Table 9 Reporting recommendations in NTS studies, modified from 13

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Study design should include scope, aim and hypotheses, and if possible chemical space coverage considerations from the applied methodologies

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Sample information and preparation will involve possible study site descriptions, sample collection type (e.g., grab or flow proportional), sampling equipment, storage, sample preparation and any extraction or clean-up processes

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Quality control sample descriptions, such as any used blanks (field, process, and instrument blanks), pooled samples, as well as fortified (spiked with native and isotopic labelled standards)

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Analytical sequence descriptions such as randomised sample order and blocking, batches and technical replicates*

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Platform description and used settings, such as chromatography (e.g., ion exchange), column, injection technique and volume, mobile phases, gradients, mass spectrometer, ionisation and acquisition mode (e.g., data dependent acquisition with inclusion list)

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Data processing needs in-depth descriptions of applied software and workflow settings (e.g., blank filtration, algorithms and synthetic values (gaps) filling) and workflow