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A Web Service Infrastructure for Thermochemical Data

2008; American Chemical Society; Volume: 48; Issue: 7 Linguagem: Inglês

10.1021/ci700457p

1549-960X

Christopher Paolini, Subrata Bhattacharjee,

Various Chemistry Research Topics

W3C standardized Web Services are becoming an increasingly popular middleware technology used to facilitate the open exchange of chemical data. While several projects in existence use Web Services to wrap existing commercial and open-source tools that mine chemical structure data, no Web Service infrastructure has yet been developed to compute thermochemical properties of substances. This work presents an infrastructure of Web Services for thermochemical data retrieval. Several examples are presented to demonstrate how our Web Services can be called from Java, through JavaScript using an AJAX methodology, and within commonly used commercial applications such as Microsoft Excel and MATLAB for use in computational work. We illustrate how a JANAF table, widely used by chemists and engineers, can be quickly reproduced through our Web Service infrastructure.