Editorial

5 pages, 668 KiB

Open AccessEditorial

Advances in Near-Infrared Spectroscopy and Related Computational Methods

by Krzysztof B. Beć and Christian W. Huck

Molecules 2019, 24(23), 4370; https://doi.org/10.3390/molecules24234370 - 29 Nov 2019

Cited by 10 | Viewed by 2793

Over the last few decades, near-infrared (NIR) spectroscopy has distinguished itself as one of the most rapidly advancing spectroscopic techniques [...] Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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Research

Jump to: Editorial, Review

16 pages, 9840 KiB

Open AccessArticle

Extended Perfusion Parameter Estimation from Hyperspectral Imaging Data for Bedside Diagnostic in Medicine

by Jörg Marotz, Axel Kulcke, Frank Siemers, Diogo Cruz, Ahmed Aljowder, Dominik Promny, Georg Daeschlein and Thomas Wild

Molecules 2019, 24(22), 4164; https://doi.org/10.3390/molecules24224164 - 17 Nov 2019

Cited by 23 | Viewed by 2574

Abstract

Background: Hyperspectral Imaging (HSI) has a strong potential to be established as a new contact-free measuring method in medicine. Hyperspectral cameras and data processing have to fulfill requirements concerning practicability and validity to be integrated in clinical routine processes. Methods: Calculating physiological parameters [...] Read more.

Background: Hyperspectral Imaging (HSI) has a strong potential to be established as a new contact-free measuring method in medicine. Hyperspectral cameras and data processing have to fulfill requirements concerning practicability and validity to be integrated in clinical routine processes. Methods: Calculating physiological parameters which are of significant clinical value from recorded remission spectra is a complex challenge. We present a data processing method for HSI remission spectra based on a five-layer model of perfused tissue that generates perfusion parameters for every layer and presents them as depth profiles. The modeling of the radiation transport and the solution of the inverse problem are based on familiar approximations, but use partially heuristic methods for efficiency and to fulfill practical clinical requirements. Results: The parameter determination process is consistent, as the measured spectrum is practically completely reproducible by the modeling sequence; in other words, the whole spectral information is transformed into model parameters which are easily accessible for physiological interpretation. The method is flexible enough to be applicable on a wide spectrum of skin and wounds. Examples of advanced procedures utilizing extended perfusion representation in clinical application areas (flap control, burn diagnosis) are presented. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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17 pages, 5125 KiB

Open AccessFeature PaperArticle

Comparison of Multivariate Regression Models Based on Water- and Carbohydrate-Related Spectral Regions in the Near-Infrared for Aqueous Solutions of Glucose

by Anel Beganović, Vanessa Moll and Christian W. Huck

Molecules 2019, 24(20), 3696; https://doi.org/10.3390/molecules24203696 - 15 Oct 2019

Cited by 15 | Viewed by 3037

Abstract

The predictive power of the two major water bands centered at 6900 cm

^{- 1}

and 5200 cm

^{- 1}

in the near-infrared (NIR) region was compared to carbohydrate-related spectral areas located in the first overtone (around 6000 cm

^{- 1}

) and [...] Read more.

The predictive power of the two major water bands centered at 6900 cm

^{- 1}

and 5200 cm

^{- 1}

in the near-infrared (NIR) region was compared to carbohydrate-related spectral areas located in the first overtone (around 6000 cm

^{- 1}

) and combination (around 4500 cm

^{- 1}

) region using glucose in aqueous solutions as a model substance. For the purpose of optimal coverage of stronger as well as weaker absorbing NIR regions, cells with three different declared optical pathlengths were employed. The sample set consisted of multiple separately prepared batches in the range of 50–200 mmol/L. Moreover, the samples were divided into a calibration set for the construction of the partial least squares regression (PLS-R) models and a test set for the validation process with independent samples. The first overtone and combination region showed relative prediction errors between 0.4–1.6% with only one PLS-R factor required. On the other hand, the errors for the water bands were found between 1.6–8.3% and up to three PLS-R factors required. The best PLS-R models resulted from the cell with 1 mm optical pathlength. In general, the results suggested that the carbohydrate-related regions in the first overtone and combination region should be preferred over the regions of the two dominant water bands. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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14 pages, 2491 KiB

Open AccessFeature PaperArticle

Counterfeit and Substandard Test of the Antimalarial Tablet Riamet^® by Means of Raman Hyperspectral Multicomponent Analysis

by Timea Frosch, Elisabeth Wyrwich, Di Yan, Christian Domes, Robert Domes, Juergen Popp and Torsten Frosch

Molecules 2019, 24(18), 3229; https://doi.org/10.3390/molecules24183229 - 05 Sep 2019

Cited by 24 | Viewed by 3420

Abstract

The fight against counterfeit pharmaceuticals is a global issue of utmost importance, as failed medication results in millions of deaths every year. Particularly affected are antimalarial tablets. A very important issue is the identification of substandard tablets that do not contain the nominal [...] Read more.

The fight against counterfeit pharmaceuticals is a global issue of utmost importance, as failed medication results in millions of deaths every year. Particularly affected are antimalarial tablets. A very important issue is the identification of substandard tablets that do not contain the nominal amounts of the active pharmaceutical ingredient (API), and the differentiation between genuine products and products without any active ingredient or with a false active ingredient. This work presents a novel approach based on fiber-array based Raman hyperspectral imaging to qualify and quantify the antimalarial APIs lumefantrine and artemether directly and non-invasively in a tablet in a time-efficient way. The investigations were carried out with the antimalarial tablet Riamet^® and self-made model tablets, which were used as examples of counterfeits and substandard. Partial least-squares regression modeling and density functional theory calculations were carried out for quantification of lumefantrine and artemether and for spectral band assignment. The most prominent differentiating vibrational signatures of the APIs were presented. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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12 pages, 1342 KiB

Open AccessArticle

Osteopathic Manipulation Treatment Improves Cerebro–splanchnic Oximetry in Late Preterm Infants

by Benedetta Marinelli, Francesca Pluchinotta, Vincenzo Cozzolino, Gina Barlafante, Maria Chiara Strozzi, Eleonora Marinelli, Simone Franchini and Diego Gazzolo

Molecules 2019, 24(18), 3221; https://doi.org/10.3390/molecules24183221 - 04 Sep 2019

Cited by 1 | Viewed by 6617

Abstract

Background: To evaluate the effectiveness/side-effects of osteopathic manipulation treatment (OMT) performed on the 7th post-natal day, on cerebro–splanchnic oximetry, tissue activation and hemodynamic redistribution in late preterm (LP) infants by using near infrared spectroscopy (NIRS). Methods: Observational pretest-test study consisting in [...] Read more.

