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

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.

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Near-Infrared Spectroscopy for Discrimination of Charcoal from Eucalyptus and Native Cerrado Species—Contribution to a Database for Forestry Supervision

Forest Science ◽

10.1093/forsci/fxab015 ◽

2021 ◽

Author(s):

Silvana Nisgoski ◽

Thaís A P Gonçalves ◽

Júlia Sonsin-Oliveira ◽

Adriano W Ballarin ◽

Graciela I B Muñiz

Keyword(s):

Infrared Spectroscopy ◽

Discriminant Analysis ◽

Near Infrared Spectroscopy ◽

Near Infrared ◽

New Technologies ◽

Partial Least Square ◽

Least Square ◽

Partial Least Square Regression ◽

Eucalyptus Species ◽

Linear Discriminant

Abstract The illegal charcoal trade is an internationally well-known forest crime. In Brazil, government agents try to control it using the document of forest origin (DOF). To confirm a load’s legality, the agents must compare it with the declared content of the DOF. However, to identify charcoal is difficult even for specialists in wood anatomy. Hence, new technologies would facilitate the agents’ work. Near-infrared spectroscopy (NIR) provides a rapid and precise response to differentiate carbonized species. Considering the rich Brazilian flora, NIR studies are still underdeveloped. Our work aimed to differentiate charcoals of seven eucalypts and 10 Cerrado species based on NIR analysis and to add information to a charcoal database. Data were collected with a spectrophotometer in reflectance mode. Partial least square regression with discriminant analysis (PLS-DA) and a linear discriminant analysis (LDA) was applied to confirm the performance and potential of NIR spectra to distinguish native Cerrado species from eucalyptus species. Wavenumbers from 4,000 to 6,000 cm−1 and transversal surface presented the best results. NIR had the potential to distinguish eucalypt charcoals from Cerrado species and in comparison to reference samples. NIR is a potential tool for forestry supervision to guarantee the sustainability of the charcoal supply in Brazil and countries with similar conditions. Study Implications It is a challenge to protect the Cerrado biome against deforestation for charcoal production. The application of new technologies such as near-infrared spectroscopy (NIR) for charcoal identification might improve the work of government agents. In this article, we studied the spectra of Cerrado and eucalypt species. Our results present good separation between the analyzed groups. The main goal is to develop a reliable NIR database that would be useful in the practical work of agents. The database will be available for all control agencies, and future training will be done for a rapid initial evaluation in the field.

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Prediction of macro- and microelements content in Croatian common bean landraces (Phaseolus vulgaris L.) by NIR spectroscopy

Poljoprivreda ◽

10.18047/poljo.25.1.7 ◽

2019 ◽

Vol 25 (1) ◽

pp. 48-55

Author(s):

Marina Vranić ◽

Marko Petek ◽

Krešimir Bošnjak ◽

Boris Lazarević ◽

Klaudija Carović Stanko

Keyword(s):

Phaseolus Vulgaris ◽

Common Bean ◽

Near Infrared ◽

Model Development ◽

Nir Spectroscopy ◽

Principal Component ◽

Partial Least Square ◽

Least Square ◽

Potassium Oxide ◽

Phaseolus Vulgaris L

In this study, near-infrared spectroscopy (NIRS) was used to predict the contents of essential macro- and microelements in common bean (Phaseolus vulgaris L.) accessions of most widespread Croatian landraces. Total of 175 samples were used for the model development by modified partial least square (MPLS), principal component regression (PCR) and partial least square (PLS) techniques. Based on the coefﬁcients of determination (R2), standard error of calibration (SEC) and error of prediction (SEP) the models developed were (i) nearly applicable for nitrogen (N) (0.89, 0.12 and 0.45 respectively), (ii) poor for iron (Fe), cinc (Zn), potassium oxide (K2O) and potassium (K), (iii) usable for phosphorus pentoxide (P2O5), phosphorus (P), phytic acid (PA) and manganese (Mn). The MPLS regression statistics suggested the most accurate models developed comparing with PLS and PCR. It was concluded that a wider set of common bean samples needs to be used for macro- and microelements prediction by NIRS.

