利用R进行LDI-TOF质谱的高级解释：一种计算方法。

IF 2.6 3区化学 Q2 CHEMISTRY, ANALYTICAL

Analytical Methods Pub Date : 2025-10-15 DOI:10.1039/d5ay01246e

Lubomír Prokeš, Lukáš Pečinka

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引用次数: 0

摘要

无机材料的质谱分析应用广泛。然而，与生物材料分析的重大进展相比，这一领域尚未取得重大进展。这项工作引入了一种新的开源R工作流，可以有效地处理和模拟激光解吸电离飞行时间质谱（LDI-TOF MS）分析中的同位素分布。此外，它有助于将模拟的同位素包线与实验数据进行比较，并选择合适的模型来揭示复杂的实验质谱的组成。它克服了商业软件的局限性，为分析新型工业材料开辟了新的可能性。

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Leveraging R for advanced interpretation of LDI-TOF mass spectra: a computational approach.

Mass spectrometric analysis of inorganic materials is widely used. However, no major advances have been made in this area compared to the significant progress in the analysis of biological materials. This work introduces a novel open-source R workflow that efficiently processes and models isotopic distributions in laser desorption ionisation time-of-flight mass spectrometry (LDI-TOF MS) analysis. Furthermore, it facilitates the comparison of modeled isotopic envelopes with experimental data and the selection of appropriate models that reveal the composition of complex experimental mass spectra. It overcomes the limitations of commercial software and opens new possibilities for the analysis of novel industrial materials.

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