FOOD CHEMISTRY
·
2018
·
IF 4.946
MengTing Zhu,Ting Shi,Yi Chen,ShuHan Luo,Tuo Leng,YangLing Wang,Cong Guo,MingYong Xie
A rapid method for the determination of fatty acid (FA) composition in camellia oils was developed based on the 1 H NMR technique combined with partial least squares (PLS) method. Outliers detection, LVs optimization and data pre-processing selection were explored during the model building process. The results showed the optimal models for predicting the content of C18:1, C18:2, C18:3, saturated, unsaturated, monounsaturated and polyunsaturated FA were achieved by Pareto scaling (Par) pretreatment, with correlation coefficient ( R 2 ) above 0.99, the root mean square error of estimation and prediction (RMSEE, RMSEP) lower than 0.954 and 0.947, respectively. Mean-centering (Ctr) was more suitable for the model of C16:0 and C18:0 with the best performance indicators ( R 2 ≥ 0.945, RMSEE ≤ 0.377, RMSEP ≤ 0.212). This study indicated that 1 H NMR has the potential to be applied as a rapid and routine method for the analysis of FA composition in camellia oils.
研究领域:
食品科学
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分析化学
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产品关联
DOI
PubMed
高影响因子
CHEMICAL PAPERS
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2022
·Vol. 76
·期 9
·5819-5825
·
IF 2.146
Lin Yuan,Li Xin Kang,Yan Jia Ying,Lei Ying Lin,Chen Jing,Li Bao Qiong
A sample and effective approach for quantitative determination of the prohibited component named psoralen in cosmetics was proposed on the basis of emission-excitation fluorescence matrix (EEFM) coupled with N-PLS method. The standard samples were divided into the calibration set and prediction set; the N-PLS model was established on the calibration set and the predictive ability of the established model was validated by prediction set. In this regard, some statistical parameters and figures of merit, such as correlation coefficient of calibration ( \(R_{{\text{c}}}^{2}\) ) and prediction ( \(R_{{\text{p}}}^{2}\) ), root mean square error of calibration ( RMSEC ) and prediction ( RMSEP ), and recovery were investigated to evaluate the performance of proposed method. The N-PLS model developed on the EEFM showed \(R_{c}^{2}\) and \(R_{{\text{p}}}^{2}\) of 0.9951 and 0.9982, respectively, and showed RMSEC and RMSEP of 1.5636 and 2.7618, respectively, demonstrating the established model has good linearity and predictive ability. Moreover, the recovery rates in the range of 105.40–123.61% demonstrated that the proposed strategy has good accuracy. Finally, the established model applied to the real cosmetic samples showed that the psoralen was not detected, and the obtained results were in accordance with those of the validated gas chromatography method. The satisfactory results indicated that EEFM combined with the N-PLS method can be employed as a reliable tool for quality monitoring of cosmetic products.
研究领域:
分析化学
·
化妆品科学
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DOI
高影响因子
TALANTA
·
2024
·
IF 5.6
Yongsheng Zhang,Jian Yuan,Rui Gao,Yang Zhao,Zefu Ye,Zhujun Zhu,Peihua Zhang,Lei Zhang,Wangbao Yin,Suotang Jia
Ash content, as a crucial indicator of coal quality, its rapid and accurate determination is pivotal to improve the energy utilization of coal and reduce environmental pollution. Traditional spectroscopic methods face significant challenges in acquiring accurate information from coal samples due to the notorious matrix effects arising from their complex composition, vast molecular structure, and diverse coal types. In this study, the feasibility of total reflection X-ray fluorescence (TXRF) combined with partial least squares (PLS) for the determination of coal ash was firstly investigated based on the TXRF being unaffected by matrix effects. Firstly, coal samples were prepared as suspensions, and the effects of sample particle size and different dispersants on the results of TXRF analyses were evaluated. The accuracy and applicability of the chosen sample preparation strategies were further validated using inductively coupled plasma mass spectrometry (ICP-MS) and two certified reference materials (CRMs). Subsequently, based on the analysis of 19 coal samples, the impact of three different predictive variables on the performance of the PLS model was investigated: (a) TXRF full spectrum normalized by the net intensity of the internal standard; (b) net intensity of characteristic peaks for 12 elements (Al, Si, K, Ca, Ti, Fe, Cr, Mn, Cu, Ni, and Sr) normalized by the net intensity of the internal standard; (c) concentrations of the aforementioned 12 elements. The results demonstrate that the PLS model constructed usingthe TXRF full spectrum normalized by the net intensity of the internal standard exhibits the best predictive capabilities, with the determination coefficient of calibration set (R 2 ) and mean square error (MSE) of the prediction set reaching 0.9736 and 0.99 %, respectively. Moreover, the measurement accuracy of this model was six times greater than that obtained with traditional X-ray fluorescence (XRF). Presented analytical results display the possibilities of combining TXRF with PLS for coal quality evaluation.
