scholarly journals Discrimination and Determination of Extractive Content of Ebony (Diospyros celebica Bakh.) from Celebes Island by Near-Infrared Spectroscopy

Forests ◽  
2020 ◽  
Vol 12 (1) ◽  
pp. 6
Author(s):  
Lina Karlinasari ◽  
Noviyanti Noviyanti ◽  
Y. Aris Purwanto ◽  
Muhammad Majiidu ◽  
Fifi G. Dwiyanti ◽  
...  
Keyword(s):  
Near Infrared ◽  
Water Solubility ◽  
Principal Component ◽  
Partial Least Square ◽  
Hot Water ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Extractive Content ◽  
Endemic Plant ◽  
Wood Meal

Ebony (Diospyros celebica Bakh.) is an endemic plant on Celebes (Sulawesi) island. Extractive compounds within ebony wood cause it to have durability, strength, and beautiful patterns. In this study, we used near-infrared (NIR) spectroscopy to discriminate between ebony wood samples, based on their origins at different growth sites on Celebes island, and to develop quantitative models to predict the extractive content of ebony wood. A total of 45 wood meal samples from 11 sites located in West, Central, and South Celebes were collected in this study. NIR spectral data were acquired from hot water and ethanol–benzene soluble extracts from ebony wood in this study. The extractive content of the ebony was 10.408% and 10.774% based on hot water solubility and treatment with ethanol–benzene solvent, respectively. Multivariate analysis based on principal component analysis–discriminant analysis revealed that ebony wood from West Celebes differed from most of the wood from South Celebes; however, it was only slightly different from ebony wood from Central Celebes based on NIR spectra data. These findings were in line with the extractive contents obtained. Partial least square regression models based on wood meal spectra could potentially be used to estimate the hot water and ethanol–benzene extractive contents from ebony wood.

scholarly journals Prediction of Soil Texture Distributions by using PLSR and Reflectance Spectroscopy

2019 ◽  
Vol 8 (3) ◽  
pp. 7876-7881
Keyword(s):  
Statistical Analysis ◽  
Soil Texture ◽  
Near Infrared ◽  
Diffuse Reflectance Spectroscopy ◽  
Principal Component ◽  
Reflectance Spectroscopy ◽  
Soil Samples ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression

The texture of soil i.e. Sand, Silt and Clay are the most important physical properties of soil for agricultural management. In the agricultural practices to increase the productivity of soil, moisture-holding capacity, aeration and to support the agronomic decisions the knowledge of soil texture is an essential task. For this purpose, the present research gives better results and fast acquisition of soil information with the use of Visible and Near Infrared (Vis- NIR) Diffuse Reflectance Spectroscopy. A total of 30 soil samples from two different locations from Aurangabad, Maharashtra, India were collected and analyzed for soil texture. To detect the soil texture the Vis-NIR DRS has shown levels of accurate results compared to the traditional laboratory method with less time, cost and effort. To measure the reflectance of soil the ASD FieldSpec4 Spectroradiometer (350-2500nm) was used. By the observation of captured spectra by using Spectroradiometer it showed that on the basis of different textural classes the soil samples could be spectrally separable. For database collection and pre-processing, we have used RS3 and ViewSpec Pro software respectively. The statistical analysis by using the combination of Principal Component Analysis (PCA) and Partial Least Square Regression method gives accurate results. To determine the texture of soil sample thirteen features were calculated. The main goal of this research was to determine the soil texture by using statistical methods and to test the performance of VNIR-SWIR reflectance spectroscopy by using the ASD FieldSpec4 Spectroradiometer for estimation of the texture of the soil. The results showed that R2 = 0.99 gives maximum accuracy for clay content and R2 = 0.988 for silt content and R2 = 0.989 for sand. The Root Mean Square Values (RMSE) for clay, silt, and sand are 0.02392, 0.02399 and 0.02289 respectively. With the use of reflectance spectroscopy and statistical analysis by using regression models we can determine the soil properties accurately in very less time.

