Predictive Correlation Coefficient Research Articles

Rapid non-destructive monitoring and quality assessment of the fumigation process of Shanxi aged vinegar based on Vis-NIR hyperspectral imaging combined with multiple chemometric algorithms

The quality of the grains during the fumigation process can significantly affect the flavour and nutritional value of Shanxi aged vinegar (SAV). Hyperspectral imaging (HSI) was used to monitor the extent of fumigated grains, and it was combined with chemometrics to quantitatively predict three key physicochemical constituents: moisture content (MC), total acid (TA) and amino acid nitrogen (AAN). The noise reduction effects of five spectral preprocessing methods were compared, followed by the screening of optimal wavelengths using competitive adaptive reweighted sampling. Support vector machine classification was employed to establish a model for discriminating fumigated grains, and the best recognition accuracy reached 100%. Furthermore, the results of partial least squares regression slightly outperformed support vector machine regression, with correlation coefficient for prediction (Rp) of 0.9697, 0.9716, and 0.9098 for MC, TA, and AAN, respectively. The study demonstrates that HSI can be employed for rapid non-destructive monitoring and quality assessment of the fumigation process in SAV.

Non-Destructive Detection of Cerasus Humilis Fruit Quality by Hyperspectral Imaging Combined with Chemometric Method

Cerasus Humilis fruit is susceptible to rapid color changes post-harvest, which degrades its quality. This research utilized hyperspectral imaging technology to detect and visually analyze the soluble solid content (SSC) and firmness of the fruit, aiming to improve quality and achieve optimal pricing. Four maturity stages (color turning stage, coloring stage, maturity stage, and fully ripe stage) of Cerasus Humilis fruit were examined using hyperspectral images (895–1700 nm) alongside data collection on SSC and firmness. These samples were divided into a calibration set and a validation set with a ratio of 3:1 by sample set partitioning based on the joint X-Y distances (SPXY) method. The original spectral data was processed by a spectral preprocessing method. Multiple linear regression (MLR) and nonlinear least squares support vector machine (LS-SVM) detection models were established using feature wavelengths selected by the successive projections algorithm (SPA), competitive adaptive reweighted sampling (CARS), uninformative variable elimination (UVE), and two combined downscaling algorithms (UVE-SPA and UVE-CARS), respectively. For SSC and firmness detection, the best models were the SNV-SPA-LS-SVM model with 18 feature wavelengths and the original spectra-UVE-CARS-LS-SVM model with eight feature wavelengths, respectively. For SSC, the correlation coefficient of prediction (Rp) was 0.8526, the root mean square error of prediction (RMSEP) was 0.9703, and the residual prediction deviation (RPD) was 1.9017. For firmness, Rp was 0.7879, RMSEP was 1.1205, and RPD was 2.0221. Furthermore, the optimal model was employed to retrieve the distribution of SSC and firmness within Cerasus Humilis fruit. This retrieved information facilitated visual inspection, enabling a more intuitive and comprehensive assessment of SSC and firmness at each pixel level. These findings demonstrated the effectiveness of hyperspectral imaging technology for determining SSC and firmness in Cerasus Humilis fruit. This paves the way for online monitoring of fruit quality, ultimately facilitating timely harvesting.

Quantitative prediction and visualization of matcha color physicochemical indicators using hyperspectral microscope imaging technology

