scholarly journals Are your spectroscopic data FAIR?

2018 ◽  
pp. 21-24

FAIR, which stands for Findable, Accessible, Interoperable, Reusable, is an essential framework for the future of analytical data. Tony has taken the opportunity of a recent conference in Amsterdam to update readers on FAIR and how it affects spectroscopic data.

2017 ◽  
pp. 6-10

Tony Davies and a number of others consider collecting supplementary spectroscopic data. Like Eurospec, the plan is to use such supplementary data not only to enhance the published paper, but also to aid thorough peer-review by allowing reviewers access to the full data rather than, as Tony puts it, “low-resolution images of data”. I’m sure you will be interested in a look at the future through this column.


2020 ◽  
Author(s):  
Yu-Chieh Huang ◽  
Pierre Tremouilhac ◽  
An Nguyen ◽  
Nicole Jung ◽  
Stefan Bräse

Abstract ChemSpectra, a web-based software to visualize and analyze spectroscopic data, integrating solutions for IR (infrared spectroscopy), MS (mass spectrometry), and one dimensional 1H and 13C NMR (proton and carbon nuclear magnetic resonance) spectroscopy, is described. ChemSpectra serves as work instrument for the analysis of the most often used types of one dimensional spectroscopic data in synthetic (organic) chemistry research. The software is able to deal with the open file formats JCAMP-DX (IR, MS, NMR) and mzML (MS), allowing the further extension to other formats as exemplarily shown for selected proprietary mass spectrometry data files of type RAW and NMR spectra files of type FID. The JavaScript based editor can be integrated with other software, which was shown for the Chemotion electronic lab notebook (ELN) and Chemotion repository, demonstrating the implementation to a digital work environment that offers additional functionality and sustainable research data management options. ChemSpectra supports different functions for the work with spectroscopic data such as zoom functions, peak picking and the automatic peak detection according to a default or manually defined threshold. NMR specific functions include the definition of a reference signal, the integration of signals, coupling constant calculation and multiplicity assignment. Embedded to a web application such as an ELN or a repository, the editor additionally allows the association to a sample and a file management. The file management supports the storage of the original spectra along with the last edited version and an automatically generated image of the spectra in png format. To maximize the benefit of the spectra editor for e.g. ELN users, an automated procedure for the transfer of the detected or manually chosen signals to the ELN was implemented. ChemSpectra is released under the AGPL license to encourage its re-use and further developments by the community.


1994 ◽  
Vol 49 (2) ◽  
pp. 263-271 ◽  
Author(s):  
P. Souza ◽  
M. A. Mendiola ◽  
A. Arquero ◽  
V. Fernández ◽  
E. Gutiérrez-Puebla ◽  
...  

Three benzil based, macrocyclic oxygen-, nitrogen-, and sulfur-containing ligands, (3,4,10,11 -tetraphenyl-1,2,5,6,8,9,12,13-octaazacyclotetradeca-7,14-dithione-2,4,9,11 -tetraene) ethanol (L1), 10,1 l-diethoxy-3,4,10,11-tetraphenyl-1,2,5,6,8,9,12,13-octaazacyclotetradeca- 7.14-dithione-2,4-diene (L2), (3,4,10,11 -tetraphenyl-1,2,5,6,8,9,12,13-octaazacyclotetradeca- 7.14-dione-2,4,9,l 1-tetraene) ethanol (L3); a cyclic ligand, 6-ethoxy-l,6-diphenyl-4-oxo- 3,4,5,6-tetrahydro-2,3,5-triazine (L5) and two open chain ligands, benzilsemicarbazone (L6) and benzilbisthiosemicarbazone (L4) are reported. These ligands react with copper(II) chloride, nitrate and acetate. The complexes obtained have been characterized on the basis of NMR , IR, electronic and mass spectral studies, conductance and analytical data. The stoichiometry and the spectroscopic data o f the complexes indicate that the copper ions are coordinated by neutral ligands or by ligand anions formed by loss o f protons from the ligand. The molecular and crystal structure of 6-ethoxy-l,6-diphenyl-4-oxo-3,4,5,6-tetrahydro- 2,3,5-triazine (L 5) was determined by X-ray diffraction; the space group is triclinic, P1̄ with a = 7.865(1), b = 14.101(6), c = 15.733(9) Å, α = 69.10(3)°, β = 75.62(2)°, γ = 86.69(2)°, V = 1578(1) Å3, Z = 4.


2016 ◽  
pp. 21-24
Author(s):  
Myriam Sfeir

Between presentations at the recent conference on "Arab Women and BusinessManagement," IWSAW staffer Myriam Sfair conducted impromptu interviews with most of the presenters and some of the audience members. We present here some of the interesting voices and viewpoints that Myriam recorded. The comments of the conference participants contain valuable insights into Arab woman's role in management, the nature of the challenges she confronts, the future requirements for her continued success and progress in the professional world, and observations based on hard-won personal experience.


2002 ◽  
Vol 6 (1) ◽  
pp. 11-12
Author(s):  
Thomas Fisher

A recent conference in San Francisco called Point Break, the place where a wave comes ashore, looked at how the markets, perceived value, and knowledge of the architectural profession appear to be changing and what that means for education, practice, and client relations. It also revealed an astonishing trend in the declining numbers of architecture graduates seeking licensure.


Author(s):  
Larisa Marmul’

The subject of the research is the peculiarities of the definition and accounting of financial performance of enterprises, implementation and use of the data obtained in the management of their development. The purpose of the work is to identify the features of the content and components of financial performance of enterprises, justify their methods of accounting and analysis, use of the received accounting and analytical data in the tactics of activities and strategies for development in the future and to ensure efficiency and competitiveness. Methodological basis of the article became general scientific and special methods of scientific knowledge, accounting of incomes and expenses, financial results, generalization, method of comparative analysis, statistical and other methods of research. Results of work. It has been determined that financial results are fundamental to ensuring the efficiency and competitiveness of enterprises in a market economy. Therefore, their identification, interpretation of the content of the main factors and components is one of the main tasks of accounting and analysis of entrepreneurial activity. The specification of accounting and analytical information depends on the demands of enterprise management in order to make informed tactical and strategic management decisions. At the same time, it is said, rather, not about reducing costs and increasing revenues, but about their optimization. Increasing costs can even be deliberately admitted in cases of social responsibility. The field of application of results. The results of the study can be used to improve the accounting of income and expenditure, optimizing financial results in general; in the development of managerial accounting. They are important for the management, systematic management of tactical and strategic activities of enterprises as a whole, as well as responsibility centers. Conclusions. Accounting and analytical data on financial performance of enterprises can be used in forecasting and planning of their development in the future. They are the basis for tactical and strategic management decisions in order to increase the efficiency and competitiveness of enterprises in the conditions of market competition and uncertainty of the external environment of management.


1969 ◽  
Vol 13 (3) ◽  
Author(s):  
Gareth Williams

Patent analytical data has proved itself a key enabler in measuring the commercial focus and activity taking place within highly research and development (R&D) intensive industries such as biotechnology. Marks & Clerk has assessed biotechnology patent application and grant records from a range of international patent office and proprietary databases, with a view to gauging the industry's commitment to R&D and the particular areas of biotechnology that are attracting investment. Using this research, this paper seeks to provide a snapshot as to the current 'state of play' across the biotechnology sector, looking at strategic trends, technological focus and industry dominance. It also seeks to analyse indicators as to the future commercial development of the industry.


1961 ◽  
Vol 13 ◽  
pp. 29-41
Author(s):  
Wm. Markowitz
Keyword(s):  

A symposium on the future of the International Latitude Service (I. L. S.) is to be held in Helsinki in July 1960. My report for the symposium consists of two parts. Part I, denoded (Mk I) was published [1] earlier in 1960 under the title “Latitude and Longitude, and the Secular Motion of the Pole”. Part II is the present paper, denoded (Mk II).


1979 ◽  
Vol 46 ◽  
pp. 65-74 ◽  
Author(s):  
A.C. Fabian ◽  
J.E. Pringle ◽  
J.A.J. Whelan ◽  
J.A. Bailey

Abstract.Recent photometric and spectroscopic observations of the dwarf nova system Z Cha are discussed. Methods for constraining the system parameters are applied and the disc emissivity is deduced as a function of radius. Indications are found that the disc shrinks in size with increasing time after outburst.


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