scholarly journals Rapid Identification and Visualization of Jowl Meat Adulteration in Pork Using Hyperspectral Imaging

Foods ◽  
2020 ◽  
Vol 9 (2) ◽  
pp. 154 ◽  
Author(s):  
Hongzhe Jiang ◽  
Fengna Cheng ◽  
Minghong Shi
Keyword(s):  
Hyperspectral Imaging ◽  
Near Infrared ◽  
Limit Of Detection ◽  
Principal Component ◽  
Rapid Identification ◽  
Performance Comparison ◽  
Correlation Spectroscopy ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression

Minced pork jowl meat, also called the sticking-piece, is commonly used to be adulterated in minced pork, which influences the overall product quality and safety. In this study, hyperspectral imaging (HSI) methodology was proposed to identify and visualize this kind of meat adulteration. A total of 176 hyperspectral images were acquired from adulterated meat samples in the range of 0%–100% (w/w) at 10% increments using a visible and near-infrared (400–1000 nm) HSI system in reflectance mode. Mean spectra were extracted from the regions of interests (ROIs) and represented each sample accordingly. The performance comparison of established partial least square regression (PLSR) models showed that spectra pretreated by standard normal variate (SNV) performed best with Rp2 = 0.9549 and residual predictive deviation (RPD) = 4.54. Furthermore, functional wavelengths related to adulteration identification were individually selected using methods of principal component (PC) loadings, two-dimensional correlation spectroscopy (2D-COS), and regression coefficients (RC). After that, the multispectral RC-PLSR model exhibited the most satisfactory results in prediction set that Rp2 was 0.9063, RPD was 2.30, and the limit of detection (LOD) was 6.50%. Spatial distribution was visualized based on the preferred model, and adulteration levels were clearly discernible. Lastly, the visualization was further verified that prediction results well matched the known distribution in samples. Overall, HSI was tested to be a promising methodology for detecting and visualizing minced jowl meat in pork.

scholarly journals Characterization of green, roasted beans, and ground coffee using near infrared spectroscopy: A comparison of two devices

2019 ◽  
Vol 27 (1) ◽  
pp. 93-104 ◽  
Author(s):  
Alessio Tugnolo ◽  
Roberto Beghi ◽  
Valentina Giovenzana ◽  
Riccardo Guidetti
Keyword(s):  
Real Time ◽  
Near Infrared ◽  
Principal Component ◽  
Quality Parameters ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Process Measurement ◽  
Tap Density ◽  
Ground Coffee

The aim of this work was to compare two near infrared spectrometers (960–1650 nm) to assess coffee matrices for real-time characterization during processing. A benchtop spectrophotometer built for process measurement, equipped with a rotating acquisition system suitable for in-line analyses (device 1), and a portable spectrophotometer for at-line analyses (device 2) were tested. The experimentation was conducted on green, roasted bean, and ground coffee, relating to three coffee blends, employing samples collected at different steps from the process. A total of 399 (247 green, 76 roasted, and 76 ground coffee samples) and 229 (142 green, 43 roasted and 44 ground coffee samples) samples were analyzed using device 1 and device 2, respectively. Principal component analysis was applied to the spectra of the coffee samples to evaluate the feasibility of real-time characterization for each matrix type, during the different steps of the process. Partial least square regression analysis was applied to develop calibrations to predict moisture content, tap density, and powder granulometry on ground coffee and to estimate moisture on roasted bean with a view of real-time measurements. The Passing and Bablok regression method and Bland–Altman analysis were performed to compare results obtained from the tested devices. Considering the models built on different datasets were based on different blends, quality parameters, and matrices, the results obtained from partial least square models, in cross-validation, gave R2 values between 0.21 and 0.98 and between 0.18 and 0.84 for devices 1 and 2, respectively. However, considering the comparison of model results derived from the two devices, no significant differences are noticeable for the most part of the dataset analyzed. Hence, based on the strategy to be undertaken by coffee industry operators, a future real-scale application could be envisaged directly in-line using device 1 or at-line using device 2.

