Papers by Robert Lancashire
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Transition Metal Chemistry, Apr 1, 1979
The reactions of [Fe(bipym)3]2+ and [Ru(bipym)3]2+ with hydroxide ion in aqueous solution have be... more The reactions of [Fe(bipym)3]2+ and [Ru(bipym)3]2+ with hydroxide ion in aqueous solution have been followed. The [Ru(bipym)3]2+ species undergoes nucleophilic attack at the ligand to yield [Ru(bipym)2(pyrimidine)(OH)]+ and [HCO2]- ion, involving cleavage of one pyrimidyl ring. Intermediates can be observed in the reaction of [Fe(bipym)3]2+ with HO-, N3- and SCN-. The kinetics of the first reaction have been followed and
Chemischer Informationsdienst, Jul 6, 1982
ChemInform Abstract Die Reaktion des aus Hg-acetat und Na-diethyldithiocarbamat in 40% Ausb. synt... more ChemInform Abstract Die Reaktion des aus Hg-acetat und Na-diethyldithiocarbamat in 40% Ausb. synthetisierten Hg-Komplexes (II) mit dem Cr-carbonyl (I) führt unter Abscheidung von Quecksilber zum Cr-Komplex (IIIa), der beim Versuch der Isolierung mittels Luftoxidation das Produkt (IIIb) liefert. Die Reaktion des Mocarbonyls (IV) mit (II) unter gleichen Bedingungen ergibt durch eine Reihe von Re-. aktionen den Mo(V)-Komplex (V). Die ESR-Spektren der Verbindungen werden mitgeteilt.
Journal of The Chemical Society-dalton Transactions, 1980
ABSTRACT A critical assessment of the e.s.r. parameters for complex compounds of the silver(II) i... more ABSTRACT A critical assessment of the e.s.r. parameters for complex compounds of the silver(II) ion with the N-heterocyclic donors pyridine, 2,2′-bipyridyl, and 1,10-phenanthroline is presented. In previous reports, nitric acid has often been used as an ‘inert’ solvent; this is wrong. Protons and silver(II) ions compete for the ligands, equilibria being fairly rapidly established. Species studied in nitric acid solutions made from solid compounds of silver(II) are usually not those present in the pure solid. Another important difference in the present investigation is in the assignment of the nitrogen superhyperfine coupling constants. It is now well established that A∥N and A⊥N cannot be immediately obtained from the e.s.r. spectra. This paper also introduces the use of a new line-sharpening device, suitable for obtaining extremely well resolved e.s.r. spectra of solids.
Chemischer Informationsdienst, Jul 6, 1982
ChemInform Abstract Die Reaktion des aus Hg(II)-acetat und der Schiffschen Base in 90proz. Ausb. ... more ChemInform Abstract Die Reaktion des aus Hg(II)-acetat und der Schiffschen Base in 90proz. Ausb. synthetisierten Hg(II)-Komplexes (II) mitÜbergangsmetallcarbonylen wie (I), (IV), (VI) und (IX) führen zur Bildung der entsprechenden Chelate derÜbergangsmetallionen (III) und (V) unter Abscheidung von Hg(0) oder zur Bildung der gemischten Metallchelate (VII) bzw. (X). (VII) wird durch Behandlung mit Eisessig in das Fe(III)-Chelat (VIII) oder beim Erhitzen in Pyridin oder DMF ebenso wie (X) in das reine Metall(II)-chelat wie (XI) umgewandelt. Die Bildung der Reaktionsprodukte wird ESR-spektroskopisch verfolgt.
The coastal areas of Caribbean Islands are of tremendous economic importance, being the focus of ... more The coastal areas of Caribbean Islands are of tremendous economic importance, being the focus of the tourist and fishing industries. The management of these areas should then be a matter of priority for the people of these islands. The development of the coastline and surrounding areas must be allowed to continue, but at the same time, the environment must be preserved. These developments, however, frequently place considerable stress upon the coastal areas.
In this document, we define a data exchange format initially formulated from discussions of an IN... more 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 35 th 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 (JCAMP-DX) protocols, which were developed for the exchange of infrared spectra [1] and extended to chemical structures [2], nuclear magnetic resonance data [3,4], mass spectra [5] and ion mobility spectra [6]. This standard of the JCAMP-DX was further extended to cover year 2000 compatible date strings and good laboratory practice [7] and the next release will cover the information needed for storing n-D data sets.[8]. The aim of this paper is to adapt JCAMP-DX to the special requirements for EMR, electron magnetic resonance.