Background: To evaluate the effectiveness/side-effects of osteopathic manipulation treatment (OMT) performed on the 7th post-natal day, on cerebro–splanchnic oximetry, tissue activation and hemodynamic redistribution in late preterm (LP) infants by using near infrared spectroscopy (NIRS). Methods: Observational pretest-test study consisting in a cohort of 18 LPs who received OMT on the 7th post-natal day. NIRS monitoring was performed at three different time-points: 30 min before (T0), (30 min during (T1) and 30 min after OMT (T2). We evaluated the effects of OMT on the following NIRS parameters: cerebral (c), splanchnic (s) regional oximetry (rSO2), cerebro–splanchnic fractional tissue oxygen extraction (FTOE) and hemodynamic redistribution (CSOR). Results: crSO2 and cFTOE significantly (P < 0.001) improved at T0-T2; srSO2 significantly (P < 0.001) decreased and sFTOE increased at T0-T1. Furthermore, srSO2 and sFTOE significantly improved at T1-T2. Finally, CSOR significantly (P < 0.05) increased at T0-T2. Conclusions: The present data show that OMT enhances cerebro–splanchnic oximetry, tissue activation and hemodynamic redistribution in the absence of any adverse clinical or laboratory pattern. The results indicate the usefulness of further randomized studies in wider populations comparing the effectiveness of OMT with standard rehabilitation programs. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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15 pages, 1730 KiB

Open AccessArticle

On-The-Go VIS + SW − NIR Spectroscopy as a Reliable Monitoring Tool for Grape Composition within the Vineyard

by Juan Fernández-Novales, Javier Tardáguila, Salvador Gutiérrez and María Paz Diago

Molecules 2019, 24(15), 2795; https://doi.org/10.3390/molecules24152795 - 31 Jul 2019

Cited by 22 | Viewed by 3647

Abstract

Visible-Short Wave Near Infrared (VIS + SW − NIR) spectroscopy is a real alternative to break down the next barrier in precision viticulture allowing a reliable monitoring of grape composition within the vineyard to facilitate the decision-making process dealing with grape quality sorting [...] Read more.

Visible-Short Wave Near Infrared (VIS + SW − NIR) spectroscopy is a real alternative to break down the next barrier in precision viticulture allowing a reliable monitoring of grape composition within the vineyard to facilitate the decision-making process dealing with grape quality sorting and harvest scheduling, for example. On-the-go spectral measurements of grape clusters were acquired in the field using a VIS + SW − NIR spectrometer, operating in the 570–990 nm spectral range, from a motorized platform moving at 5 km/h. Spectral measurements were acquired along four dates during grape ripening in 2017 on the east side of the canopy, which had been partially defoliated at cluster closure. Over the whole measuring season, a total of 144 experimental blocks were monitored, sampled and their fruit analyzed for total soluble solids (TSS), anthocyanin and total polyphenols concentrations using standard, wet chemistry reference methods. Partial Least Squares (PLS) regression was used as the algorithm for training the grape composition parameters’ prediction models. The best cross-validation and external validation (prediction) models yielded determination coefficients of cross-validation (R²_cv) and prediction (R²_P) of 0.92 and 0.95 for TSS, R²_cv = 0.75, and R²_p = 0.79 for anthocyanins, and R²_cv = 0.42 and R²_p = 0.43 for total polyphenols. The vineyard variability maps generated for the different dates using this technology illustrate the capability to monitor the spatiotemporal dynamics and distribution of total soluble solids, anthocyanins and total polyphenols along grape ripening in a commercial vineyard. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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17 pages, 31568 KiB

Open AccessArticle

Data Fusion of Fourier Transform Mid-Infrared (MIR) and Near-Infrared (NIR) Spectroscopies to Identify Geographical Origin of Wild Paris polyphylla var. yunnanensis

by Yi-Fei Pei, Zhi-Tian Zuo, Qing-Zhi Zhang and Yuan-Zhong Wang

Molecules 2019, 24(14), 2559; https://doi.org/10.3390/molecules24142559 - 13 Jul 2019

Cited by 45 | Viewed by 3489

Abstract

Origin traceability is important for controlling the effect of Chinese medicinal materials and Chinese patent medicines. Paris polyphylla var. yunnanensis is widely distributed and well-known all over the world. In our study, two spectroscopic techniques (Fourier transform mid-infrared (FT-MIR) and near-infrared (NIR)) were [...] Read more.

Origin traceability is important for controlling the effect of Chinese medicinal materials and Chinese patent medicines. Paris polyphylla var. yunnanensis is widely distributed and well-known all over the world. In our study, two spectroscopic techniques (Fourier transform mid-infrared (FT-MIR) and near-infrared (NIR)) were applied for the geographical origin traceability of 196 wild P. yunnanensis samples combined with low-, mid-, and high-level data fusion strategies. Partial least squares discriminant analysis (PLS-DA) and random forest (RF) were used to establish classification models. Feature variables extraction (principal component analysis—PCA) and important variables selection models (recursive feature elimination and Boruta) were applied for geographical origin traceability, while the classification ability of models with the former model is better than with the latter. FT-MIR spectra are considered to contribute more than NIR spectra. Besides, the result of high-level data fusion based on principal components (PCs) feature variables extraction is satisfactory with an accuracy of 100%. Hence, data fusion of FT-MIR and NIR signals can effectively identify the geographical origin of wild P. yunnanensis. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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10 pages, 1700 KiB

Open AccessArticle

At-Line Monitoring of the Extraction Process of Rosmarini Folium via Wet Chemical Assays, UHPLC Analysis, and Newly Developed Near-Infrared Spectroscopic Analysis Methods

by Stefanie Delueg, Christian G. Kirchler, Florian Meischl, Yukihiro Ozaki, Michael A. Popp, Günther K. Bonn and Christian W. Huck

Molecules 2019, 24(13), 2480; https://doi.org/10.3390/molecules24132480 - 06 Jul 2019

Cited by 5 | Viewed by 3505

Abstract

The present study demonstrates the applicability of at-line monitoring of the extraction process of Rosmarinus officinalis L. leaves (Rosmarini folium) and the development of near-infrared (NIR) spectroscopic analysis methods. Therefore, whole dried Rosmarini folium samples were extracted by maceration with 70% (v [...] Read more.

The present study demonstrates the applicability of at-line monitoring of the extraction process of Rosmarinus officinalis L. leaves (Rosmarini folium) and the development of near-infrared (NIR) spectroscopic analysis methods. Therefore, whole dried Rosmarini folium samples were extracted by maceration with 70% (v/v) ethanol. For the experimental design three different specimen-taking plans were chosen. At first, monitoring was carried out using three common analytical methods: (a) total hydroxycinnamic derivatives according to the European Pharmacopoeia, (b) total phenolic content according to Folin–Ciocalteu, and (c) rosmarinic acid content measured by UHPLC-UV analysis. Precision validation of the wet chemical assays revealed a repeatability of (a) 0.12% relative standard deviation (RSD), (b) 1.1% RSD, and (c) 0.28% RSD, as well as an intermediate precision of (a) 4.1% RSD, (b) 1.3% RSD, and (c) 0.55% RSD. The collected extracts were analyzed with a NIR spectrometer using a temperature-controlled liquid attachment. Samples were measured in transmission mode with an optical path length of 1 mm. The combination of the recorded spectra and the previously obtained analytical reference values in conjunction with multivariate data analysis enabled the successful establishment of partial least squares regression (PLSR) models. Coefficients of determination (R²) were: (a) 0.94, (b) 0.96, and (c) 0.93 (obtained by test-set validation). Since Pearson correlation analysis revealed that the reference analyses correlated with each other just one of the PSLR models is required. Therefore, it is suggested that PLSR model (b) be used for monitoring the extraction process of Rosmarini folium. The application of NIR spectroscopy provides a fast and non-invasive alternative analysis method, which can subsequently be implemented for on- or in-line process control. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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10 pages, 1486 KiB

Open AccessArticle

Detection of the BRAF V600E Mutation in Colorectal Cancer by NIR Spectroscopy in Conjunction with Counter Propagation Artificial Neural Network

by Xue Zhang, Yang Yang, Yalan Wang and Qi Fan

Molecules 2019, 24(12), 2238; https://doi.org/10.3390/molecules24122238 - 15 Jun 2019

Cited by 19 | Viewed by 2962

Abstract

This paper proposes a sensitive, sample preparation-free, rapid, and low-cost method for the detection of the B-rapidly accelerated fibrosarcoma (BRAF) gene mutation involving a substitution of valine to glutamic acid at codon 600 (V600E) in colorectal cancer (CRC) by near-infrared (NIR) spectroscopy in [...] Read more.

