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MOLECULES · 2024 ·Vol. 29 ·期 13 ·2966 · IF 4.2

Improved Classification Performance of Bacteria in Interference Using Raman and Fourier-Transform Infrared Spectroscopy Combined with Machine Learning

Pengjie Zhang,Jiwei Xu,Bin Du,Qianyu Yang,Bing Liu,Jianjie Xu,Zhaoyang Tong

The rapid and sensitive detection of pathogenic and suspicious bioaerosols are essential for public health protection. The impact of pollen on the identification of bacterial species by Raman and Fourier-Transform Infrared (FTIR) spectra cannot be overlooked. The spectral features of the fourteen class samples were preprocessed and extracted by machine learning algorithms to serve as input data for training purposes. The two types of spectral data were classified using classification models. The partial least squares discriminant analysis (PLS-DA) model achieved classification accuracies of 78.57% and 92.85%, respectively. The Raman spectral data were accurately classified by the support vector machine (SVM) algorithm, with a 100% accuracy rate. The two spectra and their fusion data were correctly classified with 100% accuracy by the random forest (RF) algorithm. The spectral processed algorithms investigated provide an efficient method for eliminating the impact of pollen interference.

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SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY · 2024 · IF 4.3

Porous carbon film/WO3-x nanosheets based SERS substrate combined with deep learning technique for molecule detection

Qinli Ye,Miaomiao Wu,Qian Xu,Shuwen Zeng,Tao Jiang,Wei Xiong,Songyin Fu,Muhammad Danang Birowosuto,Chenjie Gu

The Surface-enhanced Raman scattering (SERS) is an attractive optical detecting method with high sensitivity and detectivity, however challenges on large-area signal uniformity and complex spectra analysis methods always retards its wide application. Herein, a highly sensitive and uniform SERS detection strategy supported by porous carbon film/WO 3-x nanosheets (PorC/WO 3-x ) based noble-metal-free SERS substrate and deep learning algorithm are reported. Experimentally, the PorC/WO 3-x substrate was prepared by high-temperature annealing the PorC/WO 3 films under the argon atmosphere. The defect density of the WO 3 was controlled by tuning the reducing reaction time during the annealing process. The SERS performance was evaluated by using R6G as the Raman reporter, it showed that the SERS intensity obtained on the substrate with the optimal annealing time of 3 h was about 8 times as high as that obtained on the PorC/WO 3 substrate without annealing treatment. And detection limit of 10 -7 M and Raman enhancement factor of 10 6 could be achieved. Moreover, the above optimal SERS substrate was utilized to detect flavonoids of quercetin, 3-hydroxyflavone and flavone, and a deep learning algorithms was incorporated to identify the quercetin. It revealed that quercetin can be accurately detected within the above flavonoids, and lowest detectable concentration of 10 -5 M can be achieved.

CAS / MDL: 525-82-6 577-85-5
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Food Frontiers · 2025 ·Vol. 6 ·期 2 ·1058-1078 · IF 6.9

Amination of Flavonoids Possessing a Pyrogallol Group in Cell Culture Medium at 37°C

Haolin Zhang,Jingjing Zhang,Hui Cao,Petra Högger,Randolph Arroo,Mohamed A. Farag,Avi Shpigelman,Jianbo Xiao,Chunlin Li

A class of flavonoid aminated derivatives that had been consistently overlooked in literature was shown to be formed as artefacts in cell culture medium. In this study, 34 flavonoids from different subclasses were incubated in Dulbecco's modified Eagle's Medium (DMEM) at 37°C for 2 h to identify the reaction mechanism behind aminated derivatives formation from flavonoids. Baicalein, scutellarein, dihydromyricetin, (−)-gallocatechin (GC), (−)-epigallocatechin (EGC), (−)-GC gallate, and (−)-EGC gallate were found to yield corresponding nitrogenous derivatives in both DMEM and amino acid solution. The nitrogen source of these seven flavonoid -aminated derivatives was revealed to be amino acids in DMEM. The pyrogallol group of the flavonoids was a key structural motif, being first oxidized into quinone and then further reacting with amino acids (Strecker degradation) to yield aminated flavonoids and corresponding aldehydes. A slightly alkaline environment accelerated the amination of flavonoids, possibly via the formation of flavonoid quinone. These results provide the mechanistic evidence for the in vitro generation of flavonoid -aminated derivatives, yet to be tested using in vivo assays.

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JOURNAL OF PEST SCIENCE · 2025 ·Vol. 99 ·期 1 ·10 · IF 4.1

Specialist/generalist divergence: phylogenetic constraints on the correlation between allelochemical tolerance spectra and host ranges of herbivorous insects

Deng Zhongyuan,Fang Liying,Cheng Lan,Yang Lihong,Zong Ruyi,Ding Qian,Wang Lixiang,Ni Xinzhi,Li Xianchun

Specialist insect herbivores are projected to be better adapted to one or several plant defense allelochemicals in their specialized host plants than their generalist counterparts but less tolerant to a broad range of other allelochemicals potentially experienced by the generalist herbivores. It is unclear whether the projected specialist/generalist differences are universally true across different taxonomic ranks or constrained by their phylogenetic relationships. To address this issue, we used diet incorporation to compare the tolerance spectrum of the neonates of one specialist ( Helicoverpa assulta ) and two generalists ( H. armigera and Spodoptera frugiperda ) to 12 naturally occurring allelochemicals. We found that the specialist H. assulta and its within-genus generalist counterpart H. armigera were equally tolerant to 4 (indole-3-carbinol, 2-tridecanone, chlorogenic acid and ferulic acid) of the 12 allelochemicals . Meanwhile, H. assulta was less tolerant than H. armigera to seven (coumarin, capsaicin, quercetin, gossypol, rutin, xanthotoxin and flavone) of the 12 allelochemicals, but was more tolerant than H. armigera only to nicotine present in its specialized host plant tobacco. In contrast, H. assulta, like its within-genus generalist H. armigera , was more tolerant to 8 (coumarin, indole-3-carbinol, capsaicin, 2-tridecanone, gossypol, xanthotoxin, nicotine and flavone) of the 12 allelochemicals, but less tolerant only to 3 (quercetin, chlorogenic acid and rutin) of the 12 allelochemicals than its across-genera generalist S. frugiperda. These results demonstrate that the predicted specialist/generalist divergence in allelochemical tolerance profiles only applies to corresponding species within a genus, implying that the projected positive correlation between allelochemical tolerance spectra and host ranges of insect herbivores is phylogenetically constrained, at least at the family level of Noctuidae.

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