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Rapid Assessment of Exercise State through Athlete’s Urine Using Temperature-Dependent NIRS Technology

Journal of Analytical Methods in Chemistry ◽

10.1155/2020/8828213 ◽

2020 ◽

Vol 2020 ◽

pp. 1-7

Author(s):

Lihe Ding ◽

Lei-ming Yuan ◽

Yiye Sun ◽

Xia Zhang ◽

Jianpeng Li ◽

...

Keyword(s):

Physical Function ◽

Near Infrared ◽

Rapid Assessment ◽

Nir Spectroscopy ◽

Principal Component ◽

Partial Least Square ◽

Nutritional Supplementation ◽

Least Square ◽

Basketball Player ◽

Temperature Dependent

Athletes usually take nutritional supplements and perform the specialized training to improve the performance of sport. A quick assessment of their athletic status will help to understand the current physical function of athletes’ status and the effect of nutritional supplementation. Human urine, as one of the most important body indicators, is composed of many metabolites, which can provide effective monitoring information for physical conditions. In this study, temperature-dependent near-infrared spectroscopy (NIRS) technology was used to collect the spectra of athlete’s urine for evaluating the feasibility of rapidly detecting the exercise state of the basketball player. To obtain the detection results accurately, several chemometrics methods including principal component analysis (PCA), variables selection method of variable importance in projection (VIP), continuous 1D wavelet transform (CWT), and partial least square-discriminant analysis (PLS-DA) were employed to develop a classifier to distinguish the physical status of athletes. The optimal classifying results were obtained by wavelet-PLS-DA classifier, whose average precision, sensitivity, and specificity are all above 0.95, and the overall accuracy of all samples is 0.97. These results demonstrate that temperature-dependent NIRS can be used to rapidly assess the physical function of athlete’s status and the effect of nutritional supplementation is feasible. It can be believed that temperature-dependent NIR spectroscopy will obtain applications more widely in the future.

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Near-Infrared Spectroscopy as a Diagnostic Tool for Distinguishing between Normal and Malignant Colorectal Tissues

BioMed Research International ◽

10.1155/2015/472197 ◽

2015 ◽

Vol 2015 ◽

pp. 1-7 ◽

Cited By ~ 2

Author(s):

Hui Chen ◽

Zan Lin ◽

Lin Mo ◽

Tong Wu ◽

Chao Tan

Keyword(s):

Discriminant Analysis ◽

Near Infrared ◽

Nir Spectroscopy ◽

Principal Component ◽

Projection Algorithm ◽

Diagnostic Model ◽

Full Spectrum ◽

Analytical Strategy ◽

Linear Discriminant ◽

Parsimonious Model

Cancer diagnosis is one of the most important tasks of biomedical research and has become the main objective of medical investigations. The present paper proposed an analytical strategy for distinguishing between normal and malignant colorectal tissues by combining the use of near-infrared (NIR) spectroscopy with chemometrics. The successive projection algorithm-linear discriminant analysis (SPA-LDA) was used to seek a reduced subset of variables/wavenumbers and build a diagnostic model of LDA. For comparison, the partial least squares-discriminant analysis (PLS-DA) based on full-spectrum classification was also used as the reference. Principal component analysis (PCA) was used for a preliminary analysis. A total of 186 spectra from 20 patients with partial colorectal resection were collected and divided into three subsets for training, optimizing, and testing the model. The results showed that, compared to PLS-DA, SPA-LDA provided more parsimonious model using only three wavenumbers/variables (4065, 4173, and 5758 cm−1) to achieve the sensitivity of 84.6%, 92.3%, and 92.3% for the training, validation, and test sets, respectively, and the specificity of 100% for each subset. It indicated that the combination of NIR spectroscopy and SPA-LDA algorithm can serve as a potential tool for distinguishing between normal and malignant colorectal tissues.

