Phytochemical Analysis最新文献

{"title":"Qualitative Analysis of Daphnane Diterpenoids in Various Parts of Daphne pontica L. by UHPLC-Q-Exactive-Orbitrap MS.","authors":"Alev Onder, Kouharu Otsuki, Mi Zhang, Eda Avci, Takashi Kikuchi, Wei Li","doi":"10.1002/pca.3469","DOIUrl":"https://doi.org/10.1002/pca.3469","url":null,"abstract":"<p><strong>Introduction: </strong>Daphne pontica L. is an evergreen shrub that is recorded as an anti-diarrheic plant in Turkish folk medicine. Previous studies on D. pontica have reported, albeit slightly, the isolation of daphnane diterpenoids, but no systematic phytochemical analysis of daphnane diterpenoids has been conducted.</p><p><strong>Objective: </strong>This study aimed to comprehensively investigate daphnane diterpenoids in the extracts from the different parts (stems, leaves, and fruits) of D. pontica.</p><p><strong>Methods: </strong>An ultra-high-performance liquid chromatography coupled with Q-Exactive hybrid quadrupole Orbitrap mass spectrometer (UHPLC-Q-Exactive-Orbitrap MS) was used for the qualitative analysis of D. pontica. The stems, leaves, and fruits of D. pontica were extracted with diethyl ether. Each extract was then pretreated by a solid phase extraction cartridge and subjected to LC-MS/MS analysis. Detected daphnane diterpenoids were tentatively identified by comparison with an in-house daphnane library, and their chemical structures were estimated in detail by MS/MS fragmentation evaluation.</p><p><strong>Results: </strong>A total of 33 kinds of daphnanes were identified from the different parts of D. pontica, and were classified into three subtypes: daphnane orthoester, polyhydroxy daphnane, and macrocyclic daphnane orthoester. Among them, six daphnanes were postulated to be previously unreported compounds based on MS/MS fragmentation elucidation. Furthermore, the three plant parts showed similar daphnane diterpenoid profiles, with the stems containing the most abundant daphnane diterpenoids.</p><p><strong>Conclusion: </strong>This is the first study to perform qualitative analysis of daphnane diterpenoids systematically and comprehensively in different parts of D. pontica. The results revealed that D. pontica is a plant resource rich in a variety of daphnane diterpenoids.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study on the Mechanism of Raspberry (Rubi fructus) in Treating Type 2 Diabetes Based on UPLC-Q-Exactive Orbitrap MS, Network Pharmacology, and Experimental Validation.","authors":"Xiaoge Wang, Xueyan Zhang, Qiyuan Liao, Xuelin Rui, Rui Wang","doi":"10.1002/pca.3464","DOIUrl":"https://doi.org/10.1002/pca.3464","url":null,"abstract":"<p><strong>Aim: </strong>The aim of this study is to analyze the chemical composition of raspberry using liquid chromatography-mass spectrometry (LC-MS) technology, predict the potential effects of raspberry in treating type 2 diabetes through network pharmacology, and conduct preliminary validation through in vitro experiments.</p><p><strong>Methods: </strong>A Waters CORTECS C18 column (3.0 mm × 100 mm, 2.7 μm) was used; mobile phase A consisted of 0.1% formic acid in water and mobile phase B consisted of 0.1% formic acid in acetonitrile. Gradient elution was performed with full-scan mode in both positive and negative ion modes, covering a mass range of m/z 100-1500. The chemical components of raspberry were analyzed and identified based on secondary spectra from databases and relevant literature. The disease targets related to type 2 diabetes were searched, and protein-protein interaction network analysis as well as gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were conducted on the intersecting targets of the active components of raspberry and the disease. HepG2 cells were used for experimental validation, with high glucose-induced insulin resistance models established. The CCK-8 method was employed to assess the effects of raspberry on cell proliferation, while Western blotting was used to measure the expression of proteins related to the AGE/RAGE signaling pathway.