Rapid quantification of the adulteration of pomegranate juices by Raman spectroscopy and chemometrics.

The juice drink industry has repeatedly been exposed to adulteration. Unscrupulous producers, for example, use cheap juice for substitution in the pursuit of more significant economic benefits, which presents a tremendous challenge for the control of the quality of drinks. The objective of this study was to apply Raman spectroscopy combined with chemometrics to rapidly quantify the adulteration concentration of apple juice or grape juice in pomegranate juice. Two supervised learning algorithms: partial least squares regression (PLSR) and support vector machine regression (SVR) were used to analyze the Raman spectra of 114 samples. The coefficient of determination (R2), root mean square error (RMSE), and residual prediction deviation (RPD) of the prediction set when using PLSR and SVR to predict the adulterated concentration of apple juice in pomegranate juice were 0.9357 and 0.9465, 6.446% and 5.974%, 3.945 and 4.322, respectively. The R2, RMSE, and RPD of the prediction set when using PLSR and SVR to predict the adulteration concentration of grape juice in pomegranate juice were 0.9501 and 0.9502, 6.334% and 5.571%, and 4.475 and 4.481, respectively. It was concluded that Raman spectroscopy combined with chemometrics has excellent potential for application as a rapid quantitative method to detect adulterated concentrations of pomegranate juice.

Rapid quantification of goat milk adulteration with cow milk using Raman spectroscopy and chemometrics.

As goat milk has a higher economic value compared to cow milk, the phenomenon of adulterating goat milk with cow milk appears in the market. In this study, the potential of Raman spectroscopy along with chemometrics was investigated for the authentication and quantitation of liquid goat milk adulterated with cow milk. First, the results of principal component analysis (PCA) showed that there were differences between the Raman spectra of cow and goat milk, which made quantitative experiments possible. For quantification, three different brands of cow milk and goat milk were selected randomly and adulterated goat milk with cow milk at the proportion of 5-95%. 342 samples were used for the construction of the partial least squares regression (PLSR) model with 80% for the calibration set and 20% for the prediction set. The PLSR model showed excellent performance in quantifying the level of adulteration, for the prediction set, with a coefficient of determination (R2) of 0.9781, root mean square error (RMSE) of 3.82%, and a ratio of prediction to deviation (RPD) of 6.8. The results demonstrated the potential of Raman spectroscopy as a rapid, low cost and non-destructive analytical tool for detecting adulteration in goat milk.

Rapid Detection of Adulterants in Whey Protein Supplement by Raman Spectroscopy Combined with Multivariate Analysis.

The growing demand for whey protein supplements has made them the target of adulteration with cheap substances. Therefore, Raman spectroscopy in tandem with chemometrics was proposed to simultaneously detect and quantify three common adulterants (creatine, l-glutamine and taurine) in whey protein concentrate (WPC) powder. Soft independent modeling class analogy (SIMCA) and partial least squares discriminant analysis (PLS-DA) models were built based on two spectral regions (400-1800 cm-1 and 500-1100 cm-1) to classify different types of adulterated samples. The most effective was the SIMCA model in 500-1100 cm-1 with an accuracy of 96.9% and an error rate of 5%. Partial least squares regression (PLSR) models for each adulterant were developed using two different Raman spectral ranges (400-1800 cm-1 and selected specific region) and data pretreatment methods. The determination coefficients (R2) of all models were higher than 0.96. PLSR models based on typical Raman regions (500-1100 cm-1 for creatine and taurine, the combination of range 800-1000 cm-1 and 1300-1500 cm-1 for glutamine) were superior to models in the full spectrum. The lowest root mean squared error of prediction (RMSEP) was 0.21%, 0.33%, 0.42% for creatine, taurine and glutamine, and the corresponding limit of detection (LOD) values for them were 0.53%, 0.71% and 1.13%, respectively. This proves that Raman spectroscopy with the help of multivariate approaches is a powerful method to detect adulterants in WPC.

A Noninvasive Accurate Measurement of Blood Glucose Levels with Raman Spectroscopy of Blood in Microvessels.

Raman spectra of human skin obtained by laser excitation have been used to non-invasively detect blood glucose. In previous reports, however, Raman spectra thus obtained were mainly derived from the epidermis and interstitial fluid as a result of the shallow penetration depth of lasers in skin. The physiological process by which glucose in microvessels penetrates into the interstitial fluid introduces a time delay, which inevitably introduces errors in transcutaneous measurements of blood glucose. We focused the laser directly on the microvessels in the superficial layer of the human nailfold, and acquired Raman spectra with multiple characteristic peaks of blood, which indicated that the spectra obtained predominantly originated from blood. Incorporating a multivariate approach combining principal component analysis (PCA) and back propagation artificial neural network (BP-ANN), we performed noninvasive blood glucose measurements on 12 randomly selected volunteers, respectively. The mean prediction performance of the 12 volunteers was obtained as an RMSEP of 0.45 mmol/L and R2 of 0.95. It was no time lag between the predicted blood glucose and the actual blood glucose in the oral glucose tolerance test (OGTT). We also applied the procedure to data from all 12 volunteers regarded as one set, and the total predicted performance was obtained with an RMSEP of 0.27 mmol/L and an R2 of 0.98, which is better than that of the individual model for each volunteer. This suggested that anatomical differences between volunteer fingernails do not reduce the prediction accuracy and 100% of the predicted glucose concentrations fall within Region A and B of the Clarke error grid, allowing acceptable predictions in a clinically relevant range. The Raman spectroscopy detection of blood glucose from microvessels is of great significance of non-invasive blood glucose detection of Raman spectroscopy. This innovative method may also facilitate non-invasive detection of other blood components.