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Moving-window bis-correlation coefficients method for visible and near-infrared spectral discriminant analysis with applications

Journal of Innovative Optical Health Sciences ◽

10.1142/s1793545818500050 ◽

2018 ◽

Vol 11 (02) ◽

pp. 1850005 ◽

Cited By ~ 2

Author(s):

Lijun Yao ◽

Weiqun Xu ◽

Tao Pan ◽

Jiemei Chen

Keyword(s):

Discriminant Analysis ◽

Near Infrared ◽

Large Population ◽

Correlation Coefficients ◽

Nir Spectroscopy ◽

Principal Component ◽

Moving Window ◽

Linear Discriminant ◽

Transgenic Sugarcane ◽

Polynomial Formula

The moving-window bis-correlation coefficients (MW-BiCC) was proposed and employed for the discriminant analysis of transgenic sugarcane leaves and [Formula: see text]-thalassemia with visible and near-infrared (Vis–NIR) spectroscopy. The well-performed moving-window principal component analysis linear discriminant analysis (MW-PCA–LDA) was also conducted for comparison. A total of 306 transgenic (positive) and 150 nontransgenic (negative) leave samples of sugarcane were collected and divided to calibration, prediction, and validation. The diffuse reflection spectra were corrected using Savitzky–Golay (SG) smoothing with first-order derivative ([Formula: see text]), third-degree polynomial ([Formula: see text]) and 25 smoothing points ([Formula: see text]). The selected waveband was 736–1054[Formula: see text]nm with MW-BiCC, and the positive and negative validation recognition rates ([Formula: see text]_REC[Formula: see text], [Formula: see text]_REC[Formula: see text] were 100%, 98.0%, which achieved the same effect as MW-PCA–LDA. Another example, the 93 [Formula: see text]-thalassemia (positive) and 148 nonthalassemia (negative) of human hemolytic samples were collected. The transmission spectra were corrected using SG smoothing with [Formula: see text], [Formula: see text] and [Formula: see text]. Using MW-BiCC, many best wavebands were selected (e.g., 1116–1146, 1794–1848 and 2284–2342[Formula: see text]nm). The [Formula: see text]_REC[Formula: see text] and [Formula: see text]_REC[Formula: see text] were both 100%, which achieved the same effect as MW-PCA–LDA. Importantly, the BiCC only required calculating correlation coefficients between the spectrum of prediction sample and the average spectra of two types of calibration samples. Thus, BiCC was very simple in algorithm, and expected to obtain more applications. The results first confirmed the feasibility of distinguishing [Formula: see text]-thalassemia and normal control samples by NIR spectroscopy, and provided a promising simple tool for large population thalassemia screening.

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The Use of Visible and near Infrared Spectroscopy to Classify the Floral Origin of Honey Samples Produced in Uruguay

Journal of Near Infrared Spectroscopy ◽

10.1255/jnirs.458 ◽

2005 ◽

Vol 13 (2) ◽

pp. 63-68 ◽

Cited By ~ 26

Author(s):

E. Corbella ◽

D. Cozzolino

Keyword(s):

Principal Component Analysis ◽

Infrared Spectroscopy ◽

Discriminant Analysis ◽

Sample Preparation ◽

Near Infrared Spectroscopy ◽

Near Infrared ◽

Nir Spectroscopy ◽

Principal Component ◽

Classification Models ◽

Linear Discriminant

This study reports the use of visible (vis) and near infrared (NIR) spectroscopy as a tool to classify honey samples from Uruguay, according to their floral origin. Classification models were developed using principal component analysis, discriminant partial least squares (DPLS) regression and linear discriminant analysis (LDA). Honey samples ( n = 50) from two floral origins, namely Eucalyptus spp. and pasture, were split randomly into even calibration ( n = 25) and validation sets ( n = 25). Both LDA and DPLS models correctly classified, on average, more than 75% of the honey samples belonging to pasture and more than 85% of the honey samples belonging to Eucalyptus spp. These results showed that vis-NIR might be a suitable and alternative method that can easily be implemented by both the industry and retailers to classify samples according their floral origin. Vis-NIR analysis requires little sample preparation and is rapid. However, the relatively limited number of samples involved in the present work led us to be cautious in terms of extrapolating the results of this work to other floral types.

