Chemical Pattern Recognition for Quality Analysis of Lonicerae Japonicae Flos and Lonicerae Flos Based on Ultra-High Performance Liquid Chromatography and Anti-SARS-CoV2 Main Protease Activity

Lonicerae japonicae flos (L. japonicae flos, Lonicera japonica Thunb.) is one of the most commonly prescribed botanical drugs in the treatment or prevention of corona virus disease 2019. However, L. japonicae flos is often confused or adulterated with Lonicerae flos (L. flos, Lonicera macrantha (D.Don) Spreng., Shanyinhua in Chinese). The anti-SARS-CoV2 activity and related differentiation method of L. japonicae flos and L. flos have not been documented. In this study, we established a chemical pattern recognition model for quality analysis of L. japonicae flos and L. flos based on ultra-high performance liquid chromatography (UHPLC) and anti-SARS-CoV2 activity. Firstly, chemical data of 59 batches of L. japonicae flos and L. flos were obtained by UHPLC, and partial least squares-discriminant analysis was applied to extract the components that lead to classification. Next, anti-SARS-CoV2 activity was measured and bioactive components were acquired by spectrum-effect relationship analysis. Finally, characteristic components were explored by overlapping feature extracted components and bioactive components. Accordingly, eleven characteristic components were successfully selected, identified, quantified and could be recommended as quality control marker. In addition, chemical pattern recognition model based on these eleven components was established to effectively discriminate L. japonicae flos and L. flos. In sum, the demonstrated strategy provided effective and highly feasible tool for quality assessment of natural products, and offer reference for the quality standard setting.

The Peculiar Chemical Pattern of the WASP-160 Binary System: Signatures of Planetary Formation and Evolution?

Wide binary stars with similar components hosting planets provide a favorable opportunity for exploring the star–planet chemical connection. We perform a detailed characterization of the solar-type stars in the WASP-160 binary system. No planet has been reported yet around WASP-160A, while WASP-160B is known to host a transiting Saturn-mass planet, WASP-160B b. For this planet, we also derive updated properties from both literature and new observations. Furthermore, using TESS photometry, we constrain the presence of transiting planets around WASP-160A and additional ones around WASP-160B. The stellar characterization includes, for the first time, the computation of high-precision differential atmospheric and chemical abundances of 25 elements based on high-quality Gemini-GRACES spectra. Our analysis reveals evidence of a correlation between the differential abundances and the condensation temperatures of the elements. In particular, we find both a small but significant deficit of volatiles and an enhancement of refractory elements in WASP-160B relative to WASP-160A. After WASP-94, this is the second stellar pair among the shortlist of planet-hosting binaries showing this kind of peculiar chemical pattern. Although we discuss several plausible planet formation and evolution scenarios for WASP-160A and B that could explain the observed chemical pattern, none of them can be conclusively accepted or rejected. Future high-precision photometric and spectroscopic follow-up, as well as high-contrast imaging observations, of WASP-160A and B might provide further constraints on the real origin of the detected chemical differences.

Quality Evaluation of Atractylodis Macrocephalae Rhizoma Based on Combinative Method of HPLC Fingerprint, Quantitative Analysis of Multi-Components and Chemical Pattern Recognition Analysis

A method for the quality evaluation of Atractylodis Macrocephalae Rhizoma (AMR) based on high-performance liquid chromatography (HPLC) fingerprint, HPLC quantification, and chemical pattern recognition analysis was developed and validated. The fingerprint similarity of the 27 batches of AMR samples was 0.887–0.999, which indicates there was very limited variance between the batches. The 27 batches of samples were divided into two categories according to cluster analysis (CA) and principal component analysis (PCA). A total of six differential components of AMR were identified in the partial least-squares discriminant analysis (PLS-DA), among which atractylenolide I, II, III, and atractylone counted 0.003–0.045%, 0.006–0.023%, 0.001–0.058%, and 0.307–1.175%, respectively. The results indicate that the quality evaluation method could be used for quality control and authentication of AMR.