scholarly journals A Novel Validated Injectable Colistimethate Sodium Analysis Combining Advanced Chemometrics and Design of Experiments

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1546
Author(s):  
Ioanna Dagla ◽  
Anthony Tsarbopoulos ◽  
Evagelos Gikas
Keyword(s):  
Design Of Experiments ◽  
High Performance ◽  
Similarity Index ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Distance Measures ◽  
Linear Regression Models ◽  
Colistimethate Sodium

Colistimethate sodium (CMS) is widely administrated for the treatment of life-threatening infections caused by multidrug-resistant Gram-negative bacteria. Until now, the quality control of CMS formulations has been based on microbiological assays. Herein, an ultra-high-performance liquid chromatography coupled to ultraviolet detector methodology was developed for the quantitation of CMS in injectable formulations. The design of experiments was performed for the optimization of the chromatographic parameters. The chromatographic separation was achieved using a Waters Acquity BEH C8 column employing gradient elution with a mobile phase consisting of (A) 0.001 M aq. ammonium formate and (B) methanol/acetonitrile 79/21 (v/v). CMS compounds were detected at 214 nm. In all, 23 univariate linear-regression models were constructed to measure CMS compounds separately, and one partial least-square regression (PLSr) model constructed to assess the total CMS amount in formulations. The method was validated over the range 100–220 μg mL−1. The developed methodology was employed to analyze several batches of CMS injectable formulations that were also compared against a reference batch employing a Principal Component Analysis, similarity and distance measures, heatmaps and the structural similarity index. The methodology was based on freely available software in order to be readily available for the pharmaceutical industry.

scholarly journals Histamine Control in Raw and Processed Tuna: A Rapid Tool Based on NIR Spectroscopy

Foods ◽  
2021 ◽  
Vol 10 (4) ◽  
pp. 885
Author(s):  
Sergio Ghidini ◽  
Luca Maria Chiesa ◽  
Sara Panseri ◽  
Maria Olga Varrà ◽  
Adriana Ianieri ◽  
...  
Keyword(s):  
Root Mean Square ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Coefficient Of Determination ◽  
Mean Square ◽  
Tuna Fish ◽  
Mean Square Errors

The present study was designed to investigate whether near infrared (NIR) spectroscopy with minimal sample processing could be a suitable technique to rapidly measure histamine levels in raw and processed tuna fish. Calibration models based on orthogonal partial least square regression (OPLSR) were built to predict histamine in the range 10–1000 mg kg−1 using the 1000–2500 nm NIR spectra of artificially-contaminated fish. The two models were then validated using a new set of naturally contaminated samples in which histamine content was determined by conventional high-performance liquid chromatography (HPLC) analysis. As for calibration results, coefficient of determination (r2) > 0.98, root mean square of estimation (RMSEE) ≤ 5 mg kg−1 and root mean square of cross-validation (RMSECV) ≤ 6 mg kg−1 were achieved. Both models were optimal also in the validation stage, showing r2 values > 0.97, root mean square errors of prediction (RMSEP) ≤ 10 mg kg−1 and relative range error (RER) ≥ 25, with better results showed by the model for processed fish. The promising results achieved suggest NIR spectroscopy as an implemental analytical solution in fish industries and markets to effectively determine histamine amounts.

scholarly journals The inflammatory profile of cerebrospinal fluid, plasma, and saliva from patients with severe neuropathic pain and healthy controls-a pilot study

2021 ◽  
Vol 22 (1) ◽  
Author(s):  
Mika Jönsson ◽  
Björn Gerdle ◽  
Bijar Ghafouri ◽  
Emmanuel Bäckryd
Keyword(s):  
Cerebrospinal Fluid ◽  
Neuropathic Pain ◽  
Pain Intensity ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Therapeutic Interventions ◽  
Healthy Controls ◽  
Inflammatory Profile

