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SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories

https://doi.org/10.1021/ci7004737
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1 of the 23 references listed on this page is in the Retraction Watch database as retracted (export 2026-11-11): 10.1002/anie.200504033 (notice 2012-11-14).

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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The Data Deluge: An e‐Science Perspective
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Total Syntheses of Hexacyclinol, 5‐epi‐Hexacyclinol, and Desoxohexacyclinol Unveil an Antimalarial Prodrug Motif
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Where have all the data gone?
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Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
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Chemical Markup, XML, and the World Wide Web. 4. CML Schema
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An E-Science Environment for Service Crystallographyfrom Submission to Dissemination
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Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data
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Structural Reassignment of Obtusallenes V, VI, and VII by GIAO-Based Density Functional Prediction
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Predicting NMR Spectra by Computational Methods: Structure Revision of Hexacyclinol
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Development of chemical markup language (CML) as a system for handling complex chemical content
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Enhancement of the chemical semantic web through the use of InChI identifiers
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Hyperactive molecules and the World-Wide-Web information system
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PubMed Central: The GenBank of the published literature
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The crystallographic information file (CIF): a new standard archive file for crystallography
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Chemistry in Bioinformatics
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METS: The Metadata Encoding and Transmission Standard
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An Extension to the JCAMP-DX Standard File Format, JCAMP-DX V.5.01
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JCAMP-DX for NMR
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Digital Object Identifiers for scientific data
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Open Access Bibliography: Liberating Scholarly Literature with E-Prints and Open Access Journals
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The DSpace institutional digital repository system: current functionality

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Metametadata: data about data about (chemical) data.
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Metametadata: data about data about (chemical) data.
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Personal web pages on digital repositories.
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More on rescuing articles from a now defunct early pioneering example of an Internet journal.
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150,000,000 DFT calculations on 2,300,000 compounds!
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150,000,000 DFT calculations on 2,300,000 compounds!
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Raw data: the evolution of FAIR data and crystallography.
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A (light) introductory tutorial on Research Data Management (in chemistry).
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