Color physicochemical indicators of matcha are related to sensory quality, and the distributions of color physicochemical indicators can reflect the uniformity of matcha powder. This study aimed to explore the feasibility of using hyperspectral microscope imaging (HMI) technology to predict and visualize matcha color physicochemical indicators. The average spectra (400–998 nm) were extracted from the regions of interest (ROI). Subsequently, competitive adaptive reweighted sampling (CARS), interval random frog (iRF), successive projections algorithm (SPA), and the combination of iRF and SPA (iRF-SPA) were adopted to screen the characteristic spectra variables that were associated with specific color physicochemical indicators. Partial least squares (PLS) regression was applied to develop the calibration models for predicting the color physicochemical indicators. The results showed that the iRF-SPA-PLS models obtained the optimal prediction results, with predictive correlation coefficients (Rp) of 0.9262 for L*, 0.8826 for a*, 0.8583 for b*, 0.8243 for chlorophyll a, 0.7518 for chlorophyll b, and 0.8093 for chlorophyll total. Finally, the distribution maps of matcha color physicochemical indicators were visualized using these optimized models. The results suggested that the HMI technology coupled with chemometrics has enormous potential to predict and visualize the color physicochemical indicators of matcha, which could reflect the uniformity of matcha powder to ensure the stability of matcha quality. The approach presented in this study can also be applied to quality control of other powdery foods.

Quantitative analysis of three ingredients in Salvia miltiorrhiza by near infrared spectroscopy combined with hybrid variable selection strategy

Rosmarinic acid (RA), Tanshinone IIA (Tan IIA), and Salvianolic acid B (Sal B) are crucial compounds found in Salvia miltiorrhiza. Quickly predicting these components can aid in ensuring the quality of S. miltiorrhiza. Spectral preprocessing and variable selection are essential processes in quantitative analysis using near infrared spectroscopy (NIR). A novel hybrid variable selection approach utilizing iVISSA was employed in this study to enhance the quantitative measurement of RA, Tan IIA, and Sal B contents in S. miltiorrhiza. The spectra underwent 108 preprocessing approaches, with the optimal method being determined as orthogonal signal correction (OSC). iVISSA was utilized to identify the intervals (feature bands) that were most pertinent to the target chemical. Various methods such as bootstrapping soft shrinkage (BOSS), competitive adaptive reweighted sampling (CARS), genetic algorithm (GA), variable combination population analysis (VCPA), successive projections algorithm (SPA), iteratively variable subset optimization (IVSO), and iteratively retained informative variables (IRIV) were used to identify significant feature variables. PLSR models were created for comparison using the given variables. The results fully demonstrated that iVISSA-SPA calibration model had the best comprehensive performance for Tan IIA, and iVISSA-BOSS had the best comprehensive performance for RA and Sal B, and correlation coefficients of cross-validation (R2cv), root mean square errors of cross-validation (RMSECV), correlation coefficients of prediction (R2p), and root mean square errors of prediction (RMSEP) were 0.9970, 0.0054, 0.9990 and 0.0033, 0.9992, 0.0016, 0.9961 and 0.0034, 0.9998, 0.0138, 0.9875 and 0.1090, respectively. The results suggest that NIR spectroscopy, along with PLSR and a hybrid variable selection method using iVISSA, can be a valuable tool for quickly quantifying RA, Sal B, and Tan IIA in S. miltiorrhiza.

Detection of Hardening in Mangosteens Using near-Infrared Hyperspectral Imaging

Mangosteens can develop a postharvest physiological disorder, called “hardening”, which affects their marketability and is not detectable using visual inspection. The hardening disorder of mangosteens was determined by firmness value using the texture analyzer. Near-infrared hyperspectral imaging (NIR-HSI) in the region of 935–1720 nm was tested as a possible rapid and non-destructive method to detect this disorder. The spectra from a region of interest of mangosteens were acquired and used for analysis. Calibration models for firmness of a similarly sized group and a mixed-size group were established using partial least squares regression (PLSR) and support vector machine regression (SVMR). Chemometric algorithms were investigated in order to determine the optimal conditions for establishing the models for firmness. The optimum model was obtained when the fruit were graded into similarly sized groups. Using partial least squares regression (PLSR), the correlation coefficient of prediction (Rp) was 0.87 and the root mean square error of prediction (RMSEP) was 6.25 N. The predictive images for firmness of the fruit were created by interpreting predicted firmness visualized as colors in every pixel. From the data, it was concluded that NIR-HSI can potentially be used to visualize hardening of individual mangosteens based on their predictive images.