Hyperbranched Polysiloxanes Based on Polyhedral Oligomeric Silsesquioxane Cages with Ultra-High Molecular Weight and Structural Tuneability.

Hyperbranched siloxane-based polymers with ultra-high molecular weight were synthesized by the Piers⁻Rubinsztajn reaction between octakis(dimethylsiloxy) octasilsesquioxane with different dialkoxysilanes, using tris(pentafluorophenyl) borane as the catalyst. The origin of the high molecular weight is explained by the high reactivity of the catalyst and strain energy of isolated small molecule in which all eight silane groups close into rings on the sides of a single cubic cage. The structural tuneability was further demonstrated by use of methyl(3-chloropropyl)diethoxysilane, which generates a polymer with similar ultra-high molecular weight. Introduction of phosphonate groups through the chloropropyl sites later leads to functionalized polymers which can encapsulate various transition metal nanoparticles.

[Mice scald model investigated by OCT combined with reflection spectrum].

OCT combined with reflective spectrum was employed to precisely evaluate the mice scald model. Under the conditions that the temperature increased by 5 degrees C from 60 to 95 degrees C with 20 s thermal effect, the cutis depth linearly increased. The fitting absorption parameters and the gradients showed the V trends. Wave peaks of first order differential were legible from 65 to 85 degrees C, then wave peaks became worse over 85 degrees C. At color coordinates, red value decreased severely from 65 to 85 degrees C and from 90 to 95 degrees C, green value continuously decreased, but blue value increased. Under the conditions that thermal effect time increased from 10 to 40 s at 90 degrees C, the main changes of above factors happened at about 20 s, and after 20 s effect time the change of these factors was weak. These factors could reflect the form and progresses of zones of coagulation, injury of cutis and hypodermis. So OCT combined with reflection spectrum could provide a novel method that can be applied for the real-time, low-cost, in vivo and noninvasive optical biopsy on scald.

[Comparative study of reflectance spectroscopy of women's acupoints around menstruation].

Acupoint was reaction of viscera and its optical parameter was an important characteristic of tissue. In the present work, in order to discuss specificity of acupuncture on the response of qi and blood in human body, we compared the diffuse reflectance of Taichong (LV3), Taibai (SP3), and Chongyang (ST42) before, during and after menstruation. All the acupoints had the same shape of the spectrum and troughs were all at 423.16, 544.06 and 577.47 nm. The values of reflectance during menstruation were greater than before and after menstruation, especially for SP3 and ST42 (P < 0.05). SP3 and ST42 were more sensitive to the changes of qi and blood than LV3, and it was asymmetric and we found no evidence for the imbalance of the left side and right. These results indicated that acupoint diffuse reflectance changed with qi and blood, and that SP3 and ST42 had close relationship with menstruation. Diffuse reflectance may be possibly used in the quantitative analysis of qi and blood.

[Analysis of polyA, polyU and double-stranded complex polyA x polyU via Raman spectroscopy].

The Raman spectra of PolyA, PolyU and their double-stranded complex were measured, and the spectral changes upon the formation of double-stranded complex were studied. The experimental results show: (1) Under the experimental conditions used in the present work (0.14 mol x L(-1) NaCl, 1 mmol x L(-1) Tris solution, neutral pH and 15 degrees C), PolyU, PolyA and PolyA x PolyU occur as random-coiled, A-single-stranded helical and A-double-stranded helical conformations, respectively. One of the main spectral differences between the latter two conformations and the former one is the Raman band near 814 cm(-1) of ordered structures. Another difference is in the full width at half the maximum (i.e. FWHM) of the band near 1100 cm(-1). The FWHM of the band 1100 cm(-1) of PolyA is the same as that of PolyA x PolyU, while the band of PolyU shows remarkable broadening. In addition, we found that the conformation of PolyA is somewhat not so ordered as that of its duplex, which can be concluded from the value of I814/I1100 of the two polynucleotides. (2) The formation of duplex makes base-base stacking interactions much stronger, and the conformation of the backbone more ordered, which leads to obvious Raman hypochromic effect with some corresponding band shift. In this process, PolyU underwent more significant spectral changes than PolyA. As spectral markers, these results can be of great importance in Raman spectral signal detection of gene-chips.