This paper proposes a sensitive, sample preparation-free, rapid, and low-cost method for the detection of the B-rapidly accelerated fibrosarcoma (BRAF) gene mutation involving a substitution of valine to glutamic acid at codon 600 (V600E) in colorectal cancer (CRC) by near-infrared (NIR) spectroscopy in conjunction with counter propagation artificial neural network (CP-ANN). The NIR spectral data from 104 paraffin-embedded CRC tissue samples consisting of an equal number of the BRAF V600E mutant and wild-type ones calibrated and validated the CP-ANN model. As a result, the CP-ANN model had the classification accuracy of calibration (CAC) 98.0%, cross-validation (CACV) 95.0% and validation (CAV) 94.4%. When used to detect the BRAF V600E mutation in CRC, the model showed a diagnostic sensitivity of 100.0%, a diagnostic specificity of 87.5%, and a diagnostic accuracy of 93.8%. Moreover, this method was proven to distinguish the BRAF V600E mutant from the wild type based on intrinsic differences by using a total of 312 CRC tissue samples paraffin-embedded, deparaffinized, and stained. The novel method can be used for the auxiliary diagnosis of the BRAF V600E mutation in CRC. This work can expand the application of NIR spectroscopy in the auxiliary diagnosis of gene mutation in human cancer. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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14 pages, 2318 KiB

Open AccessArticle

Rapid and Nondestructive Measurement of Rice Seed Vitality of Different Years Using Near-Infrared Hyperspectral Imaging

by Xiantao He, Xuping Feng, Dawei Sun, Fei Liu, Yidan Bao and Yong He

Molecules 2019, 24(12), 2227; https://doi.org/10.3390/molecules24122227 - 14 Jun 2019

Cited by 61 | Viewed by 5022

Abstract

Seed vitality is one of the primary determinants of high yield that directly affects the performance of seedling emergence and plant growth. However, seed vitality may be lost during storage because of unfavorable conditions, such as high moisture content and temperatures. It is [...] Read more.

Seed vitality is one of the primary determinants of high yield that directly affects the performance of seedling emergence and plant growth. However, seed vitality may be lost during storage because of unfavorable conditions, such as high moisture content and temperatures. It is therefore vital for seed companies as well as farmers to test and determine seed vitality to avoid losses of any kind before sowing. In this study, near-infrared hyperspectral imaging (NIR-HSI) combined with multiple data preprocessing methods and classification models was applied to identify the vitality of rice seeds. A total of 2400 seeds of three different years: 2015, 2016 and 2017, were evaluated. The experimental results show that the NIR-HSI technique has great potential for identifying vitality and vigor of rice seeds. When detecting the seed vitality of the three different years, the extreme learning machine model with Savitzky–Golay preprocessing could achieve a high classification accuracy of 93.67% by spectral data from only eight wavebands (992, 1012, 1119, 1167, 1305, 1402, 1629 and 1649 nm), which could be developed for a fast and cost-effective seed-sorting system for industrial online application. When identifying non-viable seeds from viable seeds of different years, the least squares support vector machine model coupled with raw data and selected wavelengths of 968, 988, 1204, 1301, 1409, 1463, 1629, 1646 and 1659 nm achieved better classification performance (94.38% accuracy), and could be adopted as an optimal combination to identify non-viable seeds from viable seeds. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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23 pages, 2400 KiB

Open AccessFeature PaperArticle

Spectra–Structure Correlations in Isotopomers of Ethanol (CX₃CX₂OX; X = H, D): Combined Near-Infrared and Anharmonic Computational Study

by Krzysztof B. Beć, Justyna Grabska, Christian W. Huck and Mirosław A. Czarnecki

Molecules 2019, 24(11), 2189; https://doi.org/10.3390/molecules24112189 - 11 Jun 2019

Cited by 16 | Viewed by 3230

Abstract

The effect of isotopic substitution on near-infrared (NIR) spectra has not been studied in detail. With an exception of few major bands, it is difficult to follow the spectral changes due to complexity of NIR spectra. Recent progress in anharmonic quantum mechanical calculations [...] Read more.

The effect of isotopic substitution on near-infrared (NIR) spectra has not been studied in detail. With an exception of few major bands, it is difficult to follow the spectral changes due to complexity of NIR spectra. Recent progress in anharmonic quantum mechanical calculations allows for accurate reconstruction of NIR spectra. Taking this opportunity, we carried out a systematic study of NIR spectra of six isotopomers of ethanol (CX₃CX₂OX; X = H, D). Besides, we calculated the theoretical spectra of two other isotopomers (CH₃CD₂OD and CD₃CH₂OD) for which the experimental spectra are not available. The anharmonic calculations were based on generalized vibrational second-order perturbation theory (GVPT2) at DFT and MP2 levels with several basis sets. We compared the accuracy and efficiency of various computational methods. It appears that the best results were obtained with B2PLYP-GD3BJ/def2-TZVP//CPCM approach. Our simulations included the first and second overtones, as well as binary and ternary combinations bands. This way, we reliably reproduced even minor bands in the spectra of diluted samples (0.1 M in CCl₄). On this basis, the effect of isotopic substitution on NIR spectra of ethanol was accurately reproduced and comprehensively explained. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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10 pages, 1042 KiB

Open AccessArticle

Determination of Adulteration Content in Extra Virgin Olive Oil Using FT-NIR Spectroscopy Combined with the BOSS–PLS Algorithm

by Hui Jiang and Quansheng Chen

Molecules 2019, 24(11), 2134; https://doi.org/10.3390/molecules24112134 - 06 Jun 2019

Cited by 43 | Viewed by 3704

Abstract

This work applied the FT-NIR spectroscopy technique with the aid of chemometrics algorithms to determine the adulteration content of extra virgin olive oil (EVOO). Informative spectral wavenumbers were obtained by the use of a novel variable selection algorithm of bootstrapping soft shrinkage (BOSS) [...] Read more.