The effect of marker types and density on genomic prediction and GWAS of key performance traits in tetraploid potato.

Genomic prediction and genome-wide association studies are becoming widely employed in potato key performance trait QTL identifications and to support potato breeding using genomic selection. Elite cultivars are tetraploid and highly heterozygous but also share many common ancestors and generation-spanning inbreeding events, resulting from the clonal propagation of potatoes through seed potatoes. Consequentially, many SNP markers are not in a 1:1 relationship with a single allele variant but shared over several alleles that might exert varying effects on a given trait. The impact of such redundant "diluted" predictors on the statistical models underpinning genome-wide association studies (GWAS) and genomic prediction has scarcely been evaluated despite the potential impact on model accuracy and performance. We evaluated the impact of marker location, marker type, and marker density on the genomic prediction and GWAS of five key performance traits in tetraploid potato (chipping quality, dry matter content, length/width ratio, senescence, and yield). A 762-offspring panel of a diallel cross of 18 elite cultivars was genotyped by sequencing, and markers were annotated according to a reference genome. Genomic prediction models (GBLUP) were trained on four marker subsets [non-synonymous (29,553 SNPs), synonymous (31,229), non-coding (32,388), and a combination], and robustness to marker reduction was investigated. Single-marker regression GWAS was performed for each trait and marker subset. The best cross-validated prediction correlation coefficients of 0.54, 0.75, 0.49, 0.35, and 0.28 were obtained for chipping quality, dry matter content, length/width ratio, senescence, and yield, respectively. The trait prediction abilities were similar across all marker types, with only non-synonymous variants improving yield predictive ability by 16%. Marker reduction response did not depend on marker type but rather on trait. Traits with high predictive abilities, e.g., dry matter content, reached a plateau using fewer markers than traits with intermediate-low correlations, such as yield. The predictions were unbiased across all traits, marker types, and all marker densities >100 SNPs. Our results suggest that using non-synonymous variants does not enhance the performance of genomic prediction of most traits. The major known QTLs were identified by GWAS and were reproducible across exonic and whole-genome variant sets for dry matter content, length/width ratio, and senescence. In contrast, minor QTL detection was marker type dependent.

Research on the upgrade and maintenance method of apple soluble solids content models

AbstractIn this paper, 3 years (2020, 2021, and 2022) of Bingtangxin apples were used to study the upgrade and maintenance method of apple soluble solids content (SSC) model using near infrared (NIR) spectroscopy. Modeling by partial least squares (PLS) and one‐dimensional convolutional neural network (1D‐CNN) algorithm. The “base model” is built with apples in 2020 and then upgrade and maintain it. The upgraded model is used to predict the sample in 2021 and 2022. Three methods were used to upgrade and maintenance the model, which are based on updated data, direct correction‐based method, and similar band‐based method. Among the three upgrade methods, the model maintenance method using updated data had the greatest improvement in prediction correlation coefficients (Rp) in both years, and both obtained good predictions. The use of direct correction resulted in the greatest reduction in the root mean square error of prediction (RMSEP) in both years. However, the Rp of the model is not improved much by using the direct correction method. The model maintenance method using similar bands combined with different modeling methods also gives good prediction results. Finally, after comparison, the model maintenance method of selecting similar bands is preferred. In the case of limited improvement in the effect of using the similar band method, the model is maintained using the method of adding updated data. The investigation of model upgrade and maintenance methods can reduce human and material consumption and make apple SSC models more versatile.Practical applicationsNIR technology is the first choice for online fruit quality inspection, but its inspection process requires constant upgrading and maintenance with models. The quality of apples varies from year to year, and the model built with samples from a single year does not work well in predicting samples from other years, resulting in the need to upgrade and maintain the fruit quality detection model. However, sometimes, although a large amount of experimental material is lost, it still results in a generic calibration model that is too cumbersome and leads to poor prediction results. At this time, finding an effective model upgrade and maintenance method can both reduce the sample consumption and make the model prediction accuracy improve, and also reduce the model complexity and make the maintained model more robust.