</p><p><strong>Results: </strong>A total of 47 components were identified, including 10 organic acids, 15 flavonoids, 12 phenols, 2 alkaloids, 4 terpenoids, 1 miscellaneous compound, 1 stilbene, 1 steroid and its derivatives, and 1 diterpenoid. Through database screening, seven active components were identified: kaempferol, epicatechin, ellagic acid, crocetin, stigmasterol, fisetin, and isorhamnetin. KEGG and GO results indicated that the therapeutic effects of raspberry on type 2 diabetes may be related to the advanced glycation end product (AGE)- receptor for advanced glycation end product (RAGE) signaling pathway. Establishment of an insulin resistance model in HepG2 cells demonstrated that, compared to the control group, the raspberry treatment group upregulated p53 protein expression while downregulating the expression of RAGE, Akt1, and Caspase-3 proteins.</p><p><strong>Conclusion: </strong>This study preliminarily elucidates that the therapeutic effects of raspberry in treating type 2 diabetes may be mediated through the inhibition of the AGE-RAGE signaling pathway, providing important references for the study of the pharmacological basis and clinical application of raspberry.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142576522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Absolute Quantification of Phenylbutanoids in Zingiber cassumunar Roxb. Rhizome by Quantitative ¹H NMR.","authors":"Boonwiset Seaho, Chatkamon Lekwongphaiboon, Ngampuk Tayana, Wichayasith Inthakusol, Sumet Kongkiatpaiboon, Wiratchanee Mahavorasirikul, Saisuree Prateeptongkum, Nongnaphat Duangdee","doi":"10.1002/pca.3475","DOIUrl":"https://doi.org/10.1002/pca.3475","url":null,"abstract":"<p><strong>Introduction: </strong>Quantitative determination of pharmacologically active constituents in medicinal plants is critical for quality control. Due to the chemical complexity of the crude plant extracts, the presence of interfering compounds is often problematic for the unambiguous quantitation of the designed bioactive compounds. Considering the method of quantification, quantitative NMR spectroscopy (qNMR) has gained substantial popularity as a powerful and effective technique for both qualitative and quantitative analyses of natural products.</p><p><strong>Objective: </strong>The aim of this study is to develop a quantitative NMR method for quantifying the bioactive phenylbutanoids in Zingiber cassumunar rhizome crude extract.</p><p><strong>Methods: </strong>Quantitative ¹H NMR (qHNMR) measurements were performed on a 600 MHz NMR spectrometer using an internal standard for the determination of the absolute quantities of four phenylbutanoids in Z. cassumunar rhizome crude extract.</p><p><strong>Results: </strong>The direct quantification of four characteristic phenylbutanoids, i.e., (E)-1-(3',4'-dimethoxyphenyl)butadiene (DMPBD), (E)-1-(2',4',5'-trimethoxyphenyl)butadiene (TMPBD), (E)-4-(3',4'-dimethoxyphenyl)but-3-en-1-ol, and (E)-4-(3',4'-dimethoxyphenyl)but-3-en-1-yl acetate, in crude extract by qHNMR using an internal standard was achieved, with high specificity and sensitivity. The selected ¹H NMR signals could unambiguously be assigned and did not overlap with other resonances, including the highly similar compounds DMPBD and TMPBD. The method is linear in the concentration range of 0.70-14.52 mg/mL, with a limit of quantification of 0.46-0.68 mg/mL. The RSD values of intraday and interday precisions are in the range of 0.23%-0.74% and 0.29%-0.52%, respectively. The average recoveries are 99.54%-100.18%.</p><p><strong>Conclusions: </strong>A rapid, accurate, and precise method using ¹H NMR for the simultaneous quantitation of four phenylbutanoids in the crude extract of Z. cassumunar rhizome was developed and validated.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142576518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An Integrated Approach to Identify the Q-Markers of Banxia-Houpo Decoction Based on Nontargeted Multicomponent Profiling, Network Pharmacology, and Chemometrics.","authors":"Long Wang, Weigang Wu, Guoxiang Li, Haiyang Chen, Yinyin Fan, Wei Chen, Guifang Zhou, Wenlong Li","doi":"10.1002/pca.3471","DOIUrl":"https://doi.org/10.1002/pca.3471","url":null,"abstract":"<p><strong>Introduction: </strong>The inherent complexity of traditional Chinese medicine (TCM) poses significant challenges in directly correlating quality evaluation with clinical efficacy. Banxia-Houpo Decoction (BHD), a classical TCM formula, has demonstrated efficacy in treating globus hystericus. However, the intricate composition of BHD, which contains both volatile and non-volatile active components, complicates efforts to ensure its consistent quality and clinical effectiveness.