Ultrasound-assisted natural deep eutectic solvent extraction of anthocyanin from Vitis davidii Foex. pomace: Optimization, identification, antioxidant activity and stability.

An efficient and environmentally friendly extraction method utilizing an ultrasonic-assisted natural deep eutectic solvent (UAE-NADES) was developed for the extraction of anthocyanins from Vitis davidii Foex. A screening process was conducted to evaluate seven different NADESs, resulting in the selection of a high-efficiency NADES (choline chloride-glycerol (ChGly)). To analyze the influence of significant factors and their interactive effects on the total anthocyanin content (TAC), response surface methodology (RSM) was employed. Furthermore, the conditions of extraction were optimized to attain the most productive yield of total anthocyanin content. The theoretical optimal conditions were determined to be a liquid‒solid ratio of 34.46 mL/g, an extraction temperature of 322.79 K and an ultrasonic power of 431.67 W, under which the verification TAC value (3.682 ± 0.051 mg/g) was highly consistent with the theoretical value (3.690 mg/g). Seventeen anthocyanins were identified by UPLC‒MS/MS. The contents of the main anthocyanins peonidin-3,5-O-diglucoside, malvidin-3,5-O-diglucoside, malvidin-3-O-5-O-(6-O-coumaroyl)-diglucoside, and malvidin-3-O-(6-O-p-coumaroyl)-glucoside in the ChGly extracts were significantly higher than those in the acid‒alcohol extract. Stability assays showed that the stability of anthocyanins in ChGly is higher than that in acidified alcohol at higher temperature, pH and stronger illumination. In vitro antioxidant results showed that the antioxidant capacities of the compounds extracted through the use of UAE-NADES were higher than those extracted using acidified alcohol. Additionally, the thermal behavior of anthocyanin extracts was further characterized through DSC analysis, highlighting the influence of ChGly or acidic ethanol. The results indicate that UAE-NADES exhibits a significant effect on the extraction of anthocyanins from plant byproducts, suggesting that its potential for use in the food sector is considerable.

Embedded monitoring system and teaching of artificial intelligence online drug component recognition.

Drug testing has many test elements. It aims to prevent unqualified drugs from entering the market and ensure drug safety. The existing artificial intelligence (AI) online monitoring system identifies active ingredients in the process of use. Owing to their openness, data are easy to be lost, failing to meet user needs and inducing a specific impact on the use of the monitoring system. With the continuous development of computer and measurement technologies, various biochemical data are increasing at an unprecedented speed, and numerous databases are emerging. Extracting patterns from considerable known data and experimental facts is an essential task for a wide range of biological and chemical workers. Pattern recognition is one of the essential technologies for data mining. It is widely used in industry, agriculture, national defense, biomedicine, meteorology, astronomy, and other fields. To improve the effect of the online drug ingredient recognition system, this study used AI to design an online drug ingredient recognition-embedded monitoring system and applied AI to the teaching field to improve teaching efficiency. First, this study constructed the framework of the AI online drug ingredient recognition-embedded monitoring system and introduced the process of online drug ingredient recognition. Then, it introduced the pattern recognition method, constructed the pattern recognition system, and presented the pattern recognition algorithm and the algorithm evaluation index. Afterward, it used pattern recognition to conduct a qualitative analysis of the infrared spectrum of drug components and introduced the overall process of the qualitative analysis. In addition, this study employed AI to implement changes to the embedded system instruction in colleges and universities, summarizing the current issues. The impact of drug component recognition and the educational impact of embedded systems were investigated in the experimental portion. The experimental findings demonstrated the excellent accuracy, sensitivity, specificity, and Matthew correlation coefficient of the online drug component recognition-integrated monitoring system in this work. Compared with that of other systems, its average drug component recognition accuracy was above 0.85. Students in five majors reported high levels of satisfaction with the embedded system teaching, which is better for delivering college instruction.

Eco-friendly and efficient extraction of polyphenols from Ligustrum robustum by deep eutectic solvent assisted ultrasound.