Prediction and visualization of moisture content in Tencha drying processes by computer vision and deep learning.

It is important to monitor and control the moisture content throughout the Tencha drying processing procedure so that its quality is ensured. Workers often rely on their senses to perceive the moisture content, leading to relative subjectivity and low reproducibility. Traditional drying methods, which are used for measuring moisture content, are destructive to samples. This research was conducted using computer vision combined with deep learning to detect moisture content during the Tencha drying process. Different color space components of Tencha drying sample images were first extracted by computer vision. The color components were preprocessed using MinMax and Z score. Subsequently, one-dimensional convolutional neural networks (1D-CNN), partial least squares, and backpropagation artificial neural networks models were built and compared. The 1D-CNN model and Z scorepreprocessing achieved superior predictive accuracy, with correlation coefficient of prediction (Rp) = 0.9548 for moisture content. The migration of moisture content during the Tencha drying process was eventually visualized by mapping its spatial and temporal distributions. The results indicated that computer vision combined with 1D-CNN was feasible for moisture prediction during the Tencha drying process. This study provides technical support for the industrial and intelligent production of Tencha. © 2024 Society of Chemical Industry.

Comparative study of Vis/NIR reflectance and transmittance method for on-line detection of strawberry SSC

Strawberry, as a fragile and vulnerable fruit, the realization of automatic sorting is conducive to improve the intelligent level of strawberry industry and improve the ability of product quality management. An on-line soluble solids content (SSC) detection prototype which can protect the strawberry from mechanical damage was researched and developed. The reflectance and transmittance of visible and near infrared (Vis/NIR) spectra were acquired by the prototype respectively, and the performances of the two spectra on the SSC detection performance of strawberry were compared. Four feature selection algorithms like competitive adaptive reweighted sampling (CARS) ware used for reflectance and transmittance spectra to reduce the spectra complexity, improve the strawberry SSC detection accuracy and optimize the running time of the prototype. The comparison showed that the transmittance spectra can reflect the internal SSC information of strawberry better. Then the results of feature variable selection showed that strawberry transmittance spectra combined with CARS algorithm achieved the best result of SSC prediction, and the prediction correlation coefficient (Rp) was 0.928, the root mean square error of prediction (RMSEP) was 0.412 °Brix, and the residual predictive deviation (RPD) value was 2.670. The CARS-PLS model for reflectance spectra also obtained the optimization result in the reflectance group, but its Rp, RMSEP and RPD value was 0.812, 0.587 °Brix and 1.670 respectively, which still did not meet the reliability of application. The results demonstrated that the Vis/NIR transmittance spectra have great application potential in strawberry on-line internal quality detection.

Substrate-Assisted Laser-Induced Breakdown Spectroscopy Combined with Variable Selection and Extreme Learning Machine for Quantitative Determination of Fenthion in Soybean Oil

The quality and safety of edible vegetable oils are closely related to human life and health, meaning it is of great significance to explore the rapid detection methods of pesticide residues in edible vegetable oils. This study explored the applicability potential of substrate-assisted laser-induced breakdown spectroscopy (LIBS) for quantitatively determining fenthion in soybean oils. First, we explored the impact of laser energy, delay time, and average oil film thickness on the spectral signals to identify the best experimental parameters. Afterward, we quantitatively analyzed soybean oil samples using these optimized conditions and developed a full-spectrum extreme learning machine (ELM) model. The model achieved a prediction correlation coefficient (RP2) of 0.8417, a root mean square error of prediction (RMSEP) of 167.2986, and a mean absolute percentage error of prediction (MAPEP) of 26.46%. In order to enhance the prediction performance of the model, a modeling method using the Boruta algorithm combined with the ELM was proposed. The Boruta algorithm was employed to identify the feature variables that exhibit a strong correlation with the fenthion content. These selected variables were utilized as inputs for the ELM model, with the RP2, RMSEP, and MAPEP of Boruta-ELM being 0.9631, 71.4423, and 10.06%, respectively. Then, the genetic algorithm (GA) was used to optimize the parameters of the Boruta-ELM model, with the RP2, RMSEP, and MAPEP of GA-Boruta-ELM being 0.9962, 11.005, and 1.66%, respectively. The findings demonstrate that the GA-Boruta-ELM model exhibits excellent prediction capability and effectively predicts the fenthion contents in soybean oil samples. It will be valuable for the LIBS quantitative detection and analysis of pesticide residues in edible vegetable oils.

