A Full Scan Data Review Tool to Match the Speed of Acoustic Ejection Mass Spectrometry

Abstract

Acoustic ejection mass spectrometry (AEMS) has recently emerged as the premier ultrahigh-throughput mass spectrometric methodology for drug discovery and related fields. The ultrahigh analytical speed (~1 s/sample) of AEMS has significantly enhanced the efficiency of many high throughput applications. As a result, a data processing and reviewing tool with a matching speed is in high demand for the large amount of data generated, especially for applications such as quality control (QC) of compound collections and high throughput chemistry, where full-scan MS data required convoluted subsequent peak extraction and evaluation. In this study, we demonstrated the feasibility of a tool developed specifically for this purpose. The process using the tool involved automated splitting of the full scan data to correlate well positions with each signal peak, extraction of expected mass traces, and subsequent peak integration. Data evaluation based on verification rules, such as detected mass accuracy, isotopic pattern, and signal-to-noise ratio (S/N), enabled a comprehensive assessment of sample quality that was complemented by visualization in the form of a plate heat map generated from the selected rules. The tool demonstrated fast and straightforward data review and reporting and, more importantly, at a matching speed of sample analysis by acoustic ejection mass spectrometry. The choice of data processing and storage over the cloud further facilitated results sharing among data users.