Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Due to the sheer size of chemical and materials space, high throughput computational screening thereof will require the development of new computational methods that are accurate, efficient, and transferable. These methods need to be applicable to electron configurations beyond ground states. To this end, we have systematically studied the applicability of quantum alchemy predictions using a Taylor series expansion on quantum mechanics (QM) calculations for single atoms with different electronic structures arising from different net charges and electron spin multiplicities. We first compare QM method accuracy to experimental quantities including first and second ionization energies, electron affinities, and multiplet spin energy gaps for a baseline understanding of QM reference data. We then investigate the intrinsic accuracy of an approach we call "manual" quantum alchemy schemes compared to the same QM reference data, which employ QM calculations where the basis set of a different element is used for an atom as the limit case of quantum alchemy. We then discuss the reliability of quantum alchemy based on Taylor series approximations at different orders of truncation. Overall, we find that the errors from finite basis set treatments in quantum alchemy are significantly reduced when thermodynamic cycles are employed, which points out a route to improve quantum alchemy in explorations of chemical space. This work establishes important technical aspects that impact the accuracy of quantum alchemy predictions using a Taylor series and provides a foundation for further quantum alchemy studies.

Development and Validation of an ICP-AES Method for the Determination of Toxic and Nutrient Metals in Candies: Application for the Analysis of Different Samples from the Greek Market

In this study, we present the development and validation of an inductively coupled plasma-atomic emission spectrometric (ICP-AES) method for the determination of Ag, Ba, Bi, Ca, Cd, Co, Cr, Cu, Fe, Mg, Mn, Ni, Pb and Zn in different candies. Various wet digestion protocols were examined in order to ensure minimum consumption of chemicals and sample preparation time. Under optimized conditions, less than 10 min were required for complete sample decomposition. The ICP-AES method was validated in terms of linearity, accuracy, precision, limits of detection (LODs) and limits of quantification (LOQs). The relative recoveries for the proposed method ranged between 80.0% and 119.0%, while the relative standard deviation values were lower than 9.0%, indicating good method accuracy and precision, respectively. The LODs for the examined analytes were 0.04–2.25 mg kg−1. Finally, the proposed method was successfully employed for the analysis of hard candies, jellies and lollipops that are sold in the Greek market, which are highly likely to be consumed by children.

Land Cover Change and Coastal Sustainability in the Coastal Area of Kendari Bay, Southeast Sulawesi, Indonesia

Coastal areas provide invaluable resources which have important environment, economic and social value. These resources encourages growing population and development which induced rapid changes in coastal areas. This study aims to analyse the changes in land cover of the coastal areas of Kendari Bay to provide recent perspectives of how land cover has changed using Landsat TM and Landsat OLI images for the period of 1998, 2008 and 2018. The classified land cover classes are categorized as waterbodies, built-up, bareland, forest, wetland, vegetation and mangrove. The land cover map of each period was acquired from supervised classification using maximum likelihood algorithm in ArcGIS, then the land cover change was analysed through post-classification change detection of GIS-based method. . Accuracy assessment of classified images shows the overall accuracy is estimated as 88.71%, 85.81% and 91.61%, and overall Kappa coeffient statistical values of 0.87, 0.83 and 0.90 for the year 1998, 2008 and 2018 respectively. This study found that there was significant land cover change in the coastal areas of Kendari Bay. It was dominated by the expansion of built-up areas and bareland by 55% and 469.77% respectively, which was gained from the conversion of vegetation and wetland. Meanwhile, considerable reduction were shown in mangrove, wetland, forest and vegetation which have declined by 48.65%, 43.39%, 38.72% and 27.20%. Analysing land cover change is an effective way to understand the dynamics of land cover in coastal areas, and can be used for future land use planning and policies.

Dimercaptosuccinic Acid Functionalized Polystyrene Column for Trace Concentration Determination of Heavy Metal Ions: Experimental and Theoretical Calculation Studies

Metal ion studies in wastewater are required on a regular basis for environmental monitoring and assessment. Less metal ion concentrations and the interference from complex sample matrices remains challenging for instrumental quantification. Herein, we proposed a fix-bed solid phase extraction method, consisting of a newly prepared dimercaptosuccinic acid functionalized polystyrene beads. The ligand forms stable complex with Hg(II), Pb(II), and Cd(II), evident by experimental as well as density functional theory. The metal-ligand stabilization energy calculations, suggested the higher selectivity of polystyrene dimercaptosuccinic acid (PSDMSA) toward Pb(II) compared to Cd(II) and Hg(II). The prepared adsorbent was utilized to enrich Hg(II), Pb(II), and Cd(II) ions from environmental samples. Column parameters were studied in detail and optimized accordingly. The preconcentration factor for Hg(II), Pb(II), and Cd(II) were found to be 900, with the preconcentration limit of 0.74 µg L−1. The detection limit for Pb(II), Cd(II), and Hg(II) ions was found to be 1.3 ± 0.2, 1.5 ± 0.3, and 1.8 ± 0.3 ng L−1, respectively. The method accuracy was tested against systematic and continuous errors by standard addition method (<5% RSD). Real samples was successfully analyzed following the proposed method.