Maternal biomarkers in predicting neonatal sepsis after preterm premature rupture of membranes in preterm infants.

This retrospective cohort study aimed to assess the utility of maternal C-reactive protein (CRP) and leukocyte levels in predicting neonatal sepsis after preterm premature rupture of membranes (pPROM). We conducted a retrospective cohort study (2009-2021), encompassing preterm infants born ≤29 + 6 weeks of gestation following pPROM. The primary outcome was early-onset neonatal sepsis within the initial 72 h of life. We analysed data from 706 patients with a median gestational age at pPROM of 25.1 weeks and a median gestational age at birth of 26.4 weeks. Overall survival rate was 86.1%, with 65.7% survival without severe morbidities. These rates were significantly worse in preterm infants with sepsis. Maternal CRP and leukocyte levels correlated significantly with neonatal infection markers and sepsis. However, their predictive values, correlation coefficients, and area under the curve values were generally low. Using maternal CRP ≥2 mg/dL to predict neonatal sepsis yielded a positive predictive value of 18.5%, negative predictive value of 91.5%, AUC of 0.589, 45.5% sensitivity, and 74.5% specificity. Maternal CRP and leukocyte levels were ineffective as a tool for predicting early-onset neonatal sepsis following early pPROM. Consequently, these biomarkers lack the reliability required for clinical decision-making in this context.

Combination of Artificial Neural Networks and Principal Component Analysis for the Simultaneous Quantification of Dyes in Multi-Component Aqueous Mixtures

Dyes are organic compounds capable of transmitting their color to materials, which is why they are widely used, for example, in textile fibers, leather, paper, plastic, and the food industry. In the dying process, measuring the dye’s content is extremely important to evaluate the process efficiency and minimize the dye’s discharge in wastewater, but most of the time, dyes are present in multi-component mixtures; hence, quantification by spectrophotometric methods presents a great challenge because the signal obtained in the measurement overlaps the components in the mixture. In order to overcome this issue, the use of the high-performance liquid chromatography (HPLC) method is recommended; however, it has the disadvantage of being an expensive technique, complex, and requiring excessive sample preparation. In recent years, some direct spectrophotometric methods based on multivariate regression algorithms for the quantification of dyes in bicomponent mixtures have been reported. This study presents a new framework that uses a combined ANN and principal component analysis (PCA) model for the determination of the concentration of three dyes in aqueous mixtures: Tartrazine (TZ), Amaranth Red (AR), and Blue 1 CFC (B1) dyes. The PCA–ANN model was trained and validated with ternary mixture samples of TZ, AR, and B1, and with known different compositions, spectra absorbance samples were measured in a UV-Vis spectrophotometer at wavelengths between 350–700 nm with intervals of 1 nm. The PCA–ANN model showed a mean absolute prediction error and correlation coefficient (r2) of less than 1% and greater than 0.99, respectively. The results demonstrate that the PCA–ANN model is a quick and highly accurate alternative in the simultaneous determination of dyes in ternary aqueous mixtures.

