FOOD CHEMISTRY
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2020
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IF 6.306
Chaonan Su,Caihong Li,Kang Sun,Wenjing Li,Rongxia Liu
Walnut leaves are rich in phenolic components with antibiotic and antioxidative effects. However, few studies have reported the quantitative analysis of active components in walnut leaf. In this study, a novel method for quantifying the active components in walnut leaves was developed by combining ultra-high performance liquid chromatography-hybrid quadrupole-Orbitrap high-resolution mass spectrometry (UHPLC-Q-Orbitrap HRMS) with quantitative analysis of multi-components by a single marker (QAMS). In total, 13 bioactive components were analyzed by a single marker, quercetin. To evaluate the accuracy of this method, an auxiliary quantification method with 13 reference standards was established and validated. The standard method differences (SMDs) of the quantification results between QAMS and the auxiliary method were lower than 20%, indicating that the QAMS method can accurately determine the active components in walnut leaves. This method can provide a reference to address the absence of reference standards for analyzing other foods and herbs.
研究领域:
植物化学
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分析化学
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药学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FUEL
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2025
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IF 7.5
Yan Zhang,Yaqi Wang,Zhengyu Chen,Quan Shi,Linzhou Zhang
Pyrolysis has emerged as a key approach for converting plastic waste into valuable resources. However, this process is an extremely complex reaction system, and the molecular conversion behavior and pathways have not been fully understood. This study systematically investigated the thermal pyrolysis of polypropylene (PP) over a temperature range of 420–500 °C, and the composition of PP pyrolysis oils was analyzed using Ag + complexation electrospray ionization high-resolution Orbitrap mass spectrometry. The results indicate that the pyrolysis oils are primarily composed of mono-olefins and diolefins at lower temperature and pressure, with a three-carbon repeating unit. Secondary reactions intensified at elevated temperatures and pressure, progressively converting heavy olefins to polycyclic aromatics. The results of mass spectrometry analysis were compared with gas chromatography showing significant advantages, and were in good agreement with the molecular structure information provided by nuclear magnetic resonance hydrogen spectroscopy and Fourier transform infrared spectroscopy. Furthermore, the PP pyrolysis pathways at varying temperatures were proposed showing the full pathway of cracking and aromatization.
研究领域:
环境科学
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化学工程
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分析化学
✓ 已验证
产品关联
DOI
高影响因子
Natural Product Communications
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2024
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IF 1.5
Shen-long Yan,Kai-lin Li,Qing-rui Yang,Kai-quan Yu,Ling Liu,Qing Li,Lin-wen Wen,Cong Huang,Hui Li,Yan-nan Liu
ObjectiveTo further explore the unknown chemical composition and aimed to develop a reliable strategy for characterizing compounds in Rhodobryum roseum (R. roseum).MethodsThis study employed an efficient, high-sensitivity, and high-resolution analysis method. The method utilized UHPLC-Q-Exactive Orbitrap MS, along with trace data acquisition mode (parallel reaction monitoring scanning, PRM), and multiple data processing methods.ResultsA total of 77 chemical substances were identified in R. roseum, including 16 amino acids, 33 organic acids including 6 aromatic acids, 8 phenolics compounds, 2 flavonoid glycosides, 4 flavonoids and 14 other compounds including 4 fatty alcohols by comparing with reference substances, secondary characteristic ion fragments, public databases, and literature. Among these, 74 compounds were found in this plant for the first time.ConclusionThis result significantly expands the knowledge of the chemical constituents of R. roseum and contributes to the understanding of its active constituents for quality control.