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Potencial Use of Near Infrared Spectroscopy (NIRS) to Categorise Chorizo Sausages from Iberian Pigs According to Several Quality Standards

Applied Sciences ◽

10.3390/app112311379 ◽

2021 ◽

Vol 11 (23) ◽

pp. 11379

Author(s):

Alberto Ortiz ◽

Lucía León ◽

Rebeca Contador ◽

David Tejerina

Keyword(s):

Infrared Spectroscopy ◽

Discriminant Analysis ◽

Near Infrared Spectroscopy ◽

Near Infrared ◽

External Validation ◽

Partial Least Square ◽

Least Square ◽

Raw Material ◽

Linear Discriminant ◽

Discriminant Ability

The ability of Near Infrared Spectroscopy (NIRS) to classify pre-sliced Iberian chorizo modified atmosphere packaged (MAP) according to the animal material used in their production (Black, Red, White) in their production in accordance with the official trade categories (which includes the handling system and the different inter-racial crossbreeds) without opening the package was assayed. Furthermore, various spectra pre-treatments and supervised classification chemometric tools; Partial least square-discriminant analysis (PLS-DA), soft independent modelling of class analogies (SIMCA) and linear discriminant analysis (LDA), were assessed. The highest sensitivity values in both calibration and external validation were achieved with SIMCA followed by PLS-DA approaches, while LDA had more provided values among sensitivity and specificity and between the different commercial categories in both sample sets, thus yielding the highest discriminant ability. These results could be a resource to support the traceability and authentication control of individual pre-sliced MAP Iberian chorizo according to the commercial category of the raw material in a non-destructive way.

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Non-Destructive Quality Measurement for Three Varieties of Tomato Using VIS/NIR Spectroscopy

Sustainability ◽

10.3390/su131910747 ◽

2021 ◽

Vol 13 (19) ◽

pp. 10747

Author(s):

Khadija Najjar ◽

Nawaf Abu-Khalaf

Keyword(s):

Near Infrared ◽

Quality Measurement ◽

Nir Spectroscopy ◽

Principal Component ◽

Titratable Acidity ◽

Quality Parameters ◽

Partial Least Square ◽

Least Square ◽

Soluble Solids ◽

Non Destructive

The non-destructive visible/near-infrared (VIS/NIR) spectroscopy is a promising technique in determining the quality of agricultural commodities. Therefore, this study aimed to examine the ability of VIS/NIR spectroscopy (550–1100 nm) to distinguish between three different varieties of tomato (i.e., Ekram, Harver and Izmer), as well as to predict the quality parameters of tomato, such as soluble solids content (SSC), titratable acidity (TA), taste (SSC/TA) and firmness. Ninety intact samples from three tomato varieties were used. These samples were examined using VIS/NIR spectroscopy and quality parameters were also measured using traditional methods. Principal component analysis (PCA) and partial least square (PLS) were carried out. The results of PCA showed the ability of VIS/NIR spectroscopy to distinguish between the three varieties, where two PCs explained about 99% of the total variance in both calibration and validation sets. Moreover, PLS showed the possibility of modelling quality parameters. The correlation coefficient (R2) and the ratio of performance deviation (RPD) for all quality parameters (except for firmness) were found to be higher than 0.85 and 2.5, respectively. Thus, these results indicate that the VIS/NIR spectroscopy can be used to discriminate between different varieties of tomato and predict their quality parameters.

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

Foods ◽

10.3390/foods10040885 ◽

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.

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

Research Journal of Pharmacy and Technology ◽

10.52711/0974-360x.2021.00766 ◽

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.

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