An eco-friendly and efficient extraction method using deep eutectic solvents assisted ultrasound extraction (DESs-UAE) for the polyphenols from Ligustrum robustum was developed. Among the 34 kinds of DESs prepared, tetraethyl ammonium bromide: 1,2,4-butanol (Teab: 1,2,4-But) was proved to be a suitable extraction solvent based on the extraction efficiency. The extraction parameters including temperature, water content, liquid-solid ratio were optimized with response surface methodology (RSM). Under the optimal conditions, the total phenolic content (TPC) and total flavonoid content (TFC) were 101.46 ± 2.96 mg GAE/g DW and 264.17 ± 5.39 mg RE/g DW, respectively. Furthermore, the extraction mechanism of DESs-UAE was investigated by extraction kinetics, molecular dynamic simulation and theory calculations of interaction. In particular, 9 kinds of polyphenols compounds from Ligustrum robustum were firstly identified by UPLC-Q-TOF-MS. Moreover, the recovered polyphenols exhibited significant antioxidant, α-glucosidase inhibition, acetylcholinesterase inhibition and anticancer activity.

Comparative study of characteristic compounds of three species of truffle.

The Panxi area in Sichuan Province is the main area for the production of truffles in China, and several species of truffle are known to exist in this region. Nevertheless, it is unclear what the differences in chemical composition between the truffles are. Using an ultra-high-performance liquid chromatography quadrupole/orbitrap high-resolution mass spectrometry coupled with Compound Discoverer 3.0, we identified chemical components in three mainly known truffles from the Panxi region. Further analysis of chemical composition differences was conducted using principal component analysis, and orthogonal partial least squares discriminant analysis. Note that, 78.9% of the variance was uncovered by the principal component analysis model. As a result of the orthogonal partial least squares discriminant analysis model, the three species of truffles (Tuber pesudohimalayense, Tuber indicum, and Tuber sinense) from Panxi were better discriminated, with R2 X, R2 Y, and Q2 being 0.821, 0.993, and 0.947, respectively. In this study, 87 components were identified. T. pesudohimalayense contained significantly higher levels of nine different compounds than the other two species. Hence, it was possible to identify similarities and differences between three species of truffles from Panxi in terms of chemical composition. This can be used as a basis for quality control.

Analytical methods for microplastics in the environment: a review.

Microplastic pollution is a recently discovered threat to ecosystems requiring the development of new analytical methods. Here, we review classical and advanced methods for microplastic analysis. Methods include visual analysis, laser diffraction particle, dynamic light scattering, scanning electron microscopy, Fourier-transform infrared spectroscopy, Raman spectroscopy, thermal analysis, mass spectrometry, aptamer and in vitro selection, and flow cytometry.

Composition and antioxidant activity of anthocyanins from Aronia melanocarpa extracted using an ultrasonic-microwave-assisted natural deep eutectic solvent extraction method.

A time-saving, efficient, and environmentally friendly ultrasonic-microwave-assisted natural deep eutectic solvent (UMAE-NADES) extraction method was developed for the extraction of anthocyanins from Aronia melanocarpa. Eight different natural eutectic solvents were screened initially, and choline chloride-glycerol was selected as the extraction solvent. The extraction conditions were optimized using the response surface methodology, and the extraction rate of anthocyanins was higher than those achieved using the traditional ethanol method, natural deep eutectic solvent extraction method, and ultrasonic-microwave-assisted ethanol method. Six anthocyanins, including cyanidin-3-O-galactoside, cyanidin-3-O-glucoside, cyanidin-3-O-arabinoside, cyanidin-3-O-xyloside, cyanidin-3,5-O-dihexoside, and the dimer of cyanidin-hexoside were identified and extracted at a purity of 448.873 mg/g using high performance liquid chromatography-mass spectrometry (HPLC-MS). The compounds extracted using UMAE-NADES had higher antioxidant capacities than those extracted by the other three methods. The UMAE-NADES demonstrated significant efficiency toward the extraction of bioactive substances and has potential utility in the food and pharmaceutical industries.

