Compound-based access to chemical publications and data in the ThermoML Bibliography

The ThermoML Archive is organized by journal titles and publication dates—not by employing concepts of chemical composition or molecular structure. Here, we present indexes, based on molecular formula and chemical identifiers, that allow access to exactly those ThermoML publications which contain thermodynamic data (pure compound and mixture data) for a formula or particular compound selected from one of the following indexes:

Chemical formula index
Chemical name index

These indexes are frequently updated as new ThermoML publication become available. Each index is linked to a page containing one or more ThermoML references, providing bibliographic data and links (DOI and/or ThermoML file access).

Why chemical indexes online?
Chemists are familiar with indexes such as the The Merck Index or the indexed tables in editions of the CRC Handbook of Chemistry and Physics. Due to advances of chemical online databases and their search and matching options, most scientists today are more familar with such interfaces than with “traditional” index-based systems. Nevertheless, chemical indexes—even online—still have their advantages! First, an index does not require any typing: you just select, via scroll'n click, from what is presented, while getting a real-time overview of what is available. Second, index-based mark-up and representation adheres to the open-source mantra as long as the indexes are encoded in an an exchangeable and defined format such as XML. The chemical index, formula, and compound pages, accessible herein, are all encoded using (X)HTML5. You are invited to put XML functions, available with programming and scripting language such as Python, Perl and PHP, to your advantage and search, extract or reorganize the data in these files to your needs. We use the chemid vocabulary (see example) to annotate chemical elements and compounds compiled in our HTML pages presenting ThermoML library data.

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