3D and 2D-QSAR Studies on Natural Flavonoids for Nitric Oxide Production Inhibitory Activity

Background: Nitric oxide (NO), an important second messenger molecule, regulates numerous physiological responses, while excessive NO generates negative effects on the circulatory, nervous and immune systems. Recently, some natural flavonoids were reported to possess the capability of inhibiting LPS-induced NO production. To fully understand the nature of their own NO inhibitory activity, it is necessary to address the structural requirements of flavonoids as NO inhibitors. Objective: The objective of this work was to develop efficient QSAR models for predicting the NOinhibitory activity of new flavonoids and improving insights into the critical properties of the chemical structures that were required for the ideal NO production inhibitory activities. Methods: To provide insights into the structural basis of flavonoids as NO inhibitors, 3D quantitative structure-activity relationship (3D-QSAR) and 2D-QSAR models were developed on a dataset of 55 flavonoids using comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram quantitative structure-activity relationship (HQSAR) approaches. method: CoMFA, CoMSIA combining HQSAR methods were employed on a series of flavonoids to generate 3D and 2D-QSAR models. Results: The statistically significant models for CoMFA, CoMSIA and HQSAR resulted in crossvalidated coefficient (q2) values of 0.523, 0.572 and 0.639, non-cross-validated coefficient (r2) values of 0.793, 0.828 and 0.852, respectively. The robustness of these models was further affirmed using a test set of 18 compounds, which resulted in predictive correlation coefficients (r2 pred) of 0.968, 0.954 and 0.906. Furthermore, the models-derived contour maps were appraised for activity trends for the molecules analyzed. result: Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Indices Analysis (CoMSIA) combining hologram quantitative structure-activity relationship (HQSAR) methods were employed on a series of flavonoids to generate 3D and 2D-QSAR models. Result: The obtained models can be used to predict the activities of new flavonoids and identify the key structural features affecting the NO inhibitory activities. Conclusion: The 3D and 2D-QSAR models constructed in this paper were efficient in estimating the NO inhibitory activities of flavonoids and facilitating the design of flavonoid-derived NO production inhibitors. other: none

Quantitative detection of moisture content of corn by olfactory visualization technology

In this study, a novel method for quantitatively detecting the moisture content of corn by olfactory visualization technology is proposed. First of all, an olfactory visualization system was developed to obtain odor information of corn samples with varying moisture contents using sensor arrays. The sensor array was constructed with twelve chemical dyes, which helped assemble the system. Then, the RreliefF algorithm was utilized to sort the characteristic variables of the sensor image by weight, and the analytical model based on different combinations of input features was built using support vector regression (SVR). Moreover, the ability of three optimization algorithms, namely grid search (GS), particle swarm optimization (PSO) and dung beetle optimizer (DBO), was compared to determine their effectiveness in optimizing the parameters of the SVR model. The results reveal that the RreliefF-GS-SVR model demonstrates an enhanced correlation coefficient of prediction (RP), with an increase from 0.97 to 0.98, as well as the root mean square error of prediction (RMSEP), is reduced from 0.66% to 0.53% when compared to the GS-SVR model. Similarly, in comparison to the RreliefF-GS-SVR model and RreliefF-PSO-SVR model, the RreliefF-DBO-SVR model shows better predictive performance, with an increase in RP to 0.99 and a decrease in RMSEP to 0.25%. The comprehensive findings indicate that integrating olfactory visualization technology and multivariate analysis is feasible for conducting quantitative analysis of grain moisture content.

A novel method for determination of peroxide value and acid value of extra-virgin olive oil based on fluorescence internal filtering effect correction

Peroxide value (PV) and acid value (AV) are widely used indicators for evaluating oxidation degree of olive oils. Fluorescence spectroscopy has been extensively studied on the detection of oil oxidation, however, the detection accuracy is limited due to internal filtering effect (IFE). Due to the primary and secondary IFE, at least two wavelengths of absorption information are required. Least squares support vector regression (LSSVR) models for PV and AV were established based on two absorption coefficients (μa) at 375 nm and emission wavelength and one fluorescence intensity at corresponding wavelength. The regression results proved that the model based on 375 and 475 nm could reach the best performance, with the highest correlation coefficient for prediction (rp) of 0.889 and 0.960 for PV and AV respectively. Finally, the explicit formulations for PV and AV were determined by nonlinear least squares fitting, and the rp could reach above 0.94 for two indicators.