This work applied the FT-NIR spectroscopy technique with the aid of chemometrics algorithms to determine the adulteration content of extra virgin olive oil (EVOO). Informative spectral wavenumbers were obtained by the use of a novel variable selection algorithm of bootstrapping soft shrinkage (BOSS) during partial least-squares (PLS) modeling. Then, a PLS model was finally constructed using the best variable subset obtained by the BOSS algorithm to quantitative determine doping concentrations in EVOO. The results showed that the optimal variable subset including 15 wavenumbers was selected by the BOSS algorithm in the full-spectrum region according to the first local lowest value of the root-mean-square error of cross validation (RMSECV), which was 1.4487 % v/v. Compared with the optimal models of full-spectrum PLS, competitive adaptive reweighted sampling PLS (CARS–PLS), Monte Carlo uninformative variable elimination PLS (MCUVE–PLS), and iteratively retaining informative variables PLS (IRIV–PLS), the BOSS–PLS model achieved better results, with the coefficient of determination (R²) of prediction being 0.9922, and the root-mean-square error of prediction (RMSEP) being 1.4889 % v/v in the prediction process. The results obtained indicated that the FT-NIR spectroscopy technique has the potential to perform a rapid quantitative analysis of the adulteration content of EVOO, and the BOSS algorithm showed its superiority in informative wavenumbers selection. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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11 pages, 4478 KiB

Open AccessArticle

Rapid Determination of Nutritional Parameters of Pasta/Sauce Blends by Handheld Near-Infrared Spectroscopy

by Marina D. G. Neves, Ronei J. Poppi and Heinz W. Siesler

Molecules 2019, 24(11), 2029; https://doi.org/10.3390/molecules24112029 - 28 May 2019

Cited by 14 | Viewed by 3659

Abstract

Nowadays, near infrared (NIR) spectroscopy has experienced a rapid progress in miniaturization (instruments < 100 g are presently available), and the price for handheld systems has reached the < $500 level for high lot sizes. Thus, the stage is set for NIR spectroscopy [...] Read more.

Nowadays, near infrared (NIR) spectroscopy has experienced a rapid progress in miniaturization (instruments < 100 g are presently available), and the price for handheld systems has reached the < $500 level for high lot sizes. Thus, the stage is set for NIR spectroscopy to become the technique of choice for food and beverage testing, not only in industry but also as a consumer application. However, contrary to the (in our opinion) exaggerated claims of some direct-to-consumer companies regarding the performance of their “food scanners” with “cloud evaluation of big data”, the present publication will demonstrate realistic analytical data derived from the development of partial least squares (PLS) calibration models for six different nutritional parameters (energy, protein, fat, carbohydrates, sugar, and fiber) based on the NIR spectra of a broad range of different pasta/sauce blends recorded with a handheld instrument. The prediction performance of the PLS calibration models for the individual parameters was double-checked by cross-validation (CV) and test-set validation. The results obtained suggest that in the near future consumers will be able to predict the nutritional parameters of their meals by using handheld NIR spectroscopy under every-day life conditions. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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19 pages, 2272 KiB

Open AccessArticle

Investigation of Direct Model Transferability Using Miniature Near-Infrared Spectrometers

by Lan Sun, Chang Hsiung and Valton Smith

Molecules 2019, 24(10), 1997; https://doi.org/10.3390/molecules24101997 - 24 May 2019

Cited by 11 | Viewed by 2911

Abstract

Recent developments in compact near infrared (NIR) instruments, including both handheld and process instruments, have enabled easy and affordable deployment of multiple instruments for various field and online or inline applications. However, historically, instrument-to-instrument variations could prohibit success when applying calibration models developed [...] Read more.

Recent developments in compact near infrared (NIR) instruments, including both handheld and process instruments, have enabled easy and affordable deployment of multiple instruments for various field and online or inline applications. However, historically, instrument-to-instrument variations could prohibit success when applying calibration models developed on one instrument to additional instruments. Despite the usefulness of calibration transfer techniques, they are difficult to apply when a large number of instruments and/or a large number of classes are involved. Direct model transferability was investigated in this study using miniature near-infrared (MicroNIR™) spectrometers for both classification and quantification problems. For polymer classification, high cross-unit prediction success rates were achieved with both conventional chemometric algorithms and machine learning algorithms. For active pharmaceutical ingredient quantification, low cross-unit prediction errors were achieved with the most commonly used partial least squares (PLS) regression method. This direct model transferability is enabled by the robust design of the MicroNIR™ hardware and will make deployment of multiple spectrometers for various applications more manageable. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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19 pages, 6737 KiB

Open AccessArticle

Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards

by Yuhui Zhao, Ziheng Zhao, Peng Shan, Silong Peng, Jinlong Yu and Shuli Gao

Molecules 2019, 24(9), 1802; https://doi.org/10.3390/molecules24091802 - 09 May 2019

Cited by 15 | Viewed by 3767

Abstract

Calibration transfer is an important field for near-infrared (NIR) spectroscopy in practical applications. However, most transfer methods are constructed with standard samples, which are expensive and difficult to obtain. Taking this problem into account, this paper proposes a calibration transfer method based on [...] Read more.

Calibration transfer is an important field for near-infrared (NIR) spectroscopy in practical applications. However, most transfer methods are constructed with standard samples, which are expensive and difficult to obtain. Taking this problem into account, this paper proposes a calibration transfer method based on affine invariance without transfer standards (CTAI). Our method can be utilized to adjust the difference between two instruments by affine transformation. CTAI firstly establishes a partial least squares (PLS) model of the master instrument to obtain score matrices and predicted values of the two instruments, and then the regression coefficients between each of the score vectors and predicted values are computed for the master instrument and the slave instrument, respectively. Next, angles and biases are calculated between the regression coefficients of the master instrument and the corresponding regression coefficients of the slave instrument, respectively. Finally, by introducing affine transformation, new samples are predicted based on the obtained angles and biases. A comparative study between CTAI and the other five methods was conducted, and the performances of these algorithms were tested with two NIR spectral datasets. The obtained experimental results show clearly that, in general CTAI is more robust and can also achieve the best Root Mean Square Error of test sets (RMSEPs). In addition, the results of statistical difference with the Wilcoxon signed rank test show that CTAI is generally better than the others, and at least statistically the same. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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14 pages, 3057 KiB

Open AccessFeature PaperArticle

Detecting Zn(II) Ions in Live Cells with Near-Infrared Fluorescent Probes

by Mingxi Fang, Shuai Xia, Jianheng Bi, Travis P. Wigstrom, Loredana Valenzano, Jianbo Wang, Marina Tanasova, Rudy L. Luck and Haiying Liu

Molecules 2019, 24(8), 1592; https://doi.org/10.3390/molecules24081592 - 22 Apr 2019

Cited by 24 | Viewed by 4347

Abstract

Two near-infrared fluorescent probes (A and B) containing hemicyanine structures appended to dipicolylamine (DPA), and a dipicolylamine derivative where one pyridine was substituted with pyrazine, respectively, were synthesized and tested for the identification of Zn(II) ions in live cells. In both [...] Read more.

Two near-infrared fluorescent probes (A and B) containing hemicyanine structures appended to dipicolylamine (DPA), and a dipicolylamine derivative where one pyridine was substituted with pyrazine, respectively, were synthesized and tested for the identification of Zn(II) ions in live cells. In both probes, an acetyl group is attached to the phenolic oxygen atom of the hemicyanine platform to decrease the probe fluorescence background. Probe A displays sensitive fluorescence responses and binds preferentially to Zn(II) ions over other metal ions such as Cd²⁺ ions with a low detection limit of 0.45 nM. In contrast, the emission spectra of probe B is not significantly affected if Zn(II) ions are added. Probe A possesses excellent membrane permeability and low cytotoxicity, allowing for sensitive imaging of both exogenously supplemented Zn(II) ions in live cells, and endogenously releases Zn(II) ions in cells after treatment of 2,2-dithiodipyridine. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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12 pages, 3763 KiB

Open AccessArticle

Discrimination of Trichosanthis Fructus from Different Geographical Origins Using Near Infrared Spectroscopy Coupled with Chemometric Techniques

by Liang Xu, Wen Sun, Cui Wu, Yucui Ma and Zhimao Chao

Molecules 2019, 24(8), 1550; https://doi.org/10.3390/molecules24081550 - 19 Apr 2019

Cited by 20 | Viewed by 3158

Abstract

Near infrared (NIR) spectroscopy with chemometric techniques was applied to discriminate the geographical origins of crude drugs (i.e., dried ripe fruits of Trichosanthes kirilowii) and prepared slices of Trichosanthis Fructus in this work. The crude drug samples (120 batches) from four growing [...] Read more.