Development and validation of a stability-indicating RP-HPLC method for the estimation of Fluvastatin sodium in bulk and tablet dosage form

A simple and gradient RP- HPLC method has been validated and developed for Fluvastatin Sodium in bulk and tablet dosage form. The proposed method was validated to obtain official requirements including stability, accuracy, precision, linearity and selectivity. The method was developed on Hypersil ODS C18 column (150 x 4.6 mm, 5micron) using the mobile phase consists of methanol: 20mM Phosphate buffer (pH 3.2 adjusted with Phosphoric acid): acetonitrile (55: 30: 15 v/v) was delivered at a flow rate of. The flow rate was set as 1.1 ml/minute and the maximum absorption were observed at 234 nm. The Fluvastatin Sodium drug showed a precise and good linearity at the concentration ranges of 3-15 µg/ml. The RP-HPLC, assay showed the highest purity ranging 99.88 % to 100.09 % for Fluvastatin Sodium tablet formulation and 100.02 % was the mean percentage purity. The Fluvastatin Sodium retention time was found to be 5.5 minutes. The method accuracy was showed by statistical analysis. The developed RP-HPLC method can be adopted for the routine analysis of Fluvastatin Sodium in bulk and pharmaceutical dosage forms in quality control laboratories. The developed method was validated according to the ICH guidelines.

Hypertrophic Cardiomyopathy Diagnosis Based on Cardiovascular Magnetic Resonance Using Deep Learning Techniques

Hypertrophic cardiomyopathy (HCM) can lead to serious cardiac problems. HCM is often diagnosed by an expert using cardiovascular magnetic resonance (CMR) images obtained from patients. In this research, we aimed to develop a deep learning technique to automate HCM diagnosis. CMR images of 37421 healthy and 21846 HCM patients were obtained during two years. Images obtained from female patients form 53% of the collected dataset. The mean and standard deviation of the dataset patients’ age are 48.2 and 19.5 years, respectively. Three experts inspected images and determined whether a case has HCM or not. New data augmentation was used to generate new images by employing color filtering on the existing ones. To classify the augmented images, we used a deep convolutional neural network (CNN). To the best of our knowledge, this is the first time CNN is used for HCM diagnosis. We designed our CNN from scratch to reach acceptable diagnosis accuracy. Comparing the designed algorithm output with the experts’ opinions, the method could achieve accuracy of 95.23%, recall of 97.90%, and specificity of 93.06% on the original dataset. The same performance metrics for the designed algorithm on the augmented dataset were 98.53%, 98.70%, and 95.21%, respectively. We have also experimented with different optimizers (e.g. Adadelta and Adagrad) and other data augmentation methods (e.g. height shift and rotation) to further evaluate the proposed method. Using our data augmentation method, accuracy of 98.53% were achieved which is higher than the best accuracy (95.83%) obtained by the other data augmentation methods which have been evaluated. The upper bound on difference between true error rate and empirical error rate of the proposed method has also been provided in order to present better performance analysis. The advantages of employing the proposed method are elimination of contrast agent and its complications, decreased CMR examination time, lower costs for patients and cardiac imaging centers.

Application of the Adobe Photoshop Software Package in Leaf Blade Area Measurement of Woody Plants

There are a number of applied methods for determining morphometric parameters, including the area of leaf blades of woody plants: millimeter graph paper method, method of direct measurements, punching method, and planimetric method. The analysis and practical application of the methods in the test mode revealed their shortcomings related to inaccuracy of measurements, experiment duration, and equipment inaccessibility. Many researchers have successfully acquired digitized images. However, capturing the parameters of the considered structure from the monitor screen is often impossible due to the low availability of morphometric programs and their high cost. The purpose of the work is to evaluate the effectiveness of existing methods for determining the area of leaf blades on the example of the birch genus (Betula L.) trees and to accumulate the algorithm for determining morphometric parameters of birch leaf blades in the Adobe Photoshop software package. We have developed a method for determining morphometric parameters of leaf blades of woody plants using the Adobe Photoshop software package. The research subject is the leaf blades of birch trees. This method requires: blank A4 sheets; a ruler with an angle of 90°; transparent adhesive tape (scotch tape); and a scanner. We draw a reference square of random (but fixed) dimensions in a random corner of each sheet, step by 10 mm from its borders, on a blank A4 sheet using a ruler with an angle of 90°. The square is placed strictly parallel to the sheet borders. Then, leaf blades of the desired wood species are attached to the sheet with scotch tape. Using the scanner, we convert the workpiece into electronic form and upload the image to Adobe Photoshop. In order to receive morphometric parameters, you can use the following program tools: “ruler”, “magic wand”, “magnetic lasso tool”. At the same time, it is possible to automatically select the borders of the studied object, which helps to avoid subjective errors. The resulting measurements are displayed in pixels and then converted to the required units. The obtained data is verified using the reference square. Verification showed that the method accuracy is more than 99.9 %. The proposed method allows to perform fast and accurate measurements of morphometric parameters of leaf blades, without requiring the purchase of expensive equipment, which makes it available to any researcher who faces with the task of measuring the surface of leaf blades of woody plants. For citation: Babaev R.N. Application of the Adobe Photoshop Software Package in Leaf Blade Area Measurement of Woody Plants. Lesnoy Zhurnal [Russian Forestry Journal], 2021, no. 5, pp. 185–191. DOI: 10.37482/0536-1036-2021-5-185-191

