Data-Driven and Machine Learning-Based Framework for Image-Guided Single-Cell Mass Spectrometry

Yuxuan Richard Xie, Varsha K. Chari, Daniel C. Castro, Romans Grant, Stanislav S. Rubakhin, Jonathan V. Sweedler

Research output: Contribution to journalArticlepeer-review


Improved throughput of analysis and lowered limits of detection have allowed single-cell chemical analysis to go beyond the detection of a few molecules in such volume-limited samples, enabling researchers to characterize different functional states of individual cells. Image-guided single-cell mass spectrometry leverages optical and fluorescence microscopy in the high-throughput analysis of cellular and subcellular targets. In this work, we propose DATSIGMA (DAta-driven Tools for Single-cell analysis using Image-Guided MAss spectrometry), a workflow based on data-driven and machine learning approaches for feature extraction and enhanced interpretability of complex single-cell mass spectrometry data. Here, we implemented our toolset with user-friendly programs and tested it on multiple experimental data sets that cover a wide range of biological applications, including classifying various brain cell types. Because it is open-source, it offers a high level of customization and can be easily adapted to other types of single-cell mass spectrometry data.
Original languageEnglish (US)
Pages (from-to)491-500
Number of pages10
JournalJournal of Proteome Research
Issue number2
StatePublished - Feb 3 2023


  • single-cell analysis
  • machine learning
  • data-driven analysis
  • mass spectrometry


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