Near infrared (NIR) spectroscopy with chemometric techniques was applied to discriminate the geographical origins of crude drugs (i.e., dried ripe fruits of Trichosanthes kirilowii) and prepared slices of Trichosanthis Fructus in this work. The crude drug samples (120 batches) from four growing regions (i.e., Shandong, Shanxi, Hebei, and Henan Provinces) were collected, dried, and used and the prepared slice samples (30 batches) were purchased from different drug stores. The raw NIR spectra were acquired and preprocessed with multiplicative scatter correction (MSC). Principal component analysis (PCA) was used to extract relevant information from the spectral data and gave visible cluster trends. Four different classification models, namely K-nearest neighbor (KNN), soft independent modeling of class analogy (SIMCA), partial least squares-discriminant analysis (PLS-DA), and support vector machine-discriminant analysis (SVM-DA), were constructed and their performances were compared. The corresponding classification model parameters were optimized by cross-validation (CV). Among the four classification models, SVM-DA model was superior over the other models with a classification accuracy up to 100% for both the calibration set and the prediction set. The optimal SVM-DA model was achieved when C =100, γ = 0.00316, and the number of principal components (PCs) = 6. While PLS-DA model had the classification accuracy of 95% for the calibration set and 98% for the prediction set. The KNN model had a classification accuracy of 92% for the calibration set and 94% for prediction set. The non-linear classification method was superior to the linear ones. Generally, the results demonstrated that the crude drugs from different geographical origins and the crude drugs and prepared slices of Trichosanthis Fructus could be distinguished by NIR spectroscopy coupled with SVM-DA model rapidly, nondestructively, and reliably. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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18 pages, 1981 KiB

Open AccessArticle

Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study

by Justyna Grabska, Krzysztof B. Beć, Christian G. Kirchler, Yukihiro Ozaki and Christian W. Huck

Molecules 2019, 24(7), 1402; https://doi.org/10.3390/molecules24071402 - 10 Apr 2019

Cited by 31 | Viewed by 4724

Abstract

Melamine (IUPAC: 1,3,5-Triazine-2,4,6-triamine) attracts high attention in analytical vibrational spectroscopy due to its misuse as a food adulterant. Vibrational spectroscopy [infrared (IR) and Raman and near-infrared (NIR) spectroscopy] is a major quality control tool in the detection and quantification of melamine content. The [...] Read more.

Melamine (IUPAC: 1,3,5-Triazine-2,4,6-triamine) attracts high attention in analytical vibrational spectroscopy due to its misuse as a food adulterant. Vibrational spectroscopy [infrared (IR) and Raman and near-infrared (NIR) spectroscopy] is a major quality control tool in the detection and quantification of melamine content. The physical background for the measured spectra is not interpreted in analytical spectroscopy using chemometrics. In contrast, quantum mechanical calculations are capable of providing deep and independent insights therein. So far, the NIR region of crystalline melamine has not been studied by quantum mechanical calculations, while the investigations of its IR spectra have remained limited. In the present work, we employed fully anharmonic calculation of the NIR spectrum of melamine based on finite models, and also performed IR spectral simulation by using an infinite crystal model—periodic in three dimensions. This yielded detailed and unambiguous NIR band assignments and revised the previously known IR band assignments. We found that the out-of-plane fundamental transitions, which are essential in the IR region, are markedly more sensitive to out-of-plane inter-molecular interactions of melamine than NIR transitions. Proper description of the chemical surrounding of the molecule of melamine is more important than the anharmonicity of its vibrations. In contrast, the NIR bands mostly arise from in-plane vibrations, and remain surprisingly insensitive to the chemical environment. These findings explain previous observations that were reported in IR and NIR analytical studies of melamine. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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18 pages, 5024 KiB

Open AccessArticle

PLS Subspace-Based Calibration Transfer for Near-Infrared Spectroscopy Quantitative Analysis

by Yuhui Zhao, Jinlong Yu, Peng Shan, Ziheng Zhao, Xueying Jiang and Shuli Gao

Molecules 2019, 24(7), 1289; https://doi.org/10.3390/molecules24071289 - 02 Apr 2019

Cited by 15 | Viewed by 3121

Abstract

In order to enable the calibration model to be effectively transferred among multiple instruments and correct the differences between the spectra measured by different instruments, a new feature transfer model based on partial least squares regression (PLS) subspace (PLSCT) is proposed in this [...] Read more.

In order to enable the calibration model to be effectively transferred among multiple instruments and correct the differences between the spectra measured by different instruments, a new feature transfer model based on partial least squares regression (PLS) subspace (PLSCT) is proposed in this paper. Firstly, the PLS model of the master instrument is built, meanwhile a PLS subspace is constructed by the feature vectors. Then the master spectra and the slave spectra are projected into the PLS subspace, and the features of the spectra are also extracted at the same time. In the subspace, the pseudo predicted feature of the slave spectra is transferred by the ordinary least squares method so that it matches the predicted feature of the master spectra. Finally, a feature transfer relationship model is constructed through the feature transfer of the PLS subspace. This PLS-based subspace transfer provides an efficient method for performing calibration transfer with only a small number of standard samples. The performance of the PLSCT was compared and assessed with slope and bias correction (SBC), piecewise direct standardization (PDS), calibration transfer method based on canonical correlation analysis (CCACT), generalized least squares (GLSW), multiplicative signal correction (MSC) methods in three real datasets, statistically tested by the Wilcoxon signed rank test. The obtained experimental results indicate that PLSCT method based on the PLS subspace is more stable and can acquire more accurate prediction results. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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12 pages, 1395 KiB

Open AccessArticle

Predicting Ewing Sarcoma Treatment Outcome Using Infrared Spectroscopy and Machine Learning

by Radosław Chaber, Christopher J. Arthur, Kornelia Łach, Anna Raciborska, Elżbieta Michalak, Katarzyna Bilska, Katarzyna Drabko, Joanna Depciuch, Ewa Kaznowska and Józef Cebulski

Molecules 2019, 24(6), 1075; https://doi.org/10.3390/molecules24061075 - 19 Mar 2019

Cited by 15 | Viewed by 3433

Abstract

Background: Improved outcome prediction is vital for the delivery of risk-adjusted, appropriate and effective care to paediatric patients with Ewing sarcoma—the second most common paediatric malignant bone tumour. Fourier transform infrared (FTIR) spectroscopy of tissues allows the bulk biochemical content of a biological [...] Read more.