</p><p><strong>Objective: </strong>The aim of this study was to introduce an integrated approach that combines non-targeted multicomponent analysis, network pharmacology, and multivariate chemometrics to identify quality markers for the effective quality control of BHD.</p><p><strong>Materials and methods: </strong>First, a nontargeted high-definition MSE method based on ultraperformance liquid chromatography-quadrupole time-of-flight-mass spectrometry (UHPLC-QTOF-MS) was developed for the comprehensive multi-component characterization of BHD. Next, the quality markers of nonvolatile compounds in BHD were identified through network pharmacology analysis. Subsequently, volatile organic compounds (VOCs) in BHD samples were analyzed via headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) and headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS). Finally, the orthogonal partial least squares discriminant analysis (OPLS-DA) model was applied to screen for potential markers.</p><p><strong>Results: </strong>Based on in-house library-driven automated peak annotation and comparison with 25 reference compounds, 128 components were identified for the first time. Additionally, honokiol, magnolol, magnoflorine, 6-gingerol, rosmarinic acid, and adenosine were preliminarily identified as potential quality markers for BHD through network pharmacology analysis. By employing two complementary techniques, HS-SPME-GC-MS and HS-GC-IMS, a total of 145 volatile compounds was identified in the BHD samples. Four potential differential VOCs in the BHD samples were further identified based on the variable importance in projection (VIP ≥ 1.5) using HS-GC-IMS combined with chemometric analysis.</p><p><strong>Conclusion: </strong>In conclusion, this study not only contributes to establishing quality standards for BHD but also offers new insights into quality assessment and identification in the development of classical formulations enriched with volatile components.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142576519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a Spectrophotometric Flow-Based System for the Determination of Total Polyphenol Content in Legume Flours.","authors":"Jazmín Osorio, Tânia C F Ribas, Marta W Vasconcelos, António O S S Rangel","doi":"10.1002/pca.3473","DOIUrl":"https://doi.org/10.1002/pca.3473","url":null,"abstract":"<p><strong>Introduction: </strong>Conventional nutritional characterization of legume flours comprises costly and laborious analytical methods for nutrient quantification that establish the quality of seeds, including their macronutrient quantification, fiber, mineral, antioxidant content, and more. The quantification of total polyphenol content (TPC) in legumes is performed using different analytic methods, namely the Folin-Ciocalteu (FC) method, which is lengthy and employs potentially toxic reagents. Additionally, it is time-consuming and prone to human error if carried out in a conventional batch mode.</p><p><strong>Objective: </strong>To develop a semi-automatic method for a faster, greener, and more precise TPC quantification, resorting to flow injection analysis (FIA).</p><p><strong>Methods: </strong>The development of the FIA method was based on the FC method. The flow manifold was structured by performing an array of preliminary studies, which led to the establishment of the method that displayed the highest sensitivity (highest slope of the calibration curve). The method was applied to determine the TPC in various legume flours.</p><p><strong>Results: </strong>This novel method resulted in a throughput of 1 analysis per minute, allowing to analyze 20 samples in triplicate within an hour, with a LOD of 4.32 mg L^-1, a LOQ of 14.4 mg L^-1, and an RSD of 4.4%. The results calculated from the proposed FIA method agreed with those of the reference procedure.</p><p><strong>Conclusions: </strong>By using the FIA system, a lower consumption of reagents was observed. Additionally, as there is no need to reach chemical equilibrium, a high throughput has been achieved, resulting in a faster and greener method for the determination of polyphenols in various types of legumes.