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],[2],[3], together with one early compendium of our own data examples.[4] Here I update that compendium starting from 2005 to the current 2023 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.
| Table 1. Eighteen years of publishing journal FAIR data objects and their current curation location‡ |
|||||
|---|---|---|---|---|---|
| # | Article DOIa | Year | Title | Article Data URL/ Data Citationa |
Curated version via DOI |
| 1 | 10.1021/ja043819b | 2005 | A Computational Analysis of the Ring-Opening Polymerization of rac-Lactide Initiated by Single-Site β-Diketiminate Metal Complexes: Defining the Mechanistic Pathway and the Origin of Stereocontrol |
Archive | Tables S1, S2 and S3 |
| 2 | 10.1039/b510508k | 2005 | Double-twist Möbius Aromaticity in a 4n+2 Electron Electrocyclic Reaction | Table S1 | Table S1 |
| 3 | 10.1021/ol0518333 | 2005 | A Double-Twist Möbius-Aromatic Conformation of [14]Annulene | Archive | Figure S1 |
| 4 | 10.1021/ja061400a | 2006 | Synthetic, Structural, Mechanistic, and Computational Studies on Single-Site β-Diketiminate Tin(II) Initiators for the Polymerization of rac-Lactide |
WEO | Table S1 |
| 5 | 10.1021/ic0519988 | 2006 | A Computational Study of the Nondissociative Mechanisms that Interchange Apical and Equatorial Atoms in Square Pyramidal Molecules |
Index for 14 WEOs | Index for 14 WEOs |
| 6 | 10.1021/ic062473y | 2007 | In Search of the Bailar and Rây−Dutt Twist Mechanisms That Racemize Chiral Trischelates: A Computational Study of ScIII, TiIV, CoIII, ZnII, GaIII, and GeIV Complexes of a Ligand Analogue of Acetylacetonate |
WEOa,WEOb,WEOc, WEOd,WEOe, WEOf |
Index to WEOa-f |
| 7 | 10.1021/ol703129z | 2008 | Lemniscular Hexaphyrins as Examples of Aromatic and Antiaromatic Double-Twist Möbius Molecules |
WEO | WEO |
| 8 | 10.1021/np0705918 | 2008 | Structural Reassignment of Obtusallenes V, VI, and VII by GIAO-Based Density Functional Prediction |
WEO | WEO |
| 9 | 10.1021/ja710438j | 2008 | Intrinsically Chiral Aromaticity. Rules Incorporating Linking Number, Twist, and Writhe for Higher-Twist Möbius Annulenes |
Archive,WEO1, WEO2, WEO3, WEO4 |
WEO1, WEO2, WEO3, WEO4 |
| 10 | 10.1021/jo801022b | 2008 | Chiral Aromaticities. AIM and ELF Critical Point and NICS Magnetic Analyses of Möbius-Type Aromaticity and Homoaromaticity in Lemniscular Annulenes and Hexaphyrins |
Archive, WEO | WEO |
| 11 | 10.1021/ct8001915 | 2008 | Chiral Aromaticities. A Topological Exploration of Möbius Homoaromaticity | Table 1 | Table 1 |
| 12 | 10.1039/b810147g | 2008 | A computational investigation of the structure of polythiocyanogen | Table 1 | Table 1 |
| 13 | 10.1039/B810301A | 2009 | Wormholes in chemical space connecting torus knot and torus link π-electron density topologies |
Table 1 | Table 1 |
| 14 | 10.1021/ol901172g | 2009 | The Chiro-optical Properties of a Lemniscular Octaphyrin | Table 1 | Table 1 |
| 15 | 10.1021/jp902176a | 2009 | The Geometry and Electronic Topology of Higher-Order Charged Möbius Annulenes | Table 1 | Table 1 |
| 16 | 10.1039/B911817A | 2009 | The distortivity of π-electrons in conjugated boron rings | Table 1 | Table 1 |
| 17 | 10.1038/nchem.373 | 2009 | The importance of being bonded | Exploratorium | Exploratorium |
| 18 | 10.1039/B913295C | 2009 | Unusual regiodivergence in metal-catalysed intramolecular cyclisation of γ-allenols | Tables 1 & 2 | Tables 1 & 2 |
| 19 | 10.1016/j.tetlet.2009.02.228 | 2009 | A dramatic effect of double bond configuration in N-oxy-3-aza Cope rearrangements—a simple synthesis of functionalised allenes |
Not hosted | Table |
| 20 | 10.1021/ed800058c | 2009 | Racemization of Isobornyl Chloride via Carbocations: A Nonclassical Look at a Classic Mechanism |
Table | Table |
aTo inspect the metadata associated with any article, use eg https://api.crossref.org/works/10.1002/anie.202006283/transform/application/vnd.crossref.unixsd+xml
and check how eg the data citation is expressed there.
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“, 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 Findability to the data objects. I hope to show such an example here shortly – watch this space.
‡This table contains only the first 20 entries, since the whole table does not seem to display correctly on this blog. The whole table can be seen here. See also this backup version of the post.
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