Application of UHPLC Fingerprints Combined with Chemical Pattern Recognition Analysis in the Differentiation of Six Rhodiola Species

Rhodiola, especially Rhodiola crenulate and Rhodiola rosea, is an increasingly widely used traditional medicine or dietary supplement in Asian and western countries. Because of the phytochemical diversity and difference of therapeutic efficacy among Rhodiola species, it is crucial to accurately identify them. In this study, a simple and efficient method of the classification of Rhodiola crenulate, Rhodiola rosea, and their confusable species (Rhodiola serrata, Rhodiola yunnanensis, Rhodiola kirilowii and Rhodiola fastigiate) was established by UHPLC fingerprints combined with chemical pattern recognition analysis. The results showed that similarity analysis and principal component analysis (PCA) could not achieve accurate classification among the six Rhodiola species. Linear discriminant analysis (LDA) combined with stepwise feature selection exhibited effective discrimination. Seven characteristic peaks that are responsible for accurate classification were selected, and their distinguishing ability was successfully verified by partial least-squares discriminant analysis (PLS-DA) and orthogonal partial least-squares discriminant analysis (OPLS-DA), respectively. Finally, the components of these seven characteristic peaks were identified as 1-(2-Hydroxy-2-methylbutanoate) β-D-glucopyranose, 4-O-glucosyl-p-coumaric acid, salidroside, epigallocatechin, 1,2,3,4,6-pentagalloyglucose, epigallocatechin gallate, and (+)-isolarisiresinol-4′-O-β-D-glucopyranoside or (+)-isolarisiresinol-4-O-β-D-glucopyranoside, respectively. The results obtained in our study provided useful information for authenticity identification and classification of Rhodiola species.

Study on chemical pattern recognition of Phoebe bournei wood based on gas chromatography/mass spectroscopy

The object of this study is the wood of Phoebe bournei (Hemsl.) Yang. Firstly, the macroscopic and microscopic structural characteristics of P. bournei wood were studied, and then the wood was compared with other species of the same genus. Through GC-MS technology, the volatile substance composition of P. bournei wood was studied, and the common volatile substance compositions were analyzed by using correlation analysis, principal component analysis (PCA), and orthogonal partial least square discriminant model analysis (OPLS-DA) models. The purpose of this study was to determine the significantly different components of P. bournei wood in comparison to three similar species in the same genus and explore whether these can be used as a chemical pattern recognition method for this wood. The results showed that 11 common components were found in all the P. bournei wood samples. Through the correlation analysis between the samples of P. bournei from different sources, they had a strong interrelation and high correlation coefficient. P. bournei wood could be initially distinguished from the wood of the other three similar species of the same genus by PCA. Through OPLS-DA modeling and calculation the classification effect of the model was more obvious. The variable information used to analyze the experimental model was more complete, and the model had a strong prediction ability. With the combination of the load diagram (S-plot) and variable contribution index (VIP), variable components were preliminarily screened, and then inter-group t-test and variable content analysis were conducted for the samples. The results show that the OPLS-DA model analysis of valerianol and agarspirol has obvious differences, which can be used to distinguish wood of P. bournei from three other tree species of the same genus.

Resist-Free Directed Self-Assembly Chemo-Epitaxy Approach for Line/Space Patterning

This work reports a novel, simple, and resist-free chemo-epitaxy process permitting the directed self-assembly (DSA) of lamella polystyrene-block-polymethylmethacrylate (PS-b-PMMA) block copolymers (BCPs) on a 300 mm wafer. 193i lithography is used to manufacture topographical guiding silicon oxide line/space patterns. The critical dimension (CD) of the silicon oxide line obtained can be easily trimmed by means of wet or dry etching: it allows a good control of the CD that permits finely tuning the guideline and the background dimensions. The chemical pattern that permits the DSA of the BCP is formed by a polystyrene (PS) guide and brush layers obtained with the grafting of the neutral layer polystyrene-random-polymethylmethacrylate (PS-r-PMMA). Moreover, data regarding the line edge roughness (LER) and line width roughness (LWR) are discussed with reference to the literature and to the stringent requirements of semiconductor technology.