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142558412","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"At-Line LC-QTOF-ESI-MS/MS Fractionation of Impatiens balsamina Linn. Coupled With a Simple DPPH for Rapid Identification and Guided Isolation of Antioxidant.","authors":"Jukkarin Srivilai, Nitra Nuengchamnong, Nantaka Khorana, Nakuntwalai Wisidsri, Suradwadee Thungmungmee, Patteera Aoonboontum, Krittanon Sasea, Piyakaset Suksathan, Tammanoon Rungsang, Kornkanok Ingkaninan, Lapatrada Mungmai","doi":"10.1002/pca.3461","DOIUrl":"https://doi.org/10.1002/pca.3461","url":null,"abstract":"<p><strong>Introduction: </strong>Reactive oxygen species (ROS) and ultraviolet (UV) light are significant factors to impair skin disorders. Impatiens balsamina Linn. (IB), a traditional Chinese and Thai herbal medicine, has long been used to treat skin and nail diseases, potentially due to its radical-scavenging properties. However, specific antioxidant compounds in IB have not been well defined.</p><p><strong>Objective: </strong>This work aims to rapidly identify, target, and isolate antioxidant biomarkers in IB using at-line LC-ESI-QTOF-(MS/MS) coupled with a simple DPPH assay and comprehensively investigate the antioxidant activities of IB extract and isolated biomarker.</p><p><strong>Methodology: </strong>Following liquid chromatography (LC), the eluent of IB extract was split into two streams (9:1 ratio). The majority was fractionated for DPPH assay in 96-well plates, whereas 10% underwent chemical identification using ESI-QTOF-MS. Antioxidants in IB were identified, targeted, and promptly isolated through transfer from analytical LC to preparative HPLC. IB and the isolated biomarkers were evaluated for antioxidant effects using various antiradical assays and in suppressing ROS induced by UV in skin cells, keratinocytes, and fibroblasts.</p><p><strong>Results: </strong>Thirty-one chemical constituents were identified, with four tentatively identified as potent antioxidants. Kaempferol emerged as a potential antioxidant biomarker in IB, exhibiting superior antioxidant activity in various in vitro assays compared with positive controls. Both IB extract and kaempferol effectively reduced UVB-induced ROS in skin cells.</p><p><strong>Conclusion: </strong>This study represents the first comprehensive identification of antioxidants and chemical constituents in IB, pinpointing kaempferol as a key antioxidant biomarker. Its rapid identification using at-line techniques holds promise for advancing bioactive compound discovery in herbal medicine.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142522597","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In-Syringe Vortex-Assisted Liquid-Liquid Microextraction Based on Natural Deep Eutectic Solvent for Simultaneous Determination of the Two Anticancer Polyphenols Chrysin and Resveratrol.","authors":"Maha Mohammad Abdel-Monem, Mohamed I Walash, Asmaa Kamal El-Deen","doi":"10.1002/pca.3460","DOIUrl":"https://doi.org/10.1002/pca.3460","url":null,"abstract":"<p><p>The simultaneous determination of multiple anticancer drugs in combination therapy poses a significant analytical challenge due to their complex nature and low concentrations. In this study, we propose an in-syringe vortex-assisted liquid-liquid microextraction (IS-VA-LLME), based on a green natural deep eutectic solvent (NaDES) for the simultaneous determination of two coadministered anticancer drugs (resveratrol and chrysin) prior to the HPLC-UV analysis, for the first time. The key parameters affecting the extraction efficiency, such as extraction solvent, vortex time, pH, and ionic strength were optimized. Under optimal conditions, the method demonstrates good linearity over the range of 0.05-15.0 μg/mL for RVT and 0.50-15.0 μg/mL for CHR with low limits of detection (LODs) of 16.78 and 161.60 ng/mL for RVT and CHR, respectively, confirming the high sensitivity of the method. The interday and intraday precision values, expressed as %RSDs, are below 2.0%, indicating good repeatability and reproducibility. Furthermore, the proposed method could be efficiently applied for the determination of the two drugs in human plasma and river water. The obtained results show satisfactory % recoveries (97.80%-102.04%), highlighting the accuracy and reliability of the developed method. The sustainability of the method was comprehensively evaluated using seven different tools. In conclusion, the developed IS-VA-LLME-NaDES allows for enhanced extraction efficiency, reduced extraction time, and improved recovery of the target analytes. This method holds great promise for applications in clinical and environmental research, enabling the precise quantification of these anticancer drugs in complex matrices.