Background: Improved outcome prediction is vital for the delivery of risk-adjusted, appropriate and effective care to paediatric patients with Ewing sarcoma—the second most common paediatric malignant bone tumour. Fourier transform infrared (FTIR) spectroscopy of tissues allows the bulk biochemical content of a biological sample to be probed and makes possible the study and diagnosis of disease. Methods: In this retrospective study, FTIR spectra of sections of biopsy-obtained bone tissue were recorded. Twenty-seven patients (between 5 and 20 years of age) with newly diagnosed Ewing sarcoma of bone were included in this study. The prognostic value of FTIR spectra obtained from Ewing sarcoma (ES) tumours before and after neoadjuvant chemotherapy were analysed in combination with various data-reduction and machine learning approaches. Results: Random forest and linear discriminant analysis supervised learning models were able to correctly predict patient mortality in 92% of cases using leave-one-out cross-validation. The best performing model for predicting patient relapse was a linear Support Vector Machine trained on the observed spectral changes as a result of chemotherapy treatment, which achieved 92% accuracy. Conclusion: FTIR spectra of tumour biopsy samples may predict treatment outcome in paediatric Ewing sarcoma patients with greater than 92% accuracy. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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11 pages, 1100 KiB

Open AccessArticle

Optimized Prediction of Reducing Sugars and Dry Matter of Potato Frying by FT-NIR Spectroscopy on Peeled Tubers

by Cédric Camps and Zo-Norosoa Camps

Molecules 2019, 24(5), 967; https://doi.org/10.3390/molecules24050967 - 09 Mar 2019

Cited by 22 | Viewed by 3485

Abstract

Dry matter content (DMC) and reducing sugars (glucose, fructose) contents of three potato varieties for frying (Innovator, Lady Claire, and Markies) were determined by applying Fourier-transform near-infrared spectrometry (FT-NIR), with paying particular attention to tubers preparation (unpeeled, peeled, and transversally cut tubers) before [...] Read more.

Dry matter content (DMC) and reducing sugars (glucose, fructose) contents of three potato varieties for frying (Innovator, Lady Claire, and Markies) were determined by applying Fourier-transform near-infrared spectrometry (FT-NIR), with paying particular attention to tubers preparation (unpeeled, peeled, and transversally cut tubers) before spectral acquisitions. Potatoes were subjected to normal storage temperature as it is processed in the industry (8 °C) and lower temperature inducing sugar accumulations (5 °C) for 195 and 48 days, respectively. Prediction of DMC has been successfully modeled for all varieties. A common model to the three varieties reached R², root mean square error (RMSEP), and ratio performance to deviation (RPD) values of 0.84, 1.2, and 2.49. Prediction accuracy of reducing sugars was variety dependent. Reducing sugars were accurately predicted for Innovator (R² = 0.84, RMSEP = 0.097, and RPD = 2.86) and Markies (R² = 0.78, RMSEP = 0.033, and RPD = 2.15) and slightly less accurate for Lady Claire (R² = 0.63, RMSEP = 0.036, and RPD = 1.64). The lack of accuracy obtained with the Lady Claire variety is mainly due to the tight variability in sugar content measured over the storage. Finally, the best preparation of the tuber from the point of view of the accuracy of the prediction models was to use the whole peeled potato. Such preparation allowed for the improvement in RPD values by 15% to 38% the RPD values depending on reducing sugars and 35% for DMC. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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13 pages, 1852 KiB

Open AccessFeature PaperArticle

Investigations into the Performance of a Novel Pocket-Sized Near-Infrared Spectrometer for Cheese Analysis

by Verena Wiedemair, Dominik Langore, Roman Garsleitner, Klaus Dillinger and Christian Huck

Molecules 2019, 24(3), 428; https://doi.org/10.3390/molecules24030428 - 24 Jan 2019

Cited by 36 | Viewed by 4590

Abstract

The performance of a newly developed pocket-sized near-infrared (NIR) spectrometer was investigated by analysing 46 cheese samples for their water and fat content, and comparing results with a benchtop NIR device. Additionally, the automated data analysis of the pocket-sized spectrometer and its cloud-based [...] Read more.

The performance of a newly developed pocket-sized near-infrared (NIR) spectrometer was investigated by analysing 46 cheese samples for their water and fat content, and comparing results with a benchtop NIR device. Additionally, the automated data analysis of the pocket-sized spectrometer and its cloud-based data analysis software, designed for laypeople, was put to the test by comparing performances to a highly sophisticated multivariate data analysis software. All developed partial least squares regression (PLS-R) models yield a coefficient of determination (R²) of over 0.9, indicating high correlation between spectra and reference data for both spectrometers and all data analysis routes taken. In general, the analysis of grated cheese yields better results than whole pieces of cheese. Additionally, the ratios of performance to deviation (RPDs) and standard errors of prediction (SEPs) suggest that the performance of the pocket-sized spectrometer is comparable to the benchtop device. Small improvements are observable, when using sophisticated data analysis software, instead of automated tools. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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14 pages, 3651 KiB

Open AccessArticle

Wavelength Selection for NIR Spectroscopy Based on the Binary Dragonfly Algorithm

by Yuanyuan Chen and Zhibin Wang

Molecules 2019, 24(3), 421; https://doi.org/10.3390/molecules24030421 - 24 Jan 2019

Cited by 15 | Viewed by 3992

Abstract

Wavelength selection is an important preprocessing issue in near-infrared (NIR) spectroscopy analysis and modeling. Swarm optimization algorithms (such as genetic algorithm, bat algorithm, etc.) have been successfully applied to select the most effective wavelengths in previous studies. However, these algorithms suffer from the [...] Read more.

Wavelength selection is an important preprocessing issue in near-infrared (NIR) spectroscopy analysis and modeling. Swarm optimization algorithms (such as genetic algorithm, bat algorithm, etc.) have been successfully applied to select the most effective wavelengths in previous studies. However, these algorithms suffer from the problem of unrobustness, which means that the selected wavelengths of each optimization are different. To solve this problem, this paper proposes a novel wavelength selection method based on the binary dragonfly algorithm (BDA), which includes three typical frameworks: single-BDA, multi-BDA, ensemble learning-based BDA settings. The experimental results for the public gasoline NIR spectroscopy dataset showed that: (1) By using the multi-BDA and ensemble learning-based BDA methods, the stability of wavelength selection can improve; (2) With respect to the generalized performance of the quantitative analysis model, the model established with the wavelengths selected by using the multi-BDA and the ensemble learning-based BDA methods outperformed the single-BDA method. The results also indicated that the proposed method is not limited to the dragonfly algorithm but can also be combined with other swarm optimization algorithms. In addition, the ensemble learning idea can be applied to other feature selection areas to obtain more robust results. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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25 pages, 10041 KiB

Open AccessArticle

Classification of Frozen Corn Seeds Using Hyperspectral VIS/NIR Reflectance Imaging

by Jun Zhang, Limin Dai and Fang Cheng

Molecules 2019, 24(1), 149; https://doi.org/10.3390/molecules24010149 - 02 Jan 2019

Cited by 41 | Viewed by 4002

Abstract

A VIS/NIR hyperspectral imaging system was used to classify three different degrees of freeze-damage in corn seeds. Using image processing methods, the hyperspectral image of the corn seed embryo was obtained first. To find a relatively better method for later imaging visualization, four [...] Read more.

