摘要：针对液相色谱-质谱技术（LC-MS）数据预处理中的特征提取难题，吴婷课题组创新性地提出局部非对称高斯拟合算法（LAGF）。该算法采用“1 Da数据点分箱”式EIC提取方法，显著提升了特征检测效率，简化了参数调整，降低了峰检测的假阳性，有利于批量代谢组学研究和环

期刊导读

Journal Guide

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Local Asymmetric Gaussian Fitting Algorithm forEnhanced Peak Detection of Liquid Chromatography–High Resolution MassSpectrometry Data

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文章介绍：

针对液相色谱-质谱技术（LC-MS）数据预处理中的特征提取难题，吴婷课题组创新性地提出局部非对称高斯拟合算法（LAGF）。该算法采用“1 Da数据点分箱”式EIC提取方法，显著提升了特征检测效率，简化了参数调整，降低了峰检测的假阳性，有利于批量代谢组学研究和环境污染物筛查分析。LAGF算法通过自动确定峰中心位点（μ）和峰高（α），同时自适应调整两侧标准偏差（σ1和σ2）来确定色谱峰型，最小化广义双侧非对称高斯拟合的参数数量。相比XCMS、Mzmine等传统工具，该算法在多数情况下展现出更高的特征提取准确性。LAGF算法同时以开源Python代码和交互界面两种形式提供，可便捷地应用于非靶向和靶向LC-MS分析，提升峰检测和化合物鉴定性能。相关研究成果以“Local Asymmetric Gaussian Fitting Algorithm forEnhanced Peak Detection of Liquid Chromatography–High Resolution MassSpectrometry Data”为题发表在分析化学领域权威期刊Analytical Chemistry上。化学学院硕士生邹盛斯为论文第一作者，吴婷和杜一平为论文通讯作者。上述研究工作得到了杜一平教授的悉心指导以及我校分析测试中心的鼎力支持。

期刊介绍

《Analytical Chemistry》（简称Anal Chem）是分析化学领域的国际顶级期刊，由美国化学会（ACS）出版，在学术界享有极高声誉。其影响力主要体现在研究质量、行业认可度及长期积累的权威性上。

期刊热门文章目录

Recent Advances of Nucleic Acids-Based Nanopipette: From Fundamental to Applications

Structure and Dissociation of Water at the Electrode–Solution Interface Studied by In Situ Vibrational Spectroscopic Techniques

Comprehensive High-Spatial-Resolution Imaging Metabolomics Workflow for Heterogeneous Tissues

Ponceau S as a Targeted Modulator for Protein Liquid–Liquid Phase Separation

Programmed Fluorescence-Encoding DNA Nanoflowers for Cell-Specific-Target Multiplexed MicroRNA Imaging

Simultaneously Achieving Lipid-Droplet-Location and Activity-Based Fluorogenic Sensing of Hydrogen Peroxide by Dicyanofuran-Fused Coumarin Derivatives

A Ratiometric Fluorescent Probe with Reversible Redox-Response for Monitoring Dynamic Release of H2S Donors

High-Precision Microfluidic Impedance Sensing for Pretreatment and Detection of Multiple Mycotoxins

Virtual Screening Combined with Phase Transition-FRET for Discovery of Small-Molecule FcRn Antagonists

Flow Electrolysis on Anodized Carbon Fibers for Pu Separation and Analysis

Recent Advances of Nucleic Acids-Based Nanopipette: From Fundamental to Applications

Structure and Dissociation of Water at the Electrode–Solution Interface Studied by In Situ Vibrational Spectroscopic Techniques

Comprehensive High-Spatial-Resolution Imaging Metabolomics Workflow for Heterogeneous Tissues

Ponceau S as a Targeted Modulator for Protein Liquid–Liquid Phase Separation

Programmed Fluorescence-Encoding DNA Nanoflowers for Cell-Specific-Target Multiplexed MicroRNA Imaging

Simultaneously Achieving Lipid-Droplet-Location and Activity-Based Fluorogenic Sensing of Hydrogen Peroxide by Dicyanofuran-Fused Coumarin Derivatives

A Ratiometric Fluorescent Probe with Reversible Redox-Response for Monitoring Dynamic Release of H2S Donors

High-Precision Microfluidic Impedance Sensing for Pretreatment and Detection of Multiple Mycotoxins

Virtual Screening Combined with Phase Transition-FRET for Discovery of Small-Molecule FcRn Antagonists

Flow Electrolysis on Anodized Carbon Fibers for Pu Separation and Analysis

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