SMARTPHONE-BASED REALITY CAPTURE FOR SUBSURFACE UTILITIES: EXPERIENCES FROM WATER UTILITY COMPANIES IN DENMARK

Inaccurate and inconsistent documentation of subsurface utilities is a reoccurring problem in the construction industry affecting not only the end-users, but all actors involved in designing, constructing, and maintaining pipes, cables and other utilities hidden underground. In this study, a new method for 3D capturing of subsurface utilities, based on a newly developed Smartphone-based Reality Capture (RC) solution is explored. The research was divided into two parts. Firstly a testing of the method accuracy and secondly, an investigation of the usability of the method. The research results firstly showed that the RC solution is a feasible surveying method, that facilitate capturing of as-built utility assets, which can be used as a supporting tool to conventional surveying methods or alone, as the testing showed an accuracy of ±5 cm for the generated point clouds. Secondly the usability testing revealed that the RC solution benefited the utility owners by allowing time-savings on construction projects, as well as generating visual-realistic 3D models of exposed subsurface utilities to be used for quality assurance and planning of future utility work.

Estimation of thiamine hydrochloride and sulphite using charge transfer complex reaction

A new spectrophotometric method is used for estimating Thiamine hydrochloride in its pure form and pharmaceutical formulations, the present method depends on the reaction between Thiamine hydrochloride and chrome azurol S to form a red complex which exhibit maximum absorption at 510 nm, the addition of Sulphite to the resulted red complex is bleaching it and this step was used for the determination of Sulphite which is considered an attacker of Thiamine hydrochloride, therefore, this method was developed for determination of Thiamine hydrochloride in presence of Sulphite. The linearity of the proposed method was obeyed Beer’s law from 2 to 48 and 0.04 to 2.4 ppm for Thiamine hydrochloride and Sulphite respectively. Also, the method sensitivity was measured by molar absorptivity values 5.9×104 l.mol-1.cm-1 and 1.68×104 l.mol-1.cm-1 for Thiamine hydrochloride and Sulphite respectively. The present method accuracy (average recovery) 100.06% and 100.04% the precision (RSD) of the method is ±0.98 - ±1.27% and ±0.76 - ±1.47 of Thiamine hydrochloride and Sulphite respectively. This method was applied for the estimation of B1 and SO32- in pharmaceutical preparations and various water samples respectively.

RP–HPLC Method Validation for Simultaneous Estimation of Paracetamol and Caffeine in Formulating Pharmaceutical Form

A novel, simple and accurate, Reversed Phase High Performance Liquid Chromatography (RP-HPLC) method for simultaneous estimation of Paracetamol (PCM) and Caffeine (CAF) in mixture of standard and formulation tablets was validated in this research. The absorbance maximum of drugs using UV- spectroscopy was found at (244.8 and 272.6nm) for PCM and CAF respectively in deionized water: methanol mixture (60:40 V/V) as solvent. This method involves the separation of PCM and CAF on RP - HPLC Shimadzu type LC–20 - A, Japan, and Phenomenex column, C18 (250mm, 4.6mm and 5μm). The elution was done using an eluent phase composed of methanol and water in the ratio of (40:60 V/V with a pH adjusted at 4.0 using acetic acid). A separation was fixed for 10 min at 270nm, using a UV-Vis - detector and 1.0mL/min, flow rate and the drugs were eluted in (3.468 and 5.376 min) for PCM and CAF respectively. The suitable conditions such as the elution phase composition, rate of flow, pH and wavelength were studied. The linearity of the method was in the range of concentration within (0.5 – 25 and 0.1 - 30μg/mL), while, R2 values within (0.9995 and 0.9997), and the means of recovery were found within (99.57 and 100.36) for PCM and CAF respectively. The method was applied for the estimation of gradient active of drugs in different formulating form samples. The method accuracy was validated by the mean of recovery percentages which, were found in acceptable limit.