EQLC-EC: An Efficient Voting Classifier for 1D Mass Spectrometry Data Classification

被引:0
作者
Guo, Lin [1 ,2 ]
Wang, Yinchu [1 ,2 ]
Liu, Zilong [1 ,2 ]
Zhang, Fengyi [3 ]
Zhang, Wei [1 ,2 ]
Xiong, Xingchuang [1 ,2 ]
机构
[1] Natl Inst Metrol China, Ctr Metrol Sci Data & Energy Metrol, Beijing 100029, Peoples R China
[2] State Adm Market Regulat, Key Lab Metrol Digitalizat & Digital Metrol State, Beijing 100029, Peoples R China
[3] China Jiliang Univ, Dept Informat Engn, Hangzhou 314423, Peoples R China
来源
ELECTRONICS | 2025年 / 14卷 / 05期
关键词
mass spectrometry; 1DCNN; deep learning; ensemble learning; voting mechanisms; machine learning;
D O I
10.3390/electronics14050968
中图分类号
TP [自动化技术、计算机技术];
学科分类号
0812 ;
摘要
Mass spectrometry (MS) data present challenges for machine learning (ML) classification due to their high dimensionality, complex feature distributions, batch effects, and intensity discrepancies, often hindering model generalization and efficiency. To address these issues, this study introduces the Efficient Quick 1D Lite Convolutional Neural Network (CNN) Ensemble Classifier (EQLC-EC), integrating 1D convolutional networks with reshape layers and dual voting mechanisms for enhanced feature representation and classification performance. Validation was performed on five publicly available MS datasets, each featured in high-impact publications. EQLC-EC underwent comprehensive evaluation against classical machine learning (ML) models (e.g., support vector machine (SVM), random forest) and the leading deep learning methods reported in these studies. EQLC-EC demonstrated dataset-specific improvements, including enhanced classification accuracy (1-5% increase) and reduced standard deviation (1-10% reduction). Performance differences between soft and hard voting mechanisms were negligible (<1% variation in accuracy and standard deviation). EQLC-EC presents a powerful and efficient tool for MS data analysis with potential applications across metabolomics and proteomics.
引用
收藏
页数:26
相关论文
共 57 条
  • [1] Precision Medicine Approaches with Metabolomics and Artificial Intelligence
    Barberis, Elettra
    Khoso, Shahzaib
    Sica, Antonio
    Falasca, Marco
    Gennari, Alessandra
    Dondero, Francesco
    Afantitis, Antreas
    Manfredi, Marcello
    [J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2022, 23 (19)
  • [2] Remodeling of central metabolism in invasive breast cancer compared to normal breast tissue - a GC-TOFMS based metabolomics study
    Budczies, Jan
    Denkert, Carsten
    Mueller, Berit M.
    Brockmoeller, Scarlet F.
    Klauschen, Frederick
    Gyoerffy, Balazs
    Dietel, Manfred
    Richter-Ehrenstein, Christiane
    Marten, Ulrike
    Salek, Reza M.
    Griffin, Julian L.
    Hilvo, Mika
    Oresic, Matej
    Wohlgemuth, Gert
    Fiehn, Oliver
    [J]. BMC GENOMICS, 2012, 13
  • [3] Che YN, 2024, FRONT MOL BIOSCI, V11, DOI 10.3389/fmolb.2024.1483326
  • [4] XGBoost: A Scalable Tree Boosting System
    Chen, Tianqi
    Guestrin, Carlos
    [J]. KDD'16: PROCEEDINGS OF THE 22ND ACM SIGKDD INTERNATIONAL CONFERENCE ON KNOWLEDGE DISCOVERY AND DATA MINING, 2016, : 785 - 794
  • [5] Metabolism dysregulation induces a specific lipid signature of nonalcoholic steatohepatitis in patients
    Chiappini, Franck
    Coilly, Audrey
    Kadar, Hanane
    Gual, Philippe
    Tran, Albert
    Desterke, Christophe
    Samuel, Didier
    Duclos-Vallee, Jean-Charles
    Touboul, David
    Bertrand-Michel, Justine
    Brunelle, Alain
    Guettier, Catherine
    Le Naour, Francois
    [J]. SCIENTIFIC REPORTS, 2017, 7
  • [6] An end-to-end deep learning method for mass spectrometry data analysis to reveal disease-specific metabolic profiles
    Deng, Yongjie
    Yao, Yao
    Wang, Yanni
    Yu, Tiantian
    Cai, Wenhao
    Zhou, Dingli
    Yin, Feng
    Liu, Wanli
    Liu, Yuying
    Xie, Chuanbo
    Guan, Jian
    Hu, Yumin
    Huang, Peng
    Li, Weizhong
    [J]. NATURE COMMUNICATIONS, 2024, 15 (01)
  • [7] Single Cell Profiling Using Ionic Liquid Matrix-Enhanced Secondary Ion Mass Spectrometry for Neuronal Cell Type Differentiation
    Do, Thanh D.
    Comi, Troy J.
    Dunham, Sage J. B.
    Rubakhin, Stanislav S.
    Sweedler, Jonathan V.
    [J]. ANALYTICAL CHEMISTRY, 2017, 89 (05) : 3078 - 3086
  • [8] Predicting human health from biofluid-based metabolomics using machine learning
    Evans, Ethan D.
    Duvallet, Claire
    Chu, Nathaniel D.
    Oberst, Michael K.
    Murphy, Michael A.
    Rockafellow, Isaac
    Sontag, David
    Alm, Eric J.
    [J]. SCIENTIFIC REPORTS, 2020, 10 (01)
  • [9] Theoretical modeling and machine learning-based data processing workflows in comprehensive two-dimensional gas chromatography-A review
    Gaida, Meriem
    Stefanuto, Pierre-Hugues
    Focant, Jean-Francois
    [J]. JOURNAL OF CHROMATOGRAPHY A, 2023, 1711
  • [10] Applications of machine learning in metabolomics: Disease modeling and classification
    Galal, Aya
    Talal, Marwa
    Moustafa, Ahmed
    [J]. FRONTIERS IN GENETICS, 2022, 13