A VIS/NIR hyperspectral imaging system was used to classify three different degrees of freeze-damage in corn seeds. Using image processing methods, the hyperspectral image of the corn seed embryo was obtained first. To find a relatively better method for later imaging visualization, four different pretreatment methods (no pretreatment, multiplicative scatter correction (MSC), standard normal variation (SNV) and 5 points and 3 times smoothing (5-3 smoothing)), four wavelength selection algorithms (successive projection algorithm (SPA), principal component analysis (PCA), X-loading and full-band method) and three different classification modeling methods (partial least squares-discriminant analysis (PLS-DA), K-nearest neighbor (KNN) and support vector machine (SVM)) were applied to make a comparison. Next, the visualization images according to a mean spectrum to mean spectrum (M2M) and a mean spectrum to pixel spectrum (M2P) were compared in order to better represent the freeze damage to the seed embryos. It was concluded that the 5-3 smoothing method and SPA wavelength selection method applied to the modeling can improve the signal-to-noise ratio, classification accuracy of the model (more than 90%). The final classification results of the method M2P were better than the method M2M, which had fewer numbers of misclassified corn seed samples and the samples could be visualized well. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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13 pages, 2182 KiB

Open AccessArticle

Quantification of Total Phenolic and Carotenoid Content in Blackberries (Rubus Fructicosus L.) Using Near Infrared Spectroscopy (NIRS) and Multivariate Analysis

by Eva María Toledo-Martín, María del Carmen García-García, Rafael Font, José Manuel Moreno-Rojas, María Salinas-Navarro, Pedro Gómez and Mercedes Del Río-Celestino

Molecules 2018, 23(12), 3191; https://doi.org/10.3390/molecules23123191 - 04 Dec 2018

Cited by 22 | Viewed by 4248

Abstract

A rapid method to quantify the total phenolic content (TPC) and total carotenoid content (TCC) in blackberries using near infrared spectroscopy (NIRS) was carried out aiming to provide reductions in analysis time and cost for the food industry. A total of 106 samples [...] Read more.

A rapid method to quantify the total phenolic content (TPC) and total carotenoid content (TCC) in blackberries using near infrared spectroscopy (NIRS) was carried out aiming to provide reductions in analysis time and cost for the food industry. A total of 106 samples were analysed using the Folin-Ciocalteu method for TPC and a method based on Ultraviolet-Visible Spectrometer for TCC. The average contents found for TPC and TCC were 24.27 mg·g⁻¹ dw and 8.30 µg·g⁻¹ dw, respectively. Modified partial least squares (MPLS) regression was used for obtaining the calibration models of these compounds. The RPD (ratio of the standard deviation of the reference data to the standard error of prediction (SEP)) values from external validation for both TPC and TCC were between 1.5 < RPDp < 2.5 and RER values (ratio of the range in the reference data to SEP) were 5.92 for TPC and 8.63 for TCC. These values showed that both equations were suitable for screening purposes. MPLS loading plots showed a high contribution of sugars, chlorophyll, lipids and cellulose in the modelling of prediction equations. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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15 pages, 1532 KiB

Open AccessArticle

Identification of Maize Kernel Vigor under Different Accelerated Aging Times Using Hyperspectral Imaging

by Lei Feng, Susu Zhu, Chu Zhang, Yidan Bao, Xuping Feng and Yong He

Molecules 2018, 23(12), 3078; https://doi.org/10.3390/molecules23123078 - 25 Nov 2018

Cited by 42 | Viewed by 3912

Abstract

Seed aging during storage is irreversible, and a rapid, accurate detection method for seed vigor detection during seed aging is of great importance for seed companies and farmers. In this study, an artificial accelerated aging treatment was used to simulate the maize kernel [...] Read more.

Seed aging during storage is irreversible, and a rapid, accurate detection method for seed vigor detection during seed aging is of great importance for seed companies and farmers. In this study, an artificial accelerated aging treatment was used to simulate the maize kernel aging process, and hyperspectral imaging at the spectral range of 874–1734 nm was applied as a rapid and accurate technique to identify seed vigor under different accelerated aging time regimes. Hyperspectral images of two varieties of maize processed with eight different aging duration times (0, 12, 24, 36, 48, 72, 96 and 120 h) were acquired. Principal component analysis (PCA) was used to conduct a qualitative analysis on maize kernels under different accelerated aging time conditions. Second-order derivatization was applied to select characteristic wavelengths. Classification models (support vector machine−SVM) based on full spectra and optimal wavelengths were built. The results showed that misclassification in unprocessed maize kernels was rare, while some misclassification occurred in maize kernels after the short aging times of 12 and 24 h. On the whole, classification accuracies of maize kernels after relatively short aging times (0, 12 and 24 h) were higher, ranging from 61% to 100%. Maize kernels with longer aging time (36, 48, 72, 96, 120 h) had lower classification accuracies. According to the results of confusion matrixes of SVM models, the eight categories of each maize variety could be divided into three groups: Group 1 (0 h), Group 2 (12 and 24 h) and Group 3 (36, 48, 72, 96, 120 h). Maize kernels from different categories within one group were more likely to be misclassified with each other, and maize kernels within different groups had fewer misclassified samples. Germination test was conducted to verify the classification models, the results showed that the significant differences of maize kernel vigor revealed by standard germination tests generally matched with the classification accuracies of the SVM models. Hyperspectral imaging analysis for two varieties of maize kernels showed similar results, indicating the possibility of using hyperspectral imaging technique combined with chemometric methods to evaluate seed vigor and seed aging degree. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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15 pages, 2754 KiB

Open AccessArticle

Variety Identification of Raisins Using Near-Infrared Hyperspectral Imaging

by Lei Feng, Susu Zhu, Chu Zhang, Yidan Bao, Pan Gao and Yong He

Molecules 2018, 23(11), 2907; https://doi.org/10.3390/molecules23112907 - 08 Nov 2018

Cited by 29 | Viewed by 3670

Abstract

Different varieties of raisins have different nutritional properties and vary in commercial value. An identification method of raisin varieties using hyperspectral imaging was explored. Hyperspectral images of two different varieties of raisins (Wuhebai and Xiangfei) at spectral range of 874–1734 nm were acquired, [...] Read more.

Different varieties of raisins have different nutritional properties and vary in commercial value. An identification method of raisin varieties using hyperspectral imaging was explored. Hyperspectral images of two different varieties of raisins (Wuhebai and Xiangfei) at spectral range of 874–1734 nm were acquired, and each variety contained three grades. Pixel-wise spectra were extracted and preprocessed by wavelet transform and standard normal variate, and object-wise spectra (sample average spectra) were calculated. Principal component analysis (PCA) and independent component analysis (ICA) of object-wise spectra and pixel-wise spectra were conducted to select effective wavelengths. Pixel-wise PCA scores images indicated differences between two varieties and among different grades. SVM (Support Vector Machine), k-NN (k-nearest Neighbors Algorithm), and RBFNN (Radial Basis Function Neural Network) models were built to discriminate two varieties of raisins. Results indicated that both SVM and RBFNN models based on object-wise spectra using optimal wavelengths selected by PCA could be used for raisin variety identification. The visualization maps verified the effectiveness of using hyperspectral imaging to identify raisin varieties. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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14 pages, 2078 KiB

Open AccessArticle

Insight into Rapid DNA-Specific Identification of Animal Origin Based on FTIR Analysis: A Case Study

by Yahong Han, Lin Jian, Yumei Yao, Xinlei Wang, Lujia Han and Xian Liu

Molecules 2018, 23(11), 2842; https://doi.org/10.3390/molecules23112842 - 01 Nov 2018

Cited by 7 | Viewed by 3608

Abstract

In this study, a methodology has been proposed to identify the origin of animal DNA, employing high throughput extension accessory Fourier transform infrared (HT-FTIR) spectroscopy coupled with chemometrics. Important discriminatory characteristics were identified in the FTIR spectral peaks of 51 standard DNA samples [...] Read more.

