Abstract High resolution, high accuracy mass spectrometry is widely used to characterise environmental or biological samples with highly complex composition enabling the identification of chemical composition of often unknown compounds. Despite instrumental advancements, the accurate molecular assignment of compounds acquired in high resolution mass spectra remains time consuming and requires automated algorithms, especially for samples covering a wide mass range and large numbers of compounds. A new processing scheme is introduced implementing filtering methods based on element assignment, instrumental error, and blank subtraction. Optional post-processing incorporates common ion selection across replicate measurements and shoulder ion removal. The scheme allows both positive and negative direct infusion electrospray ionisation (ESI) and atmospheric pressure photoionisation (APPI) acquisition with the same programs. An example application to atmospheric organic aerosol samples using an Orbitrap mass spectrometer is reported for both ionisation techniques resulting in final spectra with 0.8% and 8.4% of the peaks retained from the raw spectra for APPI positive and ESI negative acquisition, respectively.

中文翻译：

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一种新的超高分辨率直接输注质谱数据处理方案

摘要 高分辨率、高精度质谱被广泛用于表征具有高度复杂成分的环境或生物样品，从而能够鉴定通常未知化合物的化学成分。尽管仪器取得了进步，但在高分辨率质谱中获得的化合物的准确分子归属仍然很耗时，并且需要自动化算法，尤其是对于涵盖广泛质量范围和大量化合物的样品。引入了一种新的处理方案，实现了基于元素分配、仪器误差和空白减法的过滤方法。可选的后处理包括跨重复测量和肩离子去除的常见离子选择。该方案允许使用相同的程序进行正负直接输注电喷雾电离 (ESI) 和大气压光电离 (APPI) 采集。报告了使用 Orbitrap 质谱仪对大气有机气溶胶样品的应用示例，这两种电离技术导致最终光谱分别从原始光谱中保留了 0.8% 和 8.4% 的峰，用于 APPI 正和 ESI 负采集。