><\/p>\n

\n

The future seems likely to be influenced by the increasing requests from publishers for data to be made available in so-called FAIR-form, via an appropriate citation using a data DOI. The other feature on the horizon is the introduction of tools such as “Finding Aids<\/strong>“, where an automated script is able to automatically identify relationships between various data objects and the molecular content expressed within them and to generate a tool which exploits these relationships by adding further layers of navigation and especially of F<\/b>indability to the data objects. I hope to show such an example here shortly – watch this space.<\/p>\n

References<\/h2>\n
  1. H. Rzepa, \"Four stages in the evolution of interactive ESI as part of articles in chemistry journals.\", 2022. https:\/\/doi.org\/10.59350\/qypm4-qfv97<\/a>\n\n<\/li>\n
  2. H. Rzepa, \"Web page decay and Journals: How an interactive "ESI" from 2006 was rescued.\", 2022. https:\/\/doi.org\/10.59350\/cqesx-a0e83<\/a>\n\n<\/li>\n
  3. H. Rzepa, \"Curating a nine year old journal FAIR data table.\", 2017. https:\/\/doi.org\/10.59350\/z9g5j-r2p69<\/a>\n\n<\/li>\n
  4. H. Rzepa, \"(Hyper)activating the chemistry journal.\", 2009. https:\/\/doi.org\/10.59350\/wczky-8sf79<\/a>\n\n<\/li>\n<\/ol>\n\n<\/div> ","protected":false},"excerpt":{"rendered":"

    Around 1996, journals started publishing what became known as “ESI” or electronic supporting information, alongside the articles themselves, as a mechanism for exposing the data associated with the research being reported and exploiting some of the new opportunities offered by the World Wide Web. From the outset, such ESI was expressed as a paginated Acrobat […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"jetpack_post_was_ever_published":false,"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_memberships_contains_paid_content":false,"footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":true,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[1],"tags":[],"class_list":["post-26573","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"jetpack_shortlink":"https:\/\/wp.me\/p1gPyz-6UB","jetpack_likes_enabled":true,"_links":{"self":[{"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=\/wp\/v2\/posts\/26573","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=26573"}],"version-history":[{"count":2,"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=\/wp\/v2\/posts\/26573\/revisions"}],"predecessor-version":[{"id":26628,"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=\/wp\/v2\/posts\/26573\/revisions\/26628"}],"wp:attachment":[{"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=26573"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=26573"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.rzepa.net\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=26573"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}