FAIMS光谱分析中自适应多核双路径融合多模型异质特征提取。

IF 1.8 3区 化学 Q4 BIOCHEMICAL RESEARCH METHODS
Ruilong Zhang, Xiaoxia Du, Wenxiang Xiao, Hua Li
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引用次数: 0

摘要

随着高场不对称波形离子迁移率光谱(FAIMS)分析的应用场景和检测需求不断增加,深度学习辅助光谱分析已成为提高分析效果和工作效率的重要手段。然而,单一模型在泛化到不同类型的任务时存在局限性,并且从一批光谱数据中训练的模型很难在另一批差异较大的任务上取得良好的结果。针对这一问题,本研究结合FAIMS小样本数据分析场景,提出了FAIMS光谱分析模型中异构特征的自适应多核双路径融合多模型提取方法。通过多模型特征提取实现多网络互补,自适应特征融合模块根据异构特征调整特征大小和维度融合,多核双路径融合实现全尺度、全层次信息的捕获和融合。在执行复杂的混合多分类任务时,该模型的准确率、精密度、召回率、f1分数和微auc分别达到98.11%、98.66%、98.33%、98.30%和98.98%。未训练二甲苯异构体数据泛化检验的指标分别为96.42%、96.66%、96.96%、96.65%和97.60%。该模型不仅对已有数据有很好的分析效果,而且对未经训练的数据也有很好的泛化能力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Adaptive Multicore Dual-Path Fusion Multimodel Extraction of Heterogeneous Features for FAIMS Spectral Analysis

With the increasing application scenarios and detection needs of high-field asymmetric waveform ion mobility spectrometry (FAIMS) analysis, deep learning–assisted spectral analysis has become an important method to improve the analytical effect and work efficiency. However, a single model has limitations in generalizing to different types of tasks, and a model trained from one batch of spectral data is difficult to achieve good results on another task with large differences. To address this problem, this study proposes an adaptive multicore dual-path fusion multimodel extraction of heterogeneous features for FAIMS spectral analysis model in conjunction with FAIMS small-sample data analysis scenarios. Multinetwork complementarity is achieved through multimodel feature extraction, adaptive feature fusion module adjusts feature size and dimension fusion to heterogeneous features, and multicore dual-path fusion can capture and integrate information at all scales and levels. The model's performance improves dramatically when performing complex mixture multiclassification tasks: accuracy, precision, recall, f1-score, and micro-AUC reach 98.11%, 98.66%, 98.33%, 98.30%, and 98.98%. The metrics for the generalization test using the untrained xylene isomer data were 96.42%, 96.66%, 96.96%, 96.65%, and 97.60%. The model not only exhibits excellent analytical results on preexisting data but also demonstrates good generalization ability on untrained data.

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来源期刊
CiteScore
4.10
自引率
5.00%
发文量
219
审稿时长
2.6 months
期刊介绍: Rapid Communications in Mass Spectrometry is a journal whose aim is the rapid publication of original research results and ideas on all aspects of the science of gas-phase ions; it covers all the associated scientific disciplines. There is no formal limit on paper length ("rapid" is not synonymous with "brief"), but papers should be of a length that is commensurate with the importance and complexity of the results being reported. Contributions may be theoretical or practical in nature; they may deal with methods, techniques and applications, or with the interpretation of results; they may cover any area in science that depends directly on measurements made upon gaseous ions or that is associated with such measurements.
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