Determination of moisture and total protein and phosphorus contents in powdered chicken egg samples using digital images, NIR spectra, data fusion, and multivariate calibration

This work uses digital images, near-infrared (NIR) spectra, data fusion, and multivariate calibration to develop fast, non-laborious, and cheap methods for determining moisture and total protein and phosphorus contents in powdered chicken egg samples. These analyzed samples were obtained after breaking, homogenizing, lyophilizing, and pulverizing whole chicken eggs. Digital images were captured employing a scanner, while NIR spectra were recorded using benchtop and portable spectrometers. The proposed multivariate calibration methods were better in terms of correlation coefficient (r) and ratio performance deviation of prediction (RPD) for predicting total protein content using digital images (r = 0.995 and RPD = 9.55) than those obtained by benchtop and portable NIR spectra. On the other hand, in predicting moisture (r = 0.974 and RPD = 4.35) and total phosphorus content (r = 0.98 and RPD = 4.3), the benchtop NIR produced better results. The analytical performance of data fusion methods was slightly poorer than the best methods using preprocessed NIR spectra or digital images separately. Therefore, these proposed methods proved to be a good alternative tool for destructive chemical analysis, given that powdered chicken egg samples could be analyzed without using chemicals and without generating waste harmful to health and the environment, following the basic principles of Green Chemistry.

A comprehensive “quality-quantity-activity” approach based on portable near-infrared spectrometer and membership function analysis to systematically evaluate spice quality: Cinnamomum cassia as an example

Spices have long been popular worldwide. Besides serving as aromatic and flavorful food and cooking ingredients, many spices exhibit notable bioactivity. Quality evaluation methods are essential for ensuring the quality and flavor of spices. However, existing methods typically focus on the content of particular components or certain aspects of bioactivity. For a systematic evaluation of spice quality, we herein propose a comprehensive “quality-quantity-activity” approach based on portable near-infrared spectrometer and membership function analysis. Cinnamomum cassia was used as a representative example to illustrate this approach. Near-infrared spectroscopy and chemometric methods were combined to predict the geographical origin, cinnamaldehyde content, ash content, antioxidant activity, and integrated membership function value. All the optimal prediction models displayed good predictive ability (correlation coefficient of prediction > 0.9, residual predictive deviation > 2.1). The proposed approach can provide a valuable reference for the rapid and comprehensive quality evaluation of spices.

Modeling of small molecule's affinity to phospholipids using IAM-HPLC and QSRR approach enhanced by similarity-based machine algorithms

Immobilized artificial membrane chromatography (IAM) has been proposed as a more biosimilar alternative to classical lipophilicity measurement. Determination of small molecule's affinity to phospholipids can be supported for predicting their behavior in the human body. Therefore, a better understanding of the molecular interaction mechanism between small xenobiotics and phospholipids can accelerate drug discovery. Here, the quantitative structure-retention relationships (QSRR) approach was integrated with mechanistic descriptors calculated using Chemicalize software to propose an easy-to-interpretation QSRR model. Considering the heterogeneous character of the data set, locally weighted least squares kernel regression belonging to similarity-based machine learning methods have been applied. The results showed that lipophilicity, charge, and maximum projection area determine molecule binding to phospholipids. Full validation of the obtained model based on OECD recommendations has been performed and the applicability domain was defined using the probability-oriented distance-based approach. The high values of predictive squared correlation coefficient (Q2), and small root mean square error of prediction (RMSEP), 0.812 and 6.739, respectively, confirmed that the obtained QSRR model is not well-fitted to the training data but also showed prediction power. Additionally, only 1.5% of molecules from the training set and 2.8% from the validation test are outside the applicability domain, confirming great predictive abilities.