研究领域:
分析化学
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环境科学
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能源资源
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2023
·
IF 3.4
Xiao-Jie Ouyang,Jia-Qi Li,Yong-Qi Zhong,Min Tang,Jiang Meng,Yue-Wei Ge,Sheng-Wang Liang,Shu-Mei Wang,Fei Sun
Typhae Pollen (TP) and its carbonized product (carbonized Typhae Pollen, CTP), as cut-and-dried herbal drugs , have been widely used in the form of slices in clinical settings. However, the two drugs exhibit a great difference in terms of their clinical efficacy, for TP boasts an effect of removing blood stasis and promoting blood circulation, while CTP typically presents a hemostatic function. Since the active ingredients of CTP, so far, still remain unclear, this study aimed at identifying the active ingredients of CTP by spectrum-effect relationship approach coupled with multi-block partial least squares (MBPLS), partial least squares (PLS), and support vector machine (SVM) algorithms. In this study, the chemical profiles of a series of CTP samples which were stir-fried for different duration (denoted as CTP0∼CTP9) were firstly characterized by UHPLC-QE-Orbitrap MS. Then the hemostatic effect of the CTP samples was evaluated from the perspective of multiple parameters—APTT, PT , TT, FIB , TXB 2 , 6-keto-PGF1α, PAI-1 and t-PA—using established rat models with functional uterine bleeding . Subsequently, MBPLS, PLS and SVM were combined to perform spectrum-effect relationship analysis to identify the active ingredients of CTP, followed by an in vitro hemostatic bioactivity test for verification. As a result, a total of 77 chemical ingredients were preliminarily identified from the CTP samples, and the variations occurred in these ingredients were also analyzed during the carbonizing process. The study revealed that all the CTP samples, to a varying degree, showed a hemostatic effect, among which CTP6 and CTP7 were superior to the others in terms of the hemostatic effect. The block importance in the projection (BIP) indexes of MBPLS model indicated that flavonoids and organic acids made more contributions to the hemostatic effect of CTP in comparison to other ingredients. Consequently, 9 bioactive ingredients, including quercetin-3- O -glucoside, kaempferol-3- O -rutinoside, quercetin , kaempferol , isorhamnetin , 2-methylenebutanedioic acid, pentanedioic acid , benzoic acid and 3-hydroxybenzoic acid, were further identified as the potential active ingredients based on PLS and SVM models as well as the in vitro verification. This study successfully revealed the bioactive ingredients of CTP associated with its hemostatic effect, and also provided a scientific basis for further understanding the mechanism of TP processing. In addition, it proposed a novel path to identify the active ingredients for Chinese herbal medicines.
研究领域:
药理学
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分析化学
·
中药学
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生物信息学
·
止血
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产品关联
DOI
PubMed
高影响因子
Journal of Spectroscopy
·
2016
·
IF 0.814
Tong Wu,Hui Chen,Zan Lin,Chao Tan
Melamine is a nitrogen-rich substance and has been illegally used to increase the apparent protein content in food products such as milk. Therefore, it is imperative to develop sensitive and reliable analytical methods to determine melamine in human foods. Current analytical methods for melamine are mainly chromatography-based methods, which are time-consuming and expensive and require complex pretreatment and well-trained technicians. The present paper investigated the feasibility of using near-infrared (NIR) spectroscopy and chemometrics for identifying and quantifying melamine in liquor milk. A total of 75 samples were prepared. Uninformative variable elimination-partial least square (UVE-PLS) and partial least squares-discriminant analysis (PLS-DA) were used to construct quantitative and qualitative models, respectively. Based on the ratio of performance to standard deviate (RPD), UVE-PLS model with 3 components resulted in a better solution. The PLS-DA model achieved an accuracy of 100% and outperformed the optimal reference model of soft independent modeling of class analogy (SIMCA). Such a method can serve as a potential tool for rapid screening of melamine in milk products.
