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一种用于识别红葡萄酒中黄酮类化合物的集成机器学习的简单阵列。

A simple array integrating machine learning for identification of flavonoids in red wines.

作者信息

Qin Jiaojiao, Wang Hao, Xu Yu, Shi Fangfang, Yang Shijie, Huang Hui, Liu Jun, Stewart Callum, Li Linxian, Li Fei, Han Jinsong, Wu Wenwen

机构信息

State Key Laboratory of Natural Medicines and National R&D Center for Chinese Herbal Medicine Processing, Department of Food Quality and Safety, College of Engineering, China Pharmaceutical University 211109 China

Ming Wai Lau Centre for Reparative Medicine, Karolinska Institutet Sweden

出版信息

RSC Adv. 2023 Mar 16;13(13):8882-8889. doi: 10.1039/d2ra08049d. eCollection 2023 Mar 14.

Abstract

Bioactive flavonoids, the major ingredients of red wines, have been proven to prevent atherosclerosis and cardiovascular disease due to their anti-inflammatory and anti-oxidant activity. However, flavonoids have proven challenging to identify, even when multiple approaches are combined. Hereby, a simple array was constructed to detect flavonoids by employing phenylboronic acid modified perylene diimide derivatives (PDIs). Through multiple non-specific interactions (hydrophilic, hydrophobic, charged, aromatic, hydrogen-bonded and reversible covalent interactions) with flavonoids, the fluorescence of PDIs can be modulated, and variations in intensity can be used to create fingerprints of flavonoids. This array successfully discriminated 14 flavonoids of diverse structures and concentrations with 100% accuracy, based on patterns in fluorescence intensity modulation, optimized machine learning algorithms. As a result, this array demonstrated the parallel detection of 8 different types and origins of red wines with a high accuracy, revealing the excellent potential of the sensor array in food mixtures detection.

摘要

生物活性黄酮类化合物是红酒的主要成分,由于其抗炎和抗氧化活性,已被证明可预防动脉粥样硬化和心血管疾病。然而,即使采用多种方法相结合,黄酮类化合物的鉴定也颇具挑战性。在此,构建了一种简单的阵列,通过使用苯基硼酸修饰的苝二酰亚胺衍生物(PDIs)来检测黄酮类化合物。通过与黄酮类化合物的多种非特异性相互作用(亲水、疏水、带电、芳香、氢键和可逆共价相互作用),可以调节PDIs的荧光,并且强度变化可用于创建黄酮类化合物的指纹图谱。基于荧光强度调制模式和优化的机器学习算法,该阵列成功地以100%的准确率区分了14种结构和浓度各异的黄酮类化合物。结果,该阵列以高精度展示了对8种不同类型和产地的红酒的并行检测,揭示了该传感器阵列在食品混合物检测中的巨大潜力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d1a8/10019168/0a0b104b56a3/d2ra08049d-f1.jpg

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