研究领域:
植物化学
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分析化学
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药用植物学
✓ 已验证
DOI
高影响因子
Journal of Food Measurement and Characterization
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2024
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IF 2.9
Wang Jin,Ren Qiao,Zhou Houqin,He Chenghao,Huang Qinwan
Red ginseng, a processed product of ginseng, has been shown to possess various pharmacological effects. To investigate the changes in ginsenosides during the processing of ginseng into red ginseng and to visualize their spatial distribution characteristics in tissues, ultra-high performance liquid chromatography coupled with hybrid quadrupole-orbitrap high-resolution mass spectrometry (UPLC-Q-Orbitrap HRMS) was used to detect and identify the extracts of ginseng and red ginseng. Matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI) was used to visually analyze the spatial distribution and temporal changes of prototype ginsenosides and their metabolites in ginseng. The UPLC-Q-Orbitrap HRMS results showed the identification of 42 major ginsenosides in both ginseng and red ginseng. Additionally, PCA and OPLS-DA analyses identified the processing-related markers for ginseng and red ginseng. During the processing of ginseng into red ginseng, the content of protopanaxadiol ginsenosides decreased (Rb1, Rc, Rd, etc.), while the types and content of rare ginsenosides increased (Rg3, Rg5, Rh1, etc.). The MALDI-MSI tissue distribution results demonstrated that ginsenosides in ginseng were mainly distributed in the cambium and phloem, while the processing led to the transformation of ginsenosides and an increase in distribution in the xylem and medulla. This study comprehensively reveals the chemical diversity and dynamic transformation patterns during the processing of ginseng, providing more substantial foundational information for research on red ginseng processing techniques. The transformation of these rare ginsenosides also indicates that ginseng is more beneficial for pharmacological applications such as anti-tumor, anti-allergic, and liver protection after being processed into red ginseng. Graphical abstract
研究领域:
药用植物学
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分析化学
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中药学
✓ 已验证
产品关联
DOI
高影响因子
Current Research in Food Science
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2024
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IF 6.2
Weibo Lu,Yunyan Li,Lijun Ge,Honghai Wang,Ting Liu,Qiaoling Zhao,Zhujun Mao,Jingjing Liang,Pingya Wang,Kang Chen,Jing Xue,Qing Shen
The authenticity of fish products has become a widespread issue in markets due to substitution and false labeling. Lipidomics combined with chemometrics enables the fraudulence identification of food through the analysis of a large amount of data. This study utilized ultra-high-performance liquid chromatography (UHPLC)-QE Orbitrap MS technology to comprehensively analyze the lipidomics of commercially available basa catfish and sole fish. In positive and negative ion modes, a total of 779 lipid molecules from 21 lipid subclasses were detected, with phospholipid molecules being the most abundant, followed by glycerides molecules. Significant differences in the lipidome fingerprinting between the two fish species were observed. A total of 165 lipid molecules were screened out as discriminative features to distinguish between basa catfish and sole fish, such as TAG(16:0/16:0/18:1), PC(14:0/22:3), and TAG(16:1/18:1/18:1), etc. This study could provide valuable insights into authenticating aquatic products through comprehensive lipidomics analysis, contributing to quality control and consumer protection in the food industry.
研究领域:
食品科学
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分析化学
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生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
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2022
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IF 9.231
Jinxia Dai,Hui Lin,Yuning Pan,Yanmin Sun,Ye Wang,Jun-qin Qiao,Hong-zhen Lian,Chun-xiang Xu
Chlorpromazine (CPZ) is abused in animal husbandry and can be extensively metabolized in humans and animals. However, the actual monitoring mainly focuses on the parent compound but lacks attention to its metabolites. A method was developed and validated firstly for identification and determination of CPZ and its four major metabolites in animal-derived foods using ultrahigh-performance liquid chromatography coupled with quadrupole-Orbitrap mass spectrometry in combination with QuEChERS preparation method. Satisfactory recoveries of analytes spiked in fish and pork samples ranged from 72 to 117 %, and limits of quantification were 2.0 and 1.0 μg kg −1 for fish and pork samples respectively. Moreover, through the hydrolysis experiments of CPZ, its hydrolysates, such as CPZ-sulfoxide, CPZ- N -oxide and CPZ-sulfoxide- N -oxide, were identified as potential risk compounds. The developed method has been successfully applied to the determination of CPZ and its metabolites in actual commercial samples, as well as to the screening of other CPZ-related risk compounds.
