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ThermoML is an Extensible Markup Language (XML)-based new IUPAC standard for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. The basic principles, scope, and description of all structural elements of ThermoML are discussed.
ThermoML covers essentially all thermodynamic and transport property data (more than 120 properties) for pure compounds, multicomponent mixtures, and chemical reactions (including change-of-state and equilibrium reactions).
Representations of all quantities related to the expression of uncertainty in ThermoML conform to the Guide to the Expression of Uncertainty in Measurement (GUM). The ThermoML Equation schema for representation of fitted equations with ThermoML is also described and provided as supporting information together with specific formulations for several equations commonly used in the representation of thermodynamic and thermophysical properties. The role of ThermoML in global data communication processes is discussed. The text of a variety of data files (use cases) illustrating the ThermoML format for pure compounds, mixtures, and chemical reactions, as well as the complete ThermoML schema text, are provided as supporting information.

Pure & Appl. Chem., Vol. 78, No. 3, p. 541–612, 2006
© 2006 IUPAC
IUPAC permission is acknowledged

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In this document, we define a data exchange format initially formulated from discussions of an International Union of Pure and Applied Chemistry (IUPAC) limited-term task group at the 35th Royal Society of Chemistry-ESR conference in Aberdeen 2002. The definition of this format is based on the IUPAC Joint Committee on Atomic and Molecular Physical Data Exchange (JCAMPDX) protocols, which were developed for the exchange of infrared spectra and extended to chemical structures, nuclear magnetic resonance data, mass spectra, and ion mobility spectra. This standard of the JCAMP-DX was further extended to cover year 2000 compatible date strings and good laboratory practice, and the next release will cover the information needed for storing n-dimensional data sets. The aim of this paper is to adapt JCAMP-DX to the special requirements for electron magnetic resonance (EMR).

Pure & Appl. Chem., Vol. 78, No. 3, p. 613–631, 2006
© 2006 IUPAC
IUPAC permission is acknowledged

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The relatively young field of ion mobility spectrometry has now advanced to the stage where the need to reliably exchange the spectroscopic data obtained worldwide by this technique has become extremely urgent. To assist in the validation of the various new spectrometer designs and to assist in inter-comparisons between different laboratories reference data collections are being established for which an internationally recognized electronic data exchange format is essential.
To make the data exchange between users and system administration possible, it is important to define a file format specially made for the requirements of ion mobility spectrometry. The format should be computer readable and flexible enough for extensive comments to be included. In this document, we define a data exchange format, agreed on by a working group of the International Society for Ion Mobility Spectrometry at Hilton Head Island, USA (1998) and Buxton, UK (1999).
This definition of this format is based on the IUPAC JCAMP-DX protocols, which were developed for the exchange of infrared spectra [1] and extended to chemical structures [2], nuclear magnetic resonance data [3], and mass spectra [4].
This standard of the Joint Committee on Atomic and Molecular Physical Data is of a flexible design. The International Union of Pure and Applied Chemistry have taken over the support and development of these standards and recently brought out an extension to cover year 2000 compatible date strings and good laboratory practice [5]. The aim of this paper is to adapt JCAMP-DX to the special requirements of ion mobility spectra [6].

Pure & Appl. Chem., Vol. 73, No. 11, p. 1765–1782, 2001
© 2001 IUPAC
IUPAC permission is acknowledged

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Version 5.00 of the JCAMP-DX specifications were published for NMR and Mass Spectrometry file formats in Appl. Spectrosc. 47, 1093-1099 (1993) and Appl. Spectrosc, 48, 1545-1552 (1994). Since publication of these protocols developments in spectroscopy have led to a large number of requests for additions for applications not originally covered. Following careful consideration, it has become apparent that a few minor modifications will significantly increase the range of possible applications.
In addition, new data labels have been introduced to ensure that files are year 2000 compliant and allow for conformity with good laboratory practices (GLP). These modifications are detailed in this publication as well as examples of the official NTUPLE JCAMP-DX definition as applied to NMR data.

Pure & Appl. Chem., Vol. 71, No. 8, p. 1549-1556, 1999
© 1999 IUPAC
IUPAC permission is acknowledged