Abstract Background Neuropathic pain (NeuP) is a complex, debilitating condition of the somatosensory system, where dysregulation between pro- and anti-inflammatory cytokines and chemokines are believed to play a pivotal role. As of date, there is no ubiquitously accepted diagnostic test for NeuP and current therapeutic interventions are lacking in efficacy. The aim of this study was to investigate the ability of three biofluids - saliva, plasma, and cerebrospinal fluid (CSF), to discriminate an inflammatory profile at a central, systemic, and peripheral level in NeuP patients compared to healthy controls. Methods The concentrations of 71 cytokines, chemokines and growth factors in saliva, plasma, and CSF samples from 13 patients with peripheral NeuP and 13 healthy controls were analyzed using a multiplex-immunoassay based on an electrochemiluminescent detection method. The NeuP patients were recruited from a clinical trial of intrathecal bolus injection of ziconotide (ClinicalTrials.gov identifier NCT01373983). Multivariate data analysis (principal component analysis and orthogonal partial least square regression) was used to identify proteins significant for group discrimination and protein correlation to pain intensity. Proteins with variable influence of projection (VIP) value higher than 1 (combined with the jack-knifed confidence intervals in the coefficients plot not including zero) were considered significant. Results We found 17 cytokines/chemokines that were significantly up- or down-regulated in NeuP patients compared to healthy controls. Of these 17 proteins, 8 were from saliva, 7 from plasma, and 2 from CSF samples. The correlation analysis showed that the most important proteins that correlated to pain intensity were found in plasma (VIP > 1). Conclusions Investigation of the inflammatory profile of NeuP showed that most of the significant proteins for group separation were found in the less invasive biofluids of saliva and plasma. Within the NeuP patient group it was also seen that proteins in plasma had the highest correlation to pain intensity. These preliminary results indicate a potential for further biomarker research in the more easily accessible biofluids of saliva and plasma for chronic peripheral neuropathic pain where a combination of YKL-40 and MIP-1α in saliva might be of special interest for future studies that also include other non-neuropathic pain states.

scholarly journals A fast and low-cost approach to quality control of alcohol-based hand sanitizer using portable near infrared spectrometer and chemometrics

2021 ◽  
pp. 096703352098731
Author(s):  
Adenilton C da Silva ◽  
Lívia PD Ribeiro ◽  
Ruth MB Vidal ◽  
Wladiana O Matos ◽  
Gisele S Lopes
Keyword(s):  
Quality Control ◽  
Discriminant Analysis ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Chemical Components ◽  
Linear Discriminant ◽  
Hand Sanitizer

The use of alcohol-based hand sanitizers is recommended as one of several strategies to minimize contamination and spread of the COVID-19 disease. Current reports suggest that the virucidal potential of ethanol occurs at concentrations close to 70%. Traditional methods of verifying the ethanol concentration in such products invite potential errors due to the viscosity of chemical components or may be prohibitively expensive to undertake in large demand. Near infrared (NIR) spectroscopy and chemometrics have already been used for the determination of ethanol in other matrices and present an alternative fast and reliable approach to quality control of alcohol-based hand sanitizers. In this study, a portable NIR spectrometer combined with classification chemometric tools, i.e., partial least square discriminant analysis (PLS–DA) and linear discriminant analysis with successive algorithm projection (SPA–LDA) were used to construct models to identify conforming and non-conforming commercial and laboratory synthesized hand sanitizer samples. Principal component analysis (PCA) was applied in an exploratory data study. Three principal components accounted for 99% of data variance and demonstrate clustering of conforming and non-conforming samples. The PLS–DA and SPA–LDA classification models presented 77 and 100% of accuracy in cross/internal validation respectively and 100% of accuracy in the classification of test samples. A total of 43% commercial samples evaluated using the PLS–DA and SPA–LDA presented ethanol content non-conforming for hand sanitizer gel. These results indicate that use of NIR spectroscopy and chemometrics is a promising strategy, yielding a method that is fast, portable, and reliable for discrimination of alcohol-based hand sanitizers with respect to conforming and non-conforming ethanol concentrations.