TCM-Suite: A comprehensive and holistic platform for Traditional Chinese Medicine component identification and network pharmacology analysis.

DNA-based biological ingredient identification and downstream pharmacology network analysis are commonly used in research for Traditional Chinese Medicine preparations (TCM formulas). Advancements in bioinformatics tools and the accumulation of related data have become driving forces for progress in this field. However, a lack of a platform integrating biological ingredient identification and downstream pharmacology network analysis hinders the deep understanding of TCM. In this study, we developed the TCM-Suite platform composed of two sub-databases, Holmes-Suite and Watson-Suite, for TCM biological ingredient identification and network pharmacology investigation, respectively, both are among the most complete: In the Holmes-Suite, we collected and processed six types of marker gene sequences, accounting for 1,251,548 marker gene sequences. In the Watson-Suite, we curated and integrated a massive number of entries from more than 10 public databases. Importantly, we developed a comprehensive pipeline to integrate TCM biological ingredient identification and downstream network pharmacology research, allowing users to simultaneously identify components of a TCM formula and analyze its potential pharmacology mechanism. Furthermore, we designed search engines and a user-friendly platform to better search and visualize these rich resources. TCM-Suite is a comprehensive and holistic platform for TCM-based drug discovery and repurposing. TCM-Suite website: http://TCM-Suite.AImicrobiome.cn.

[Quality assessment of commercial rosemary based on liquid/gas chromatography and mass spectrography with multivariate statistical analysis].

A GC-MS fingerprint of rosemary oil and an UPLC fingerprint of non-volatile compounds of rosemary were established. Sixty-three kinds of volatile compounds and thirty-eight kinds of non-volatile compounds were identified tentatively using GC-MS and UPLC-Q-TOF-MS, respectively, and most of them are flavonoids, oxygenated monoterpenes, and diterpenoids, etc. According to multivariate data analysis, chemical differences existed among commercial rosemary samples, for example, the essential oil of imported rosemary sample belongs to Morocco/Tunisian type and the one of domestic sample belongs to Spanish type. The results of principal components analysis and partial least squares discriminant analysis showed that the imported and domestic rosemary samples were classified into two groups and fourteen components including eucalyptol, (+)-α-pinene, and carnosic acid, were found as the discrimination markers. In comparison with imported rosemary, it can be found that the contents of ten markers such as (+)-α-pinene, o-cymene, and carnosic acid were higher, nonetheless, lower contents for the other markers, in those domestic rosemary samples. Moreover, rosmarinic acid, an important bioactive component in rosemary extract, extensively varied among different samples, indicating that the quality evaluation of rosemary should be concerned.

Quality assessment of commercial rosemary based on liquid/gas chromatography and mass spectrography with multivariate statistical analysis / 中国中药杂志

A GC-MS fingerprint of rosemary oil and an UPLC fingerprint of non-volatile compounds of rosemary were established. Sixty-three kinds of volatile compounds and thirty-eight kinds of non-volatile compounds were identified tentatively using GC-MS and UPLC-Q-TOF-MS, respectively, and most of them are flavonoids, oxygenated monoterpenes, and diterpenoids, etc. According to multivariate data analysis, chemical differences existed among commercial rosemary samples, for example, the essential oil of imported rosemary sample belongs to Morocco/Tunisian type and the one of domestic sample belongs to Spanish type. The results of principal components analysis and partial least squares discriminant analysis showed that the imported and domestic rosemary samples were classified into two groups and fourteen components including eucalyptol, (+)-α-pinene, and carnosic acid, were found as the discrimination markers. In comparison with imported rosemary, it can be found that the contents of ten markers such as (+)-α-pinene, o-cymene, and carnosic acid were higher, nonetheless, lower contents for the other markers, in those domestic rosemary samples. Moreover, rosmarinic acid, an important bioactive component in rosemary extract, extensively varied among different samples, indicating that the quality evaluation of rosemary should be concerned.