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142522598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quality Evaluation of Kidney Tea Granules From Different Origins Based on TLC, HPLC Fingerprinting, and Quantitative Analysis Combined With Chemical Pattern Recognition.","authors":"Yangling Li, Ying Su, Yongjuan Liang, Fangchan Li, Ning Lin, Lin Jiang, Qinghua Lin, Qing Chen","doi":"10.1002/pca.3458","DOIUrl":"https://doi.org/10.1002/pca.3458","url":null,"abstract":"<p><strong>Introduction: </strong>Kidney tea is an essential herbal medicine. It is widely used to treat conditions such as urinary stones, gallstones, and rheumatoid arthritis. There is currently no standardized or widely accepted research strategy for evaluating the quality of kidney tea granules (KTGs) after granulation.</p><p><strong>Objectives: </strong>In this study, we aim to establish a comprehensive strategy for evaluating the quality of KTGs produced from different sources of kidney tea.</p><p><strong>Methods: </strong>A TLC combined with HPLC method was established to identify the chemical components in KTGs, and HPLC method was used to determine the contents of rosmarinic acid of KTGs. In order to distinguish samples and identify differential components, similarity analysis, hierarchical cluster analysis (HCA), principal component analysis (PCA), and orthogonal partial least squares discriminant analysis (OPLS-DA) were conducted.</p><p><strong>Results: </strong>TLC and HPLC detection confirmed three chemical components of KTGs, which are rosmarinic acid, caffeic acid, and lithospermic acid. HPLC fingerprint analysis revealed a total of seven common peaks in 15 batches of KTGs. Similarity analysis showed that the similarity of all 15 batches of KTGs was greater than 0.969. The peak areas of the seven common peaks were identified by chemical pattern recognition, and the results showed that most of the KTGs from different origins were clustered together, with small differences between them. The PCA and OPLS-DA results showed that two principal components can represent 82.638% of the common peaks of KTGs, among which peak 5 represents rosmarinic acid, which is the main differential biomarker of KTGs from different regions. Quantitative analysis of rosmarinic acid in KTG samples was performed using HPLC fingerprint conditions and the content of rosmarinic acid in 15 batches of KTGs samples was measured to be between 8.01-14.61 mg/g.</p><p><strong>Conclusion: </strong>This study combines TLC, HPLC, and chemometrics to establish a stable and reliable method that can quickly and effectively identify the components of KTGs, accurately quantify known components in KTGs, and provide reference for the quality evaluation of KTGs.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142505895","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rapid Identification of Medicinal Polygonatum Species and Predictive of Polysaccharides Using ATR-FTIR Spectroscopy Combined With Multivariate Analysis.","authors":"Yue Wang, Zhimin Li, Wanyi Li, Yuanzhong Wang","doi":"10.1002/pca.3459","DOIUrl":"https://doi.org/10.1002/pca.3459","url":null,"abstract":"&lt;p&gt;&lt;strong&gt;Introduction: &lt;/strong&gt;Medicinal Polygonatum species is a widely used traditional Chinese medicine with high nutritional value, known for its anti-fatigue properties, enhancement of immunity, delays aging, improves sleep, and other health benefits. However, the efficacy of different species varies, making the quality control of medicinal Polygonatum species increasingly important. Polysaccharides are important in medicinal Polygonatum species because of their potential functional properties, such as antioxidation, hypoglycemia, protection of intestinal health, and minimal toxicological effects on human health, as well as high polysaccharide levels.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Objective: &lt;/strong&gt;This study developed a qualitative medicinal Polygonatum species model and a polysaccharides predictive model based on attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) combined with a multivariate analysis approach.