Identification and Quantification of Metamizole in Traditional Herbal Medicines using Spectroscopy FTIR-ATR combined with Chemometrics

2021 ◽  
pp. 4413-4419
Author(s):  
Dharmastuti Cahya Fatmarahmi ◽  
Ratna Asmah Susidarti ◽  
Respati Tri Swasono ◽  
Abdul Rohman
Keyword(s):  
Discriminant Analysis ◽  
Herbal Medicine ◽  
Ftir Spectroscopy ◽  
Herbal Medicines ◽  
Principal Component ◽  
Attenuated Total Reflection ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Precision Data

The study aims to develop an effective, efficient, and reliable method using Fourier Transform Infrared (FTIR) spectroscopy with Attenuated Total Reflection (ATR) combined with chemometric for identifying the synthetic drug in Indonesian herbal medicine known as Jamu. Jamu powders, Metamizole, and the binary mixture of Jamu and Metamizole were measured using FTIR-ATR at the mid-infrared region (4000-650 cm-1). The obtained spectra profiles were further analyzed by Principal Component Analysis, Partial Least Square Regression, Principal Component Regression, and Discriminant Analysis. Jamu Pegel Linu (JPL), Jamu Encok (JE), Jamu Sakit Pinggang (JSP), Metamizole (M), and adulterated Jamu by Metamizole were discriminated well on PCA score plot. PLSR and PCR showed the accuracy and precision data to quantify JPL, JE, and JSP, and each adulterated by M with R2 value > 0,995 and low value of RMSEC and RMSEP. Discriminant Analysis (DA) was successfully grouping Jamu and Metamizole without any misclassification. A combination of FTIR spectroscopy and chemometrics offered useful tools for detecting Metamizole in traditional herbal medicine.

Physicochemical, Interaction & Topological Descriptors vs. hMAO-A Inhibition of Aplysinopsin Analogs: A Boulevard to the Discovery of Semi-Synthetic Anti-Depression Agents

2021 ◽  
Vol 22 ◽  
Author(s):  
Rajeev K. Singla ◽  
Ghulam Md Ashraf ◽  
Magdah Ganash ◽  
Varadaraj Bhat G ◽  
Bairong Shen
Keyword(s):  
Model Development ◽  
Principal Component ◽  
Partial Least Square ◽  
Least Square ◽  
Partial Least Square Regression ◽  
Topological Descriptors ◽  
Good Prediction ◽  
Physicochemical Interaction ◽  
Human Beings ◽  
2D Qsar

Background: Neurological disorder, depression is the globally 4th leading cause of chronic disabilities in human beings. Objective: This study aimed to model a 2D-QSAR equation that can facilitate the researchers to design better aplysinopsin analogs with potent hMAO-A inhibition. Methods: Aplysinopsin analogs dataset were subjected to ADME assessment for drug-likeness suitability using StarDrop software before modeled equation. 2D-QSAR equations were generated using VLife MDS 4.6. Dataset was segregated into training and test set using different methodologies, followed by variable selection. Model development was done using principal component regression, partial least square regression, and multiple regression. Results: The dataset has successfully qualified the drug-likeness criteria in ADME simulation, with more than 90% of molecules cleared the ideal conditions including intrinsic solubility, hydrophobicity, CYP3A4 2C9pKi, hERG pIC50, etc. 112 models were developed using multiparametric consideration of methodologies. The best six models were discussed with their extent of significance and prediction capabilities. ALP97 was emerged out as the most significant model out of all, with ~83% of the variance in the training set, the internal predictive ability of ~74% while having the external predictive capability of ~79%. Conclusion: ADME assessment suggested that aplysinopsin analogs are worth investigating. Interaction among the descriptors in a way of summation or multiplication products, are quite influential and yielding significant 2D-QSAR models with good prediction efficiency. This model can be used for the design of a more potent hMAO-A inhibitor having an aplysinopsin scaffold, which can then contribute to the treatment of depression and other neurological disorders.

Sign in / Sign up

Export Citation Format

Share Document