Crawford Andrew M, Zee David Z, Jin Qiaoling, Sue Aaron, Sinha Niharika, Ahn Soo Hyun, O'Halloran Thomas V, MacRenaris Keith W
bioRxiv. 2025 May 11:2025.05.09.653091. doi: 10.1101/2025.05.09.653091.
LA-ICP-TOF-MS provides rapid, high resolution elemental analysis of biological and non-biological samples. However, accurate real-time data analysis frequently requires the user to account for several instrumental and experimental variables that can change during data acquisition. AutoSpect is a novel software tool designed to automate the processing and fitting of LA-ICP-TOF-MS data, addressing key challenges such as time-dependent spectral drift, instrument sensitivity drift calibration inaccuracies, and peak deconvolution, enabling researchers to rapidly and accurately process complex datasets. The tool is optimized to be robustly applicable across scientific fields (e.g., geochemistry, biology, and materials science), providing a streamlined solution for end users seeking to maximize the potential of LA-ICP-TOF-MS for high-resolution elemental mapping and isotopic analysis.
Analysis of fast transient signals using laser ablation inductively coupled plasma time-of-flight mass spectrometry (LA-ICP-TOF-MS) has become mainstream for elemental mapping. Advancements in LA-ICP-TOF-MS technology continue to accelerate the collective understanding of the role inorganic chemistry plays in dynamic processes. To ensure accurate quantitative results, the vast amount of complex spectral data generated requires elegant solutions to perform a variety of functions including data partitioning, peak fitting, drift correction, mass-to-charge calibration, peak profiling, and spectral fitting. AutoSpect is an all-in-one software solution that provides high level automation with a user-friendly graphical interface to perform complex data analyses for ICP-TOF-MS datasets.
激光烧蚀电感耦合等离子体质谱仪（LA-ICP-TOF-MS）可对生物和非生物样品进行快速、高分辨率的元素分析。然而，准确的实时数据分析通常要求用户考虑在数据采集过程中可能发生变化的几个仪器和实验变量。AutoSpect是一款新型软件工具，旨在自动处理和拟合LA-ICP-TOF-MS数据，解决诸如随时间变化的光谱漂移、仪器灵敏度漂移校准不准确以及峰去卷积等关键挑战，使研究人员能够快速、准确地处理复杂数据集。该工具经过优化，可在多个科学领域（如地球化学、生物学和材料科学）稳健应用，为寻求最大限度发挥LA-ICP-TOF-MS在高分辨率元素绘图和同位素分析方面潜力的终端用户提供了简化的解决方案。
对《分析原子光谱学杂志》的意义：使用激光烧蚀电感耦合等离子体质谱仪（LA-ICP-TOF-MS）分析快速瞬态信号已成为元素绘图的主流方法。LA-ICP-TOF-MS技术的进步不断加速人们对无机化学在动态过程中所起作用的总体理解。为确保获得准确的定量结果，所产生的大量复杂光谱数据需要精巧的解决方案来执行各种功能，包括数据划分、峰拟合、漂移校正、质荷比校准、峰剖析和光谱拟合。AutoSpect是一款一体化软件解决方案，它通过用户友好的图形界面提供高级自动化功能，以对ICP-TOF-MS数据集进行复杂的数据分析。