研究领域:
食品安全
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分析化学
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药理学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
INDUSTRIAL CROPS AND PRODUCTS
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2021
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IF 5.645
Caihong Li,Yan Zhao,Wenjing Li,Rongrong Xing,Jing Lu,Rongxia Liu
Euodiae Fructus (EF, the fruit of Tetradium ruticarpum ) belongs to the family Rutaceae which has a complex genetic background, making classification a challenge. In order to classify the three closely related cultivars (small flower EF, medium flower EF, and big flower EF) and simplify the identification procedure in the future, an approach integrating ultra-high performance liquid chromatography-ultraviolet spectrum-hybrid quadrupole-Orbitrap high resolution mass spectrometry (UHPLC-UV-Q-Orbitrap HRMS) with machine learning algorithms was developed. Orthogonal partial least squares-discriminant analysis (OPLS-DA) and random forest (RF) were used to assort the processed EF products and select the chemical markers to differentiate among the three EF cultivars, respectively. Then the thresholds of classification were determined using the eXtreme Gradient Boosting (XGboost) model based on the quantitative data of chemical markers by the UHPLC-Q-Orbitrap HRMS. The results demonstrated that the approach successfully discriminated among three closely related cultivars of EF, and five chemical markers (neochlorogenic acid, (+)-catechin, chlorogenic acid, dehydroevodiamine, and limonin) were selected. Thresholds were obtained to classify the three cultivars. If the content of neochlorogenic acid was greater than 7.52 mg/g, the sample belonged to small flower EF, otherwise, it belonged to medium flower EF or big flower EF. Furthermore, if the content of dehydroevodiamine was greater than 3.84 mg/g, the sample was medium flower EF, otherwise, it was big flower EF. In general, this research provides a novel strategy for the discrimination of Euodiae Fructus cultivars to avoid misapplication and possible side effects.
研究领域:
药学
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分析化学
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植物学
✓ 已验证
产品关联
DOI
高影响因子
FOOD CHEMISTRY
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2024
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IF 8.5
Xiaomin Yang,Mengjie Zhang,Anastasios Koidis,Xiaodong Liu,Chuangzhong Guo,Zhenlin Xu,Xiaoqun Wei,Hongtao Lei
Currently, the identification and quantification of complex adulteration of high-value vegetable oils are still challenging. In this study, the extreme vertex design method was adopted to design representative multivariate adulterated camellia oil samples. Thereafter, 11 characteristic lipid species were identified by considering the statistically significant difference and categorical contribution. A discriminant method and linear regression model were established based on 11 key lipids. The accuracy rate of the model was 100 %, which could correctly discriminate the camellia oil with an adulteration ratio as low as 2.5 %. The root mean square error (RMSE) of the regression equation was close to 0, and the coefficient of determination (R 2 P ) was 0.9054. This method has been successfully applied to commercially available samples for validation purposes, detecting 27.3 % of camellia oil adulteration. Overall, the results indicate that the discriminating method and content prediction model can provide a potential strategy for authentication of multivariate vegetable oils.
研究领域:
食品科学
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分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF ETHNOPHARMACOLOGY
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2020
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IF 3.69
Rongxia Liu,Chaonan Su,Yumeng Xu,Kangle Shang,Kang Sun,Caihong Li,Jing Lu
Ethnopharmacological relevance Walnut leaf (WL) is a hypoglycemic herbal medication with blood glucose-lowering activity that can affect diabetes mellitus (DM). However, the active components of WL and the mechanisms by which these compounds affect DM are unclear. Aim of study This study aimed to determine these effective ingredients and elucidate the potential mechanisms by which they affect DM via ultra-high performance liquid chromatography-hybrid quadrupole-Orbitrap high-resolution mass spectrometry (UHPLC-Q-Orbitrap HRMS) coupled with network pharmacology analysis. Materials and methods First, UHPLC-Q-Orbitrap HRMS was utilized to identify components of WL. Second, the putative targets of the components were identified and predicted based on chemical similarity and online databases. Third, the key candidate targets and potential active components were identified through topological analysis of a component-disease target interaction network. Finally, interactions between active components and therapeutic targets were confirmed by molecular docking analysis. Results One hundred and thirty components were identified in WL, among which 38 were considered potentially bioactive, as they showed hypoglycemic effects. Among these 38, 8 key active components possessed high similarities and shared 4 targets with approved drugs. These findings were confirmed by molecular docking analysis. Conclusion The approach combining UHPLC-Q-Orbitrap HRMS with network pharmacology analysis is a rapid and effective tool to identify potentially bioactive constituents in medicinal plants and prescriptions.