Pure and Applied Chemistry, 1999
Chemischer Informationsdienst, Aug 7, 1979
ChemInform Abstract Spektroskopische Untersuchungen zeigen, dass das Methoxid-Ion mit methanolisc... more ChemInform Abstract Spektroskopische Untersuchungen zeigen, dass das Methoxid-Ion mit methanolischen Lösungen des Titelkomplexes reversibel zu dem Ion (I) reagiert. Eine analoge Addition tritt mit demÄthoxid-Ion inäthanolischer Lösung in 2-oder 9-Stellung ein, it dem Unterschied, dass mit einemÜberschuss des Ions das Diäthoxyaddukt (II) ausgefällt wird. Für beide Ionen wird die Kinetik der Reaktionen untersucht und mitähnlichen Daten für verwandte Additionen von OH-und CN-Ionen verglichen.
The task of finding chemical information online can be daunting, since even the most rudimentary ... more The task of finding chemical information online can be daunting, since even the most rudimentary query on Google can provide tens to hundreds of thousands of links to peruse. While there has been an increase in the number of online chemical structure databases (for example, PubChem), there has not been a central online resource allowing integrated chemical structure-searching of chemistry databases, chemistry articles, patents and web pages such as blogs and wikis until now. ChemSpider has built a structure centric community for chemists by providing free access to an online database and collaboration tool that offers an environment for curation of the data as well as the deposition of chemical structures, spectra and other analytical data and associated information. This provides a significant knowledge base and resource for chemists working in different domains. At present, there are over 20 million compounds indexed in ChemSpider and this is steadily growing with new information ...
Robert Lancashire revient sur le succès de JCAMP-DX Data Viewer, un logiciel développé en Jamaïqu... more Robert Lancashire revient sur le succès de JCAMP-DX Data Viewer, un logiciel développé en Jamaïque et utilisé par des spécialistes de chimie organique du monde entier
Since publication of these protocols developments in spectroscopy have led to a large number of r... more 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 and Applied Chemistry
The JCAMP-DX format is the most widely used vendor-independent data standard in spectroscopy. Bas... more The JCAMP-DX format is the most widely used vendor-independent data standard in spectroscopy. Based on the ASCII character set, the first standard was published for infrared spectroscopy in 1988 and over the years additional standards have been published covering most of the major spectroscopic techniques. This paper provides an overview of the JCAMP-DX standards, including a brief historical review. This is followed by a basic description of the format, example applications and a discussion of its continuing evolution.
Pure and Applied Chemistry
A set of guiding principles for the development of a standard for FAIR management of spectroscopi... more A set of guiding principles for the development of a standard for FAIR management of spectroscopic data are outlined and discussed. The principles form the basis for future recommendations of IUPAC Project 2019-031-1-024 specifying a detailed data model and metadata schema for describing the contents of an “IUPAC FAIRData Collection” and the organization of digital objects within that collection. Foremost among the recommendations will be a specification for an “IUPAC FAIRData Finding Aid” that describes the collection in such a way as to optimize the findability, accessibility, interoperability, and reusability of its contents. Results of an analysis of data provided by an American Chemical Society Publications pilot study are discussed in relation to potential workflows that might be used in implementing the “IUPAC FAIRSpec” standard based on these principles.
Chemistry International, 2020
Republication or reproduction of this report or its storage and/or dissemination by electronic me... more Republication or reproduction of this report or its storage and/or dissemination by electronic means is permitted without the need for formal IUPAC permission on condition that an acknowledgment, with full reference to the source, along with use of the copyright symbol ©, the name IUPAC, and the year of publication, are prominently visible. Publication of a translation into another language is subject to the additional condition of prior approval from the relevant IUPAC National Adhering Organization. 1749 1750 A. N. DAVIES et al. Guidelines for the representation of pulse sequences for solution-state nuclear magnetic resonance spectrometry (IUPAC Recommendations 2001) Abstract: In drawing up the specifications for a standard for multidimensional nuclear magnetic resonance spectroscopy (NMR) it became clear that the spectroscopic data content needed to be qualified by experimental condition information especially pertaining to the pulse sequences used to obtain the free induced decays
Chemischer Informationsdienst
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Papers by Robert Lancashire