An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group

Abstract

Non-targeted analysis (NTA) encompasses a rapidly evolving set of mass spectrometry techniques aimed at characterizing the chemical composition of complex samples, identifying unknown compounds, and/or classifying samples, without prior knowledge regarding the chemical content of the samples. Recent advances in NTA are the result of improved and more accessible instrumentation for data generation and analysis tools for data evaluation and interpretation. As researchers continue to develop NTA approaches in various scientific fields, there is a growing need to identify, disseminate, and adopt community-wide method reporting guidelines. In 2018, NTA researchers formed the Benchmarking and Publications for Non-Targeted Analysis Working Group (BP4NTA) to address this need. Consisting of participants from around the world and representing fields ranging from environmental science and food chemistry to 'omics and toxicology, BP4NTA provides resources addressing a variety of challenges associated with NTA. Thus far, BP4NTA group members have aimed to establish a consensus on NTA-related terms and concepts and to create consistency in reporting practices by providing resources on a public Web site, including consensus definitions, reference content, and lists of available tools. Moving forward, BP4NTA will provide a setting for NTA researchers to continue discussing emerging challenges and contribute to additional harmonization efforts.

Influence of data acquisition modes and data analysis approaches on non-targeted analysis of phthalate metabolites in human urine

“…The NTA community has currently devoted many efforts to standardize these workflows and provide guidelines for reporting NTA methods and results, which aims to be able to provide comparable qualitative and quantitative information for exposure and risk assessment [25][26][27][28]. However, these new methodological approaches still face a number of limitations and challenges [29].…”

Approaches for assessing performance of high-resolution mass spectrometry–based non-targeted analysis methods

“…A feature is represented as a tensor of observed retention time, monoisotopic mass, and intensity (e.g., peak height or peak area). Associated MS/MS product ions (ESM Text S2) may also be grouped with the MS components of a feature during HRMS data processing, depending on software algorithms" [48]. Aligning detected features across a sample set yields a data matrix of unique features × unique study samples, with sample-specific feature intensities in intersecting cells.…”

Global Tracking of Transformation Products of Environmental Contaminants by 2H-Labeled Stable Isotope-Assisted Metabolomics

“…Anthropogenic organics in the earth generate countless transformation products (TPs) by biological and nonbiological factors. Their fates in the environment are of increasing concern, as they may constitute higher toxicity than their parent contaminants. , Over the past decade, the growth, evolution, and accessibility of high resolution mass spectrometry (HRMS) have witnessed the progress of nontargeted analysis (NTA), also referred to as “nontarget screening”, “ untargeted metabolomics”, and “untargeted screening”, among several other related terms. − Additionally, stable isotope-assisted metabolomics (SIAM) enables global tracking of isotopic labels from parent compounds in nontargeted metabolomics in living organisms. − Numerous algorithms and software programs contribute to their raw data process, statistical analysis, and annotation. − …”