ReShuffle-MS:区域指导数据增强改进了来自MALDI-TOF质谱的基于人工智能的对大肠杆菌的抗性预测
Dongbo Dai1, Chenyang Huang1, Junjie Li1
1School of Computer Engineering and Science, Shanghai University, Shanghai 200444, China.
Microorganisms
|January 28, 2026
概括
ReShuffle-MS增强了人工智能 (AI) 模型,用于从质谱 (MS) 数据中预测抗菌素耐药性 (AMR),即使采用有限的样本. 这种方法提高了预测准确度和快速诊断的临床实用性.
科学领域:
- 微生物学 微生物学
- 分析化学 分析化学
- 生物信息学是一种生物信息学.
背景情况:
- 使用人工智能 (AI) 和质谱法 (MS) 进行快速抗微生物耐药性 (AMR) 预测至关重要,但由于样本大小小和高维光谱数据存在挑战.
- 现有的方法难以过度适应噪声或丢弃重要的低强度信号,阻碍了准确的AMR检测.
研究的目的:
- 引入ReShuffle-MS,一个新的区域指导数据增强框架,旨在提高AI模型性能,从MALDI-TOF MS数据中预测AMR.
- 解决 AMR 预测中小样本约束和高维光谱数据的局限性.
主要方法:
- 重组-MS将质谱分为一个主要区分区域 (MDR) 和一个边缘峰值区域 (PPR).
- 它通过在同一类样本中重新组合PPR内部的信号来增强数据,从而保持MDR.
- 该框架在临床数据上测试了对大肠杆菌 (Escherichia coli) 的抗素耐药性,并在DRIAMS-C数据集上验证了对 ceftriaxone耐药性的验证.
主要成果:
- ReShuffle-MS显著提高了经典机器学习模型的平均准确性3.7%,用于*E. coli*levofloxacin耐药性预测.
- 一个一维的卷积神经网络 (CNN) 使用ReShuffle-MS.实现了83.25%的准确性和97.28%的回忆.
- 格拉德-CAM可视化表明了向更广泛,更有意义的光谱模式关注的转变,并将方法概括为外部数据集和不同的抗生素点.
结论:
- ReShuffle-MS增强了基于AI的AMR预测从MALDI-TOFMS光谱的稳定性和临床实用性.
- 区域引导增量方法有效地处理小样本的限制,并改善模型的概括性.
- 该框架为在临床环境中推进快速AMR诊断提供了一个有前途的战略.
相关概念视频
MALDI-TOF Mass Spectrometry
6.8K
Mass spectrometry is a powerful characterization technique that can identify and separate a wide variety of compounds ranging from chemical to biological entities, based on their mass-to-charge ratio (m/z). The instruments that allow this detection, known as mass spectrometers, have three components: an ion source, a mass analyzer, and a detector. These spectrometers differ based on the nature of their ion source and analyzers.Matrix-assisted laser desorption ionization (MALDI) is a commonly...
6.8K
Mass Spectrometry: Overview
8.6K
Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass. One common type of ionization, known as electron ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave behind a...
8.6K
Tandem Mass Spectrometry
2.5K
Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...
2.5K
Mass Spectrometry of Amines
5.4K
In mass spectroscopy, amines undergo fragmentation to give parent ions with odd molecule weights. This observed mass spectrum follows the nitrogen rule; a molecule with an odd number of nitrogen atoms produces a molecular ion with an odd molecular weight. Amines undergo fragmentation through α cleavage, producing nitrogen-containing cations—iminium ions—and alkyl radicals. Mass spectra of aromatic and cyclic aliphatic amines exhibit strong molecular ion peaks, but acyclic...
5.4K
Mass Spectrometry: Isotope Effect
4.1K
Most elements exist in nature as a mixture of isotopes. The isotopes differ in weight due to their respective number of neutrons. The molecular weight of a molecule is different depending on the specific isotope of its elements involved. As a result, the mass spectrum of the molecule exhibits peaks from the same fragment at multiple positions. The positions of these mass signals depend on the mass differences between isotopes. Furthermore, the intensity of these signals is dependent on the...
4.1K
Chemical Ionization (CI) Mass Spectrometry
1.5K
The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
1.5K


