As part of a continuing study of the Nigerian flora a chemical analysis of the flavonoids of some plants of the family Papilionaceae prominent in traditional medicine was undertaken. The flowers of the selected plants were extracted and the flavonoids were detected and identified by standard methods. In any such biochemical/chemotaxonomic study where a sizeable number of plants are analysed and in which small differences in type and quantity of each sample are critical, a fast and accurate method of determining the composition becomes paramount. In this work, the determination of the concentration of each flavonoid as a factor of absorbance on a simple single cell photoelectric colorimeter (Seagull Electric Institute Model-1) is reported. The results obtained for Lonchocarpus cyanescens genus Lonchocarpus were consistently satisfactory, sensitive and economical compared with the standard thin layer procedure. As far as the authors know, this is the first report of this method in flavonoid work.
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale electronic structure calculations are still challenging despite modern software approaches and advances in high-performance computing. The silver lining in this regard is the use of machine learning to accelerate electronic structure calculations -- this line of research has recently gained growing attention. The grand challenge therein is finding a suitable machine-learning model during a process called hyperparameter optimization. This, however, causes a massive computational overhead in addition to that of data generation. We accelerate the construction of neural network models by roughly two orders of magnitude by circumventing excessive training during the hyperparameter optimization phase. We demonstrate our workflow for Kohn-Sham density functional theory, the most popular computational method in materials science and chemistry.
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