High-Throughput Compound Quality Assessment with High-Mass-Resolution Acoustic Ejection Mass Spectrometry: An Automatic Data Processing Toolkit

Pharmacological
screening heavily relies on the reliability of
compound libraries. To ensure the accuracy of screening results, fast
and reliable quality control (QC) of these libraries is essential.
While liquid chromatography (LC) with ultraviolet (UV) or mass spectrometry
(MS) detection has been employed for molecule QC on small sample sets,
the analytical throughput becomes a bottleneck when dealing with large
libraries. Acoustic ejection mass spectrometry (AEMS) is a high-throughput
analytical platform that covers a broad range of chemical structural
space. In this study, we present the utilization of an AEMS system
equipped with a high-resolution MS analyzer for high-throughput compound
QC. To facilitate efficient data processing, which is a key challenge
for such a high-throughput application, we introduce an automatic
data processing toolkit that allows for the high-throughput assessment
of the sample standards’ quantitative and qualitative characteristics,
including purity calculation with the background processing option.
Moreover, the toolkit includes a module for quantitatively comparing
spectral similarity with the reference library. Integrating the described
high-resolution AEMS system with the data processing toolkit effectively
eliminates the analytical bottleneck, enabling a rapid and reliable
compound quality assessment of large-scale compound libraries.