The development of improved mass spectrometers and supporting computational tools is expected to enable the rapid annotation of whole metabolomes. Essential for the progress is the identification of strengths and weaknesses of novel instrumentation in direct comparison to previous instruments. Orbitrap liquid chromatography (LC)–mass spectrometry (MS) technology is now widely in use, while Orbitrap gas chromatography (GC)–MS introduced in 2015 has remained fairly unexplored in its potential for metabolomics research. This study aims to evaluate the additional knowledge gained in a metabolomics experiment when using the high-resolution Orbitrap GC–MS in comparison to a commonly used unit-mass resolution single-quadrupole GC–MS. Samples from an osmotic stress treatment of a non-model organism, the microalga Skeletonema costatum, were investigated using comparative metabolomics with low- and high-resolution methods. Resulting datasets were compared on a statistical level and on the level of individual compound annotation. Both MS approaches resulted in successful classification of stressed vs. non-stressed microalgae but did so using different sets of significantly dysregulated metabolites. High-resolution data only slightly improved conventional library matching but enabled the correct annotation of an unknown. While computational support that utilizes high-resolution GC–MS data is still underdeveloped, clear benefits in terms of sensitivity, metabolic coverage, and support in structure elucidation of the Orbitrap GC–MS technology for metabolomics studies are shown here.

中文翻译：

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代谢组学得益于Orbitrap GC-MS与低分辨率和高分辨率GC-MS的比较。

改进质谱仪和支持的计算工具的开发有望实现整个代谢组的快速注释。要取得进展，必不可少的是直接将新型仪器与以前的仪器进行比较，确定其优缺点。Orbitrap液相色谱（LC）-质谱（MS）技术现已广泛使用，而2015年推出的Orbitrap气相色谱（GC）-MS在代谢组学研究方面的潜力仍未得到开发。本研究旨在评估与常规单位质量分辨率单四极杆GC-MS相比，使用高分辨率Orbitrap GC-MS时在代谢组学实验中获得的其他知识。来自非模型生物微藻的渗透压处理的样品使用比较代谢组学，以低分辨率和高分辨率方法研究肋骨骨骼肌。在统计级别和单个化合物注释级别比较所得数据集。两种质谱方法均能成功地对压力微藻和非压力微藻进行分类，但是使用了不同组的代谢失调的代谢产物进行了成功分类。高分辨率数据仅略微改善了常规库匹配，但可以正确注释未知数。尽管利用高分辨率GC-MS数据的计算支持仍未得到充分开发，但此处显示了在灵敏度，代谢覆盖率和Orbitrap GC-MS技术用于代谢组学研究方面的结构支持方面的明显好处。