Community Needs and Proposed Solutions for a Broadly Applicable Standard/QC Mixture for High-Resolution Mass Spectrometry-Based Non-Targeted Analysis

Abstract

Non-targeted analysis (NTA) using high-resolution mass spectrometry (HRMS) is a global chemical screening approach that generates information-rich data which can be used to detect and identify unknown chemicals. NTA is a powerful approach which is increasingly being used for a variety of sample types, research fields, and goals. However, there are challenges associated with accurate assessments of data quality and method performance, comparability across laboratories/instruments/methods, and communication of results/confidence. A standard mixture containing a sufficient number and diversity of chemicals would help address these needs, but is not yet commercially available. Thus, we conducted a survey of 146 NTA researchers to examine desired requirements for the broad fields, studies, and goals where NTA can be applied. We also compare this feedback to previously published in-house standard mixtures, which, we argue, are models for a standard that can be adjusted to fit the NTA community’s needs and possibly commercialized. Reversed-phase liquid chromatography HRMS is one of the most common methods used for NTA; therefore, this survey is focused on characteristics necessary for these types of methods. We intend this information to communicate the need for an interdisciplinary NTA standard mixture, the importance of implementing standards, and to lower the barriers for chemical vendor standard mixture development and distribution.