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<p>Extracting weak signals from noise is a generic challenge in experimental science. In catalysis, it manifests itself as the need to quantify chemical reactions on nanoscopic surface areas, such as single nanoparticles or even single atoms. Here, we address this challenge by combining the ability of nanofluidic reactors to focus reaction product from tiny catalyst surfaces towards online mass spectrometric analysis with the high capacity of a constrained denoising auto-encoder to discern weak signals from noise. Using CO oxidation and C<sub>2</sub>H<sub>4</sub> hydrogenation on Pd as model reactions, we demonstrate that the catalyst surface area required for online mass spectrometry can be reduced by &#xa0;≈ 3 orders of magnitude compared to state of the art, down to a single nanoparticle with 0.0072&#xa0;±&#xa0;0.00086 <i>μ</i>m<sup>2</sup> surface area. These results advocate deep learning to improve resolution in mass spectrometry in general and for online reaction analysis in single-particle catalysis in particular.</p>

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Deep-learning-enabled online mass spectrometry of the reaction product of a single catalyst nanoparticle

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年8月5日

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  • Henrik Klein Moberg,
  • Giuseppe Abbondanza,
  • Ievgen Nedrygailov,
  • David Albinsson,
  • Joachim Fritzsche,
  • Christoph Langhammer

摘要

Extracting weak signals from noise is a generic challenge in experimental science. In catalysis, it manifests itself as the need to quantify chemical reactions on nanoscopic surface areas, such as single nanoparticles or even single atoms. Here, we address this challenge by combining the ability of nanofluidic reactors to focus reaction product from tiny catalyst surfaces towards online mass spectrometric analysis with the high capacity of a constrained denoising auto-encoder to discern weak signals from noise. Using CO oxidation and C2H4 hydrogenation on Pd as model reactions, we demonstrate that the catalyst surface area required for online mass spectrometry can be reduced by  ≈ 3 orders of magnitude compared to state of the art, down to a single nanoparticle with 0.0072 ± 0.00086 μm2 surface area. These results advocate deep learning to improve resolution in mass spectrometry in general and for online reaction analysis in single-particle catalysis in particular.