In this study, a methodology has been proposed to identify the origin of animal DNA, employing high throughput extension accessory Fourier transform infrared (HT-FTIR) spectroscopy coupled with chemometrics. Important discriminatory characteristics were identified in the FTIR spectral peaks of 51 standard DNA samples (25 from bovine and 26 from fish origins), including 1710, 1659, 1608, 1531, 1404, 1375, 1248, 1091, 1060, and 966 cm⁻¹. In particular, the bands at 1708 and 1668 cm⁻¹ were higher in fish DNA than in bovine DNA, while the reverse was true for the band at 1530 cm⁻¹ was shown the opposite result. It was also found that the PO₂⁻ V_as/V_s ratio (1238/1094 cm⁻¹) was significantly higher (p < 0.05) in bovine DNA than in fish DNA. These discriminatory characteristics were further revealed to be closely related to the base content and base sequences of different samples. Multivariate analyses, such as principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA) were conducted, and both the sensitivity and specificity values of PLS-DA model were one. This methodology has been further validated by 20 meat tissue samples (4 from bovine, 5 from ovine, 5 from porcine, and 6 from fish origins), and these were successfully differentiated. This case study demonstrated that FTIR spectroscopy coupled with PLS-DA discriminant model could provide a rapid, sensitive, and reliable approach for the identification of DNA of animal origin. This methodology could be widely applied in food, feed, forensic science, and archaeology studies. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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14 pages, 2415 KiB

Open AccessArticle

Discrimination of Chrysanthemum Varieties Using Hyperspectral Imaging Combined with a Deep Convolutional Neural Network

by Na Wu, Chu Zhang, Xiulin Bai, Xiaoyue Du and Yong He

Molecules 2018, 23(11), 2831; https://doi.org/10.3390/molecules23112831 - 31 Oct 2018

Cited by 61 | Viewed by 4068

Abstract

Rapid and accurate discrimination of Chrysanthemum varieties is very important for producers, consumers and market regulators. The feasibility of using hyperspectral imaging combined with deep convolutional neural network (DCNN) algorithm to identify Chrysanthemum varieties was studied in this paper. Hyperspectral images in the [...] Read more.

Rapid and accurate discrimination of Chrysanthemum varieties is very important for producers, consumers and market regulators. The feasibility of using hyperspectral imaging combined with deep convolutional neural network (DCNN) algorithm to identify Chrysanthemum varieties was studied in this paper. Hyperspectral images in the spectral range of 874–1734 nm were collected for 11,038 samples of seven varieties. Principal component analysis (PCA) was introduced for qualitative analysis. Score images of the first five PCs were used to explore the differences between different varieties. Second derivative (2nd derivative) method was employed to select optimal wavelengths. Support vector machine (SVM), logistic regression (LR), and DCNN were used to construct discriminant models using full wavelengths and optimal wavelengths. The results showed that all models based on full wavelengths achieved better performance than those based on optimal wavelengths. DCNN based on full wavelengths obtained the best results with an accuracy close to 100% on both training set and testing set. This optimal model was utilized to visualize the classification results. The overall results indicated that hyperspectral imaging combined with DCNN was a very powerful tool for rapid and accurate discrimination of Chrysanthemum varieties. The proposed method exhibited important potential for developing an online Chrysanthemum evaluation system. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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Aquaphotomics—From Innovative Knowledge to Integrative Platform in Science and Technology

by Jelena Muncan and Roumiana Tsenkova

Molecules 2019, 24(15), 2742; https://doi.org/10.3390/molecules24152742 - 28 Jul 2019

Cited by 73 | Viewed by 9897

Abstract

Aquaphotomics is a young scientific discipline based on innovative knowledge of water molecular network, which as an intrinsic part of every aqueous system is being shaped by all of its components and the properties of the environment. With a high capacity for hydrogen [...] Read more.

Aquaphotomics is a young scientific discipline based on innovative knowledge of water molecular network, which as an intrinsic part of every aqueous system is being shaped by all of its components and the properties of the environment. With a high capacity for hydrogen bonding, water molecules are extremely sensitive to any changes the system undergoes. In highly aqueous systems—especially biological—water is the most abundant molecule. Minute changes in system elements or surroundings affect multitude of water molecules, causing rearrangements of water molecular network. Using light of various frequencies as a probe, the specifics of water structure can be extracted from the water spectrum, indirectly providing information about all the internal and external elements influencing the system. The water spectral pattern hence becomes an integrative descriptor of the system state. Aquaphotomics and the new knowledge of water originated from the field of near infrared spectroscopy. This technique resulted in significant findings about water structure-function relationships in various systems contributing to a better understanding of basic life phenomena. From this foundation, aquaphotomics started integration with other disciplines into systematized science from which a variety of applications ensued. This review will present the basics of this emerging science and its technological potential. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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38 pages, 2219 KiB

Open AccessReview

Applications of Photonics in Agriculture Sector: A Review

by Jin Yeong Tan, Pin Jern Ker, K. Y. Lau, M. A. Hannan and Shirley Gee Hoon Tang

Molecules 2019, 24(10), 2025; https://doi.org/10.3390/molecules24102025 - 27 May 2019

Cited by 33 | Viewed by 6165

Abstract

The agricultural industry has made a tremendous contribution to the foundations of civilization. Basic essentials such as food, beverages, clothes and domestic materials are enriched by the agricultural industry. However, the traditional method in agriculture cultivation is labor-intensive and inadequate to meet the [...] Read more.

The agricultural industry has made a tremendous contribution to the foundations of civilization. Basic essentials such as food, beverages, clothes and domestic materials are enriched by the agricultural industry. However, the traditional method in agriculture cultivation is labor-intensive and inadequate to meet the accelerating nature of human demands. This scenario raises the need to explore state-of-the-art crop cultivation and harvesting technologies. In this regard, optics and photonics technologies have proven to be effective solutions. This paper aims to present a comprehensive review of three photonic techniques, namely imaging, spectroscopy and spectral imaging, in a comparative manner for agriculture applications. Essentially, the spectral imaging technique is a robust solution which combines the benefits of both imaging and spectroscopy but faces the risk of underutilization. This review also comprehends the practicality of all three techniques by presenting existing examples in agricultural applications. Furthermore, the potential of these techniques is reviewed and critiqued by looking into agricultural activities involving palm oil, rubber, and agro-food crops. All the possible issues and challenges in implementing the photonic techniques in agriculture are given prominence with a few selective recommendations. The highlighted insights in this review will hopefully lead to an increased effort in the development of photonics applications for the future agricultural industry. Full article

(This article belongs to the Special Issue Advances in Near Infrared Spectroscopy and Related Computational Methods)

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