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一种基于 MALDI-TOF MS 和拉曼光谱的新的快速菌株分化融合策略。

A new fusion strategy for rapid strain differentiation based on MALDI-TOF MS and Raman spectra.

机构信息

State Key Laboratory of Antiviral Drugs, Pingyuan Laboratory, NMPA Key Laboratory for Research and Evaluation of Innovative Drug, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, China.

School of Physics, Henan Normal University, Xinxiang, Henan 453007, China.

出版信息

Analyst. 2024 Oct 21;149(21):5287-5297. doi: 10.1039/d4an00916a.

Abstract

Typing of bacterial subspecies is urgently needed for the diagnosis and efficient treatment during disease outbreaks. Physicochemical spectroscopy can provide a rapid analysis but its identification accuracy is still far from satisfactory. Herein, a novel feature-extractor-based fusion-assisted machine learning strategy has been developed for high accuracy and rapid strain differentiation using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) and Raman spectroscopy. Based on this fusion approach, rapid and reliable identification and analysis can be performed within 24 hours. Validation on a panel of important pathogens comprising , , , and showed that the identification accuracies of k-nearest neighbors (KNNs), support vector machines (SVMs) and artificial neural networks (ANNs) were 100%. In particular, when benchmarked against a MALDI-TOF MS spectral dataset, the new approach improved the identification accuracy of from 87.67% to 100%. This work demonstrates the effectiveness of combining MALDI-TOF MS and Raman spectroscopy fusion data in pathogenic bacterial subtyping.

摘要

在疾病爆发期间,对细菌亚种进行分型对于诊断和有效治疗至关重要。物理化学光谱学可以提供快速分析,但识别准确性仍远不能令人满意。本文提出了一种基于新型特征提取器的融合辅助机器学习策略,用于使用基质辅助激光解吸/电离飞行时间质谱 (MALDI-TOF MS) 和拉曼光谱进行高精度和快速的菌株分化。基于这种融合方法,可以在 24 小时内进行快速可靠的识别和分析。对一组重要病原体(包括 、 、 、 )的验证表明,k-最近邻 (KNN)、支持向量机 (SVM) 和人工神经网络 (ANN) 的识别准确率均为 100%。特别是,与 MALDI-TOF MS 光谱数据集进行基准测试时,新方法将 的识别准确率从 87.67%提高到 100%。这项工作证明了结合 MALDI-TOF MS 和拉曼光谱融合数据进行病原细菌亚型鉴定的有效性。

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