Chemical composition differentiation of Shen-Shuai-Ning granule between combined decoction and separated decoction using HPLC-DAD-ESI-QTOF-MS.

Shen-Shuai-Ning (SSN) granule, a traditional Chinese medicine formula, is widely used in clinical practice for treating chronic renal failure. However, its detailed chemical profile is unknown. Here, HPLC-ESI-QTOF-MS was employed for the systematic chemical analysis of SSN. A total of 52 compounds were identified and the characteristic ions of the compounds were described. Furthermore, chemical consistency between the combined decoction and the separated decoction of SSN was evaluated using HPLC-DAD. A chemical comparison between two preparations of SSN granule (combined decoction and separated decoction of Coptides Rhizoma) indicated a significant difference in the content of many compounds, including salvianolic acid A, salvianolic acid B, berberine, palmatine and epiberberine. As a result, separated decoction of Coptides Rhizoma would lead to a significantly decrease in depsides in Salviae Miltiorrhizae Radix et Rhizoma and an increase in alkaloids in Coptidis Rhizoma.

Research on the Terahertz Absorption Spectra of Histidine Enantiomer (L) and its Racemic Compound (DL).

Terahertz time-domain spectroscopy (THz-TDS) is used to investigate the absorption spectra of polycrystalline L- and DL-histidine in the frequency range of 10-100 cm-1. The spectra exhibit distinct differences in peak frequencies between the enantiomer (L-histidine) and racemic compound (DL-histidine). The observed spectral differences are attributed to the intermolecular interactions. With the density function theory (DFT) method, the frequencies of vibrational modes of L-histidine and DL-histidine in the THz range are calculated and well assigned according to the measured spectra. The origin of the observed vibrational modes is found to be non-localized and of a collective (phonon-like) nature, which points to the lattice and skeleton vibrations mediated by the hydrogen bond. Furthermore, we propose and demonstrate a method for determining the composition ratio of histidine mixtures based on the THz absorption spectra.

In Situ Identification of Pigment Composition and Particle Size on Wall Paintings Using Visible Spectroscopy as a Noninvasive Measurement Method.

Noninvasive examination methods of chemical composition and particle size are presented here based on visible spectroscopy to achieve the identification and recording of mineral pigments used on ancient wall paintings. The normalized spectral curve, slope and curvature extracted from visible spectral reflectance are combined with adjustable weighting coefficients to construct the identification feature space, and Euclid distances between spectral reflectance from wall paintings and a reference database are calculated in the feature space as the discriminant criterion to identify the chemical composition of mineral pigments. A parametric relationship between the integral quantity of spectral reflectance and logarithm of mean particle size is established using a quadratic polynomial to accomplish the noninvasive prediction of mineral pigment particle size used on ancient wall paintings. The feasibility of the proposed methods is validated by the in situ nondestructive identification of the wall paintings in the Mogao Grottoes at Dunhuang. Chinese painting styles and historical evolution are then analyzed according to the identification results of 16 different grottoes constructed from the Sixteen Kingdoms to the Yuan Dynasty.

Determination of the chemical constituents of the different processed products of Anemarrhena asphodeloides Rhizomes by high-performance liquid chromatography quadrupole time-of-flight mass spectrometry.

In this work, high-performance liquid chromatography (HPLC) coupled with a hybrid quadrupole time of-flight mass spectrometry (Q-TOF-MS/MS) was used to study chemical compositions of different processed products of Rhizoma Anemarrhenae (RA). A Grace Alltima(TM) C18 column (250 × 4.6 mm, 5 µm) was used for separation. Mobile phase consisted of 0.1% formic acid and acetonitrile, using gradient elution. ESI-MS data was acquired in both positive and negative mode. The experiment was established on the basis of a series of reference substances (two xanthone and seven saponins) to qualitatively identify the chemical compounds of different processed products of RA by MS analysis. There was no difference in the type of chemical constituents between different processed products of RA. A total of 25 compounds were identified, including four xanthones, 21 steroidal saponins and eight pairs of isomers.