研究领域:
中药学
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代谢组学
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生物信息学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
ENVIRONMENTAL POLLUTION
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2025
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IF 7.3
Haixia Jin,Yong Wang,Junning Liu,Qun Gao,Jing Ji,Geyu Liang,Xiaoxia Gu,Kai Luo
Considering only parent polycyclic aromatic hydrocarbons (PAHs), such as benzo(a)pyrene as a representative compound, may underestimate the carcinogenic risk of polycyclic aromatic compounds (PACs). Nitrated polycyclic aromatic hydrocarbons (nitro-PAHs), known for their higher toxicity relative to parent PAHs, are widely present in the environment. In this study, a novel, highly sensitive, and accurate method utilizing ultra-performance liquid chromatography coupled with hybrid quadrupole Orbitrap high resolution MS (Q-Orbitrap-HRMS) was developed to quantify 15 amino-PAHs, which are metabolites of nitro-PAHs, in human urine samples. Our analysis revealed the presence of 10 out of the 15 targeted amino-PAHs in urine samples obtained from adults residing in Nanjing, China. The cumulative concentrations of the 10 amino-PAHs (∑ 10 amino-PAHs) in each urine sample ranged from not detected (ND) to 19.12 ng/mL, with mean and median concentrations of 2.85 and 2.09 ng/mL, respectively. Risk assessment using the potency equivalency factor (PEF) indicated that the mean estimated cancer risks for 1,6-dinitropyrene and 1,8-dinitropyrene, two dinitro-PAHs classified by the International Agency for Research on Cancer (IARC) as possibly carcinogenic to humans (Group 2B), were 2.96 × 10 −4 and 4.93 × 10 −5 , respectively, exceeding the commonly accepted risk threshold of 1 × 10 −6 , and indicating a potential public health concern. Overall, this study established a robust method for the identification and quantification of amino-PAHs in urine samples, highlighting the presence of nitro-PAHs, particularly dinitro-PAHs, in the human body and their significant yet often overlooked carcinogenic potential, necessitating further investigation and attention.
研究领域:
环境科学
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分析化学
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毒理学
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公共卫生
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质谱分析
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
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2024
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IF 8.5
Lingping Hu,Yin Zhu,Hongwei Zhang,Xiaomei Zhang,Yujin Li,Qian Yao,Qiang Cai,Yaqin Hu
Food fraud is common in the tuna industry because of the economic benefits involved. Ensuring the authenticity of tuna species is crucial for protecting both consumers and tuna stocks. In this study, GC-Q-TOF and UPLC-Q/Orbitrap mass spectrometry-based metabolomics were used to investigate the metabolite profiles of three commercial tuna species (skipjack tuna, bigeye tuna and yellowfin tuna). A total of 22 and 77 metabolites were identified with high confidence using GC-Q-TOF and UPLC-Q/Orbitrap mass spectrometry , respectively. Further screening via chemometrics revealed that 38 metabolites could potentially serve as potential biomarkers. Hierarchical cluster analysis showed that the screened metabolite biomarkers successfully distinguished the three tested tuna species. Furthermore, a total of 27 metabolic pathways were identified through enrichment analysis based on the Kyoto Encyclopaedia of Genes and Genomes (KEGG) pathways.
研究领域:
食品科学
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代谢组学
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生物信息学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
International Journal of Analytical Chemistry
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2019
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IF 1.682
Lianghong Liu,Lian Zhu,Kaiyan Gong,Xinjun Zhi,Ying Guan,Wei Cai
Duhaldea nervosa (D. nervosa) has been used for treatment of bone fracture by external use. Thus, the percutaneous absorption was crucial to the effect of D. nervosa, especially the constituents of percutaneous absorption. However, the constituents in vivo were never investigated to date. In this study, an efficient method was developed for the identification of constituents of percutaneous absorption using UHPLC-Q-Exactive Orbitrap MS and microdialysis technique. A total of 20 constituents including 15 chlorogenic acid analogues, 3 amino acids, and 2 organic acids were unambiguously or tentatively identified based on high-resolution mass data including MS and MS2, chromatography retention time, and bibliography data. To the best of our knowledge, this is the first study to report the constituents of percutaneous absorption from D. nervosa, which will be very helpful for understanding the bioactive compounds and quality control.
研究领域:
药理学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）