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

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.