研究领域:
食品科学
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分析化学
·
光谱学
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产品关联
DOI
高影响因子
Food Analytical Methods
·
2022
·Vol. 15
·期 8
·2346-2356
·
IF 3.498
Agyekum Akwasi Akomeah,Kutsanedzie Felix Y. H.,Mintah Benjamin Kumah,Annavaram Viswadevarayalu,Braimah Alberta Osei
Norfloxacin is an antibiotic in the fluoroquinolone family licenced for use in animals. However, residues in animal products can have negative consequences for consumers. As a result, residue detection in various food matrices must be considered. Norfloxacin accumulates in animal-derived foods, causing deleterious consequences in humans such as foetal deformity, renal failure and drug resistance. A built-in SERS-Au@Ag nanosensor coupled with GA-PLS was used to rapidly detect norfloxacin in the specimen of the spiked fish muscles due to the threat to human lives. A detection limit of 2.36 × 10 −5 μg/mL was realized in the spiked fish muscle sample for norfloxacin compared to the European Commission’s maximum threshold level of 100 μg/kg, indicating the sensor’s ability to detect and quantify norfloxacin at a relatively lower level. The recovery rates (RC) and coefficient of variation (CV) measured in the spiked fish muscle samples for norfloxacin analytes and their standard solutions were between 99.70–105.00% and 0.17–5.21%, respectively. The low CV values imply the reproducibility of the obtained data. The constructed model recorded residual predictive deviations (RPD) greater than three (3), demonstrating the robustness and resilience of the developed genetic algorithm-partial least squares (GA-PLS) model. GA-PLS-built models predicted all results within 4.07 s, which indicates the nanosensor’s ability to rapidly detect norfloxacin in fish to guarantee safety and public health. The SERS probe holds promise for rapid quantification of norfloxacin at microgram per milliliter level in fish to guarantee safety in commerce. Graphical abstract
研究领域:
食品安全
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分析化学
·
纳米技术
·
药理学
✓ 已验证
DOI
高影响因子
Mycology-An International Journal On Fungal Biology
·
2024
·
IF 4.6
Qiao Liu,Ruhui Long,Cailing Zhi,Zhibin Liang,Yi Zhen Deng
Rice blast is one of the most devastating diseases and a serious threat to global food security. It is caused by the ascomycetous fungus Magnaporthe oryzae. During the pathogenic development of M. oryzae, ferroptotic death of conidial cells is critical for appressorium formation and infection to host rice. In this study, we identified and functionally characterised orthologs of fatty acid desaturase (Fad2) and acyl-CoA synthetase long-chain family (Acsl4) in M. oryzae. Pathogenicity was impaired in the fad2Δ or acsl4Δ mutant and targeted lipidomics analysis demonstrated that Fad2 and Acsl4 were involved in the production of polyunsaturated fatty acids (PUFAs)-containing phospholipids (PUFA-PLs) potentially contributing to ferroptosis. Treatment with FeCl3, an oxidative agent to cause lipid peroxidation, could partially restore fad2Δ pathogenicity. Fad2 was also found to potentially interact with proteins involved in cellular redox homoeostasis. Overall, our results elucidate the role of PUFA-PLs biosynthesis in fungal cell death and fungal pathogenicity, providing a theoretical basis for the development of specific pesticides/drugs targeting ferroptosis caused by lipid peroxidation.
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DOI
高影响因子
CERAMICS INTERNATIONAL
·
2023
·
IF 5.2
Chuang-Tian Zhan,Jin-Yuan Wu,Kun-Heng Huang,Yun Li,Li-Xiang Wu,Sheng-Jin He,Yang-Qing Liu,Ze-Xi Zhang,Wei-Ming Guo,Jia-Xiang Xue,Hua-Tay Lin
The pressureless-sintered silicon carbide ceramic with and without surface texturing was joined with CaO-Al 2 O 3 -MgO-TiO 2 -SiO 2 glass filler. The experimental results showed that without texturing applied to SiC substrates, the shear strength of SiC joints was 40.8 ± 6.3 MPa, with failure occurring at the interlayer. Unfilled regions in the interlayer limited the shear strength of the joints. When texturing was applied to SiC substrates, SiO 2 layer was formed on the surface of substrates due to high-temperature oxidation, which subsequently promoted the wettability of filler on substrates. The textured grooves on SiC substrates could be filled with glass material during joining process. The shear strength of textured SiC joints was 69.3 ± 9.9 MPa with a mixed-mode failure when the direction of shear load was perpendicular to the texturing direction. The better wettability, larger joining area, and interlocking structure between the glass filler and substrates enhanced the shear strength of textured joints.