2,4-disubstituted 6-fluoroquinolines as potent antiplasmodial agents: QSAR, homology modeling, molecular docking and ADMET studies

ObjectiveThis work was designed to study 2,4-disubstituted 6-fluoroquinolines as antiplasmodial agents by using in silico techniques, to aid in the design of novel analogs with high potency against malaria and high inhibition of Plasmodium falciparum translation elongation factor 2 (PfeEF2), a novel drug target. MethodsQuantitative structure-activity relationships (QSAR) of 2,4-disubstituted 6-fluoroquinolines were studied with the genetic function approximation technique in Material Studio software. The 3D structure of PfeEF2 was modeled in the SWISS-MODEL workspace through homology modeling. A molecular docking study of the modeled PfeEF2 and 2,4-disubstituted 6-fluoroquinolines was conducted with Autodock Vina in Pyrx software. Furthermore, the in silico pharmacokinetic properties of selected compounds were investigated. ResultsA robust, reliable and predictive QSAR model was developed that related the chemical structures of 2,4-disubstituted 6-fluoroquinolines to their antiplasmodium activities. The model had an internal squared correlation coefficient R2 of 0.921, adjusted squared correlation coefficient R2adj of 0.878, leave-one-out cross-validation coefficient Q2cv of 0.801 and predictive squared correlation coefficient R2pred of 0.901. The antiplasmodium activity of 6-fluoroquinolines was found to depend on the n5Ring, GGI9, TDB7u, TDB8u and RDF75i physicochemical properties: n5Ring, TDB8u and RDF75i were positively associated, whereas GGI9 and TDB7u were negatively associated, with the antiplasmodium activity of the compounds. Stable complexes formed between the compounds and modeled PfeEF2, with binding affinity ranging from −8.200 to −10.700 kcal/mol. Compounds 5, 11, 16, 22 and 24 had better binding affinities than quinoline-4-carboxamide (DDD107498), as well as good pharmacokinetic properties, and therefore may be better inhibitors of this novel target. ConclusionQSAR and docking studies provided insight into designing novel 2,4-disubstituted 6-fluoroquinolines with high antiplasmodial activity and good structural properties for inhibiting a novel antimalarial drug target.

3D QSAR study on substituted 1, 2, 4 triazole derivatives as anticancer agents by kNN MFA approach

Background and objectivesResearchers have recently focused on the biological and synthetic effects of 1, 2, and 4-triazole fused heterocyclic molecules because they have tremendous medicinalvalue. The objective of the present study was to carry out the 3D QSAR evaluation on the substituted 1,2, and 4 triazole derivatives for anticancer potential using k-Nearest Neighbor-Molecular Field Analysis (kNN-MFA) method. MethodsUsing the molecular design suite, a three-dimensional quantitative structure–activity relationship (3D-QSAR) analysis was undertaken on a series of 4-amino-5-(pyridin3yl)-4H-1, 2, and 4-triazole-3-thiol anticancer drugs (Vlife MDS). This study used a genetic algorithm and a manual selection approach on 20 substituted 1, 2, and 4-triazole derivatives. Based on the genetic algorithm (GA), the 3D-QSAR model was generated. Statistical significance and predictive capacity were evaluated using internal and external validation. ResultsThe most significant model has a correlation coefficient of 0.9334 (squared correlation coefficient r2 = 0.8713), showing that biological activity and descriptors have a strong relationship. The model exhibited internal predictivity of 74.45 percent (q2 = 0.2129), external predictivity of 81.09 percent (pred r2 = 0.8417), and the smallest error term for the predictive correlation coefficient (pred r2se = 0.1255). The model revealed steric (S 1047––0.0780––0.0451S 927) and electrostatic (E 1002) data points that contribute remarkably to anticancer activity. A molecular field study demonstrates a link between the structural features of substituted triazole derivatives and their activities. ConclusionThe good-to-moderate anticancer potential of compounds confirms the significant pharmacological role of 1,2,4-triazole derivatives. These results could lead to the identification of potential chemical compounds with optimal anticancer activity and minimal side effects.