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Materials and methods: &lt;/strong&gt;ATR-FTIR spectral information of 334 medicinal Polygonatum species samples was collected and the spectral information of different modes was analyzed. The ATR-FTIR spectral differences of three medicinal Polygonatum species were studied by multivariate analysis combined with four spectral preprocessing and three variable selection methods. For the prediction of polysaccharides in Polygonatum kingianum Collett & Hemsl. (PK), we initially determined the actual content of 110 PK polysaccharide samples using the anthrone-sulfuric acid method, then established partial least squares regression (PLSR) and kernel PLSR models in conjunction with attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Results: &lt;/strong&gt;In the visualization analysis, the orthogonal partial least squares-discriminant analysis (OPLS-DA) model based on second-order derivative (SD) preprocessing was most suitable for medicinal Polygonatum species species binary classification, spectral differences between Polygonatum cyrtonema Hua (PC) and other species are evident; in the hard modeling, SD preprocessing improves the accuracy of non-deep learning models for the classification of three medicinal Polygonatum species. In contrast, residual neural network (ResNet) models were the best choice for species identification without preprocessing and variable selection. In addition, the partial least squares regression (PLSR) model and Kernel-PLSR model can quickly predict PK polysaccharides content, among them, the Kernel-PLSR model with SD pretreatment has the best prediction performance, residual prediction deviation (RPD) = 7.2870, Rp = 0.9905.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Conclusion: &lt;/strong&gt;In this study, we employed ATR-FTIR spectroscopy and various treatments to discern different medicinal Polygonatum species. We also evaluated the effects of preprocessing methods and variable selection on the prediction of PK polysaccharides by PLSR and Kernel-PLSR models. Among them, the ResNet m","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142472421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of Rheological Properties of Molten Materials for Dripping Pills Based on Imaging Monitoring.","authors":"Ying Tian, Hang Chen, Jie Zhao, Geng Tian, Haibin Qu","doi":"10.1002/pca.3457","DOIUrl":"https://doi.org/10.1002/pca.3457","url":null,"abstract":"<p><strong>Introduction: </strong>Rheological properties, as critical material attributes (CMAs) of solid dispersion drugs such as dripping pills, affect the melting, dispersion, and solidification. Therefore, characterization and assessments of rheological properties in the pharmaceutical process are important in enhancing drug stability and bioavailability.</p><p><strong>Objectives: </strong>The study aimed to develop a method for analyzing the rheology of molten materials, assessing their consistency and how rheological properties affect the dripping process and pills quality.</p><p><strong>Materials and methods: </strong>The rheological behavior of molten materials composed of Ginkgo biloba leaf extract (GBE) and polyethylene glycol (PEG) 4000 was characterized. Batch consistency of molten materials was evaluated. Image monitoring technology was utilized to capture and process images of the droplet formation process. We established the relationship between the rheological properties of molten materials and various attributes.</p><p><strong>Results: </strong>The quality consistency of molten materials was evaluated, with 12 batches showing similarity above 0.8. The MLR models showed strong correlations (R² > 0.80) between rheological properties and evaluation attributes. The rheological properties, including consistency coefficient, flow index, and viscosity at 80°C, were identified as critical rheological properties of the molten materials. Rheological property differences of molten materials have an impact on the morphology of droplet and quality performance.</p><p><strong>Conclusion: </strong>A rheological method was established, enabling quality consistency evaluation of molten materials in dripping pills. This study revealed the influence of rheological properties on droplet formation process and dripping pills quality, providing a reference for researches on material attributes control of other traditional Chinese medicine dripping pills.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142392471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}