研究领域:
材料科学
·
陶瓷工程
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产品关联
DOI
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 23
·4300
·
IF 3.06
Fu-Jia Chen,Xiao-Hua Long,En-Zhong Li
Phytophthora capsiciLeonian causes destructive economical losses in pepper production, and a promising source of natural fungicides-Helianthus tuberosusleaves was reported. The antifungal activities of different extracts and compounds fromH. tuberosusleaves against the phytopathogen,P. capsiciLeonian, were examined by chemometric analysis, including HPLC-MS/MS and multivariate data analyses. Principal component analysis and orthogonal partial least squares-discriminate analysis were applied to examine the four groups ofH. tuberosusleaves samples, including crude extracts obtained by different methods, including refluxing, macerating, and refluxing under vacuum; four fractions, namely, petroleum ether (PE), chloroform (Chl), ethyl acetate (EA), and n-butanol (NB) fractions; the samples of threeH. tuberosuscultivars; and the samples at three growth stages of cultivar Nan Yu. The phenolics contents were categorized based on 3,5-Dicaffeoylquinic acid (3,5-DiCQA), 1,5-Dicaffeoylquinic acid (1,5-DiCQA), 3-O-Caffeoylquinic acid (3-CQA), and 4,5-Dicaffeoylquinic acid (4,5-DiCQA), which were predominant in all the samples. Antifungal activity assay revealed that Chl and NB fractions were more active againstP. capsiciLeonian with lower IC50(half of maximal inhibitory concentration) values, whereas partial least squares-discriminate analysis suggested caffeoylquinic acid isomer(4-CQA), methyl-quercetin glycoside(MQG), and caffeic acid(CA) might be the main active components inH. tuberosusleaves againstP. capsiciLeonian. Furthermore, microscopic evaluation demonstrated structural deformities inP. capsiciLeonian treated with Chl and NB fractions, indicating the antifungal effects ofH. tuberosusleaves. These results imply thatH. tuberosusleaves with a high concentration of phenolics might be a promising source of natural fungicides.Keywords:Helianthus tuberosus;antifungal activity;phenolic acids;chemometric analysis;PLS-DA
研究领域:
植物科学
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植物化学
·
真菌生物学
·
分析化学
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产品关联
DOI
PubMed
高影响因子
Foods
·
2021
·Vol. 10
·期 11
·2709
·
IF 4.35
Yan Huang,Dandan Pu,Zhilin Hao,Xiao Yang,Yuyu Zhang
This work aims to explore the contribution of prickly ash (Zanthoxylum bungeanumMaxim) on the taste perception of stewed sheep tail fat. Liquid chromatography-tandem quadrupole time of flight mass spectrometry (LC-QTOF-MS) was applied to analyze the taste-related compounds. A total of 99 compounds in different sheep tail fat samples were identified. The semi-quantitative results showed that there were differences between the samples. The partial least squares discriminant analysis (PLS-DA) model without overfitting was used to investigate the effect of prickly ash. Eleven marker compounds were predicted with a variable importance for projection > 1, fold change > 2 andp< 0.05. An additional experiment showed that guanosine 5′-monophosphate, malic acid, inosine and adenosine 5′-monophosphate could improve the umami and saltiness taste of stewed sheep tail fat.Keywords:sheep tail fat;taste compounds;LC-QTOF-MS;PLS-DA;sensory analysis;additional experiment
研究领域:
食品科学
·
化学计量学
·
植物学
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产品关联
DOI
PubMed
高影响因子
RSC Advances
·
2022
·Vol. 13
·期 1
·499-505
·
IF 4.036
Rong Wang,Jiamin Luo
Rapid and accurate identification of bacteria is essential to ensure food safety and prevent pathogenic bacterial infection. In this study, a highly efficient method was established for accurately identifying bacterial species by applying Ag NP-filter paper based Surface enhanced Raman spectroscopy (SERS) analysis and Partial Least Squares-Discriminant Analysis (PLS-DA) statistical methods. The flexible Ag NP filter paper substrate with high sensitivity and uniformity was prepared by a facile and low-cost silver mirror reaction at room temperature, which exhibited desirable SERS activity in bacteria detection. Furthermore, PLS-DA was successfully employed to distinguish SERS spectra from S. aureus CMCC 26003, E. faecalis ATCC29212 and L. monocytogenes ATCC 19115 with a sensitivity of 93.3–100%, specificity of 96.7–97%, and overall predicting accuracy of 95.8%. This exploratory study demonstrates that a Ag NP-filter paper based SERS sensor coupled with PLS-DA has great potential for rapid and effective detection and identification of bacteria.
研究领域:
分析化学
·
微生物学
·
食品安全
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产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
·
2019
·
IF 5.399
Ting Shi,MengTing Zhu,XingYu Zhou,Xi Huo,You Long,XiangZhong Zeng,Yi Chen
Proton nuclear magnetic resonance ( 1 H NMR) combined with partial least squares (PLS) was developed for the rapid determination of squalene and sterols (brassicasterol, campesterol, stigmasterol and β-sitosterol) in 119 vegetable oils from 7 different species. The 1 H NMR spectra of these oil samples were correlated to the reference value determined by gas chromatography-mass spectrometry (GC–MS) method by PLS regression, using outlier removal, selection of input X-variables and data pretreatments. Auto-scaling (UV) was chosen as the best pre-processing for the PLS models of stigmasterol, β-sitosterol, and squalene. Pareto variance (Par) was more suitable for the PLS model of brassicasterol. The model for squalene was further improved by a reduced number of variables with variable importance for the projection (VIP) scores technique. The study demonstrated the potential application of NMR coupled with PLS as a rapid and nondestructive technique for the routine analysis of squalene and sterols in vegetable oils.
研究领域:
食品科学
·
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）