IUPAC Distinguished Women in Chemistry and Chemical Engineering Awards 2021
Published in Pure and Applied Chemistry
Machine learning, artificial intelligence, and chemistry: How smart algorithms are reshaping simulation and the laborato...
Published in Pure and Applied Chemistry
Machine learning and artificial intelligence are increasingly gaining in prominence through image analysis, language processing, and automation, to name a few applications. Machine learning is also making profound changes in chemistry. From revisiting decades-old analytical techniques for the purpose of creating better calibration curves, to assist...
The virtual conference on chemistry and its applications, VCCA-2021, 9–13 August 2021
Published in Pure and Applied Chemistry
An overview of the JCAMP-DX format
Published in Pure and Applied Chemistry
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 JCA...
Data format standards in analytical chemistry
Published in Pure and Applied Chemistry
Research data is an essential part of research and almost every publication in chemistry. The data itself can be valuable for reuse if sustainably deposited, annotated and archived. Thus, it is important to publish data following the FAIR principles, to make it findable, accessible, interoperable and reusable not only for humans but also in machine...
Cheminformatics: data and standards a Pure and Applied Chemistry special issue
Published in Pure and Applied Chemistry
BioChemUDM: a unified data model for compounds and assays
Published in Pure and Applied Chemistry
We present a simple, biochemistry data model (BioChemUDM) to represent compounds and assays for the purpose of capturing, reporting, and sharing data, both biological and chemical. We describe an approach to register a compound based solely on a stereo-enhanced sketch, thereby replacing the need for additional user-specified “flags” at the time of ...
Experimental and theoretical study of the dye-sensitized solar cells using Hibiscus sabdariffa plant pigment coupled wit...
...Published in Pure and Applied Chemistry
In this research work, the extraction, characterization, device fabrication, and theoretical investigation of Hibiscus sabdariffa plant extract, for possible application in solid DSSCs, are reported. The plant extract was analyzed using FT-IR and UV–Vis spectrophotometry. Polyaniline on graphene was used as the counter electrode whereas titanium (I...
UDM (Unified Data Model) for chemical reactions – past, present and future
Published in Pure and Applied Chemistry
The UDM (Unified Data Model) is an open, extendable and freely available data format for the exchange of experimental information about compound synthesis and testing. The UDM had been initially developed in a collaborative project between Elsevier and Roche, where chemical reactions data from a variety of disparate data sources existing at Roche w...
My journey in chemistry education
Published in Pure and Applied Chemistry
Chemistry is filled with complex and abstract concepts in interconnected systems. It is considered as the central science for linking with other scientific disciplines. Chemistry cannot be separated from our daily life. But it has been a challenge for school students to learn its concepts at various levels of educational systems. In this article, I...
