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2008 – Chemkeys

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Lignans and neolignans are a large group of natural products characterized by the coupling of two C₆C₃ units. For nomenclature purposes the C₆C₃ unit is treated as propylbenzene and numbered from 1 to 6 in the ring, starting from the propyl group, and with the propyl group numbered from 7 to 9, starting from the benzene ring. With the second C₆C₃ unit the numbers are primed. When the two
C₆C₃ units are linked by a bond between positions 8 and 8′ the compound is referred to and named as a lignan. In the absence of the C-8 to C-8′ bond, and where the two C₆C₃ units are linked by a carbon–carbon bond it is referred to and named as a neolignan. The linkage with neolignans may include C-8 or C-8′.
Where there are no direct carbon–carbon bonds between the C₆C₃ units and they are linked by an ether oxygen atom the compound is named as an oxyneolignan.
The nomenclature provides for the naming of additional rings and other modifications following standard organic nomenclature procedures for naming natural products. Provision is included to name the higher homologues. The sesquineolignans have three C₆C₃ units, and dineolignans have four C₆C₃ units.

Pure & Appl. Chem., Vol. 72, No. 8, p. 1493–1523, 2000
© 2000 IUPAC
IUPAC permission is acknowledged

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These Recommendations expand and replace the Tentative Rules for Carbohydrate Nomenclature [11] issued in 1969 jointly by the IUPAC Commission on the Nomenclature of Organic Chemistry and the TUB-IUPAC Commission on Biochemical Nomenclature (CBN) and reprinted in [2]. They also replace other published JCBN Recommendations [3-71] that deal with specialized areas of carbohydrate terminology; however, these documents can be consulted for further examples. Of relevance to the field, though not incorporated into the present document, are the following recommendations:
- Nomenclature of cyclitols, 1973 [8]
- Numbering of atoms in myo-inositol, 1988 [9]
- Symbols for specifying the conformation of polysaccharide chains, 1981 [10]
- Nomenclature of glycoproteins, glycopeptides and peptidoglycans, 1985 [11]
- Nomenclature of glycolipids, in preparation [12]
The present Recommendations deal with the acyclic and cyclic forms of monosaccharides and their simple derivatives, as well as with the nomenclature of oligosaccharides and polysaccharides. They are additional to the Definitive Rules for the Nomenclature of Organic Chemistry [13,14] and are intended to govern those aspects of the nomenclature of carbohydrates not covered by those rules.

Pure & Appl. Chem., Vol. 68, No. 10, p. 1919-2008, 1996
© 1996 IUPAC
IUPAC permission is acknowledged

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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

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The 2002 IUPAC evaluation of scientific and technological advances relevant to the operation of the Chemical Weapons Convention (CWC) included a recommendation that greater efforts are required in education and outreach to the worldwide scientific and technical community to increase awareness of the CWC and its benefits. In 2004, the President of IUPAC and the Director-General of the Organisation for the Prohibition of Chemical Weapons (OPCW) agreed on a proposal for a joint project on chemistry education, outreach, and the professional conduct of chemists. This led to a joint IUPAC/OPCW international workshop held in Oxford, UK on 9–12 July 2005 with 27 participants from 18 different countries. This report sets out the background to the workshop, the scope of the presentations and discussions, the outcomes of the workshop, and the recommended steps to further chemical education, outreach, and codes of conduct in regard to the obligations of the CWC.

Pure & Appl. Chem., Vol. 78, No. 11, p. 2169–2192, 2006
© 2006 IUPAC
IUPAC permission is acknowledged

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This document was prepared as a report from IUPAC to the Organization for the Prohibition of Chemical Weapons (OPCW) to provide an evaluation of scientific and technological advances in the chemical sciences relevant to the Chemical Weapons Convention (CWC). The report is intended to assist OPCW and its Member States in preparation for the First Review Conference to be held on 28 April 2003. The CWC, now ratified by 145 nations and in effect since 1997, totally prohibits the production, storage, or use of toxic chemicals as weapons of war. This report is based on an IUPAC Workshop held in Bergen, Norway, 30 June to 3 July 2002.
The report highlights developments in organic synthesis and changes in chemical plant design that will pose new challenges to the Convention, but it also describes recent and probable future developments in analytical chemistry that should assist in implementation of the Convention. The key issues identified at the Workshop are listed, and the findings and observations are summarized in 18 points.

Pure & Appl. Chem, Vol. 74, No. 12, p.2323–2352, 2002
© 2002 IUPAC
IUPAC permission is acknowledged