用Transformer直接分析原始质谱数据,实现便携式环境病原体实时检测。
Unmasking Airborne Threats: Guided-Transformers for Portable Aerosol Mass Spectrometry
- 基于SVD去噪的字典编码器增强特征提取,适配单次采样噪声数据。
- 在单次扫描下对气溶胶样本实现高精度病原体识别,准确率显著提升。
- 无需复杂前处理,适合野外部署的便携式质谱仪,加速生物威胁响应。
基质辅助激光解吸电离质谱(MALDI-MS)是生物分子分析的核心技术,可通过独特的质谱指纹精准识别病原体。然而,其依赖繁琐的样品制备和多针平均采集,限制于实验室环境,难以用于实时环境监测。这一瓶颈在新兴的气溶胶MALDI-MS系统中尤为突出:自主采样生成噪声大、未知成分的单次光谱,亟需单次检测能力。为此,我们提出质谱字典引导的Transformer模型(MS-DGFormer),一种直接处理原始、低预处理质谱数据的数据驱动框架。该模型采用Transformer架构,捕捉时间序列光谱中的长程依赖关系。为增强特征提取,引入新型字典编码器,整合来自奇异值分解(SVD)的去噪光谱信息,使模型能从单次光谱中有效辨识关键生物分子模式。该方法在真实气溶胶样本上实现优异的病原体识别性能,支持自主、实时的现场分析。通过消除复杂预处理需求,本方案推动便携式、可部署的MALDI-MS平台发展,革新环境病原体检测与生物威胁快速响应能力。
原文摘要 · Abstract (English)
Matrix Assisted Laser Desorption/Ionization Mass Spectrometry (MALDI-MS) is a cornerstone in biomolecular analysis, offering precise identification of pathogens through unique mass spectral signatures. Yet, its reliance on labor-intensive sample preparation and multi-shot spectral averaging restricts its use to laboratory settings, rendering it impractical for real-time environmental monitoring. These limitations are especially pronounced in emerging aerosol MALDI-MS systems, where autonomous sampling generates noisy spectra for unknown aerosol analytes, requiring single-shot detection for effective analysis. Addressing these challenges, we propose the Mass Spectral Dictionary-Guided Transformer (MS-DGFormer): a data-driven framework that redefines spectral analysis by directly processing raw, minimally prepared mass spectral data. MS-DGFormer leverages a transformer architecture, designed to capture the long-range dependencies inherent in these time-series spectra. To enhance feature extraction, we introduce a novel dictionary encoder that integrates denoised spectral information derived from Singular Value Decomposition (SVD), enabling the model to discern critical biomolecular patterns from single-shot spectra with robust performance. This innovation provides a system to achieve superior pathogen identification from aerosol samples, facilitating autonomous, real-time analysis in field conditions. By eliminating the need for extensive preprocessing, our method unlocks the potential for portable, deployable MALDI-MS platforms, revolutionizing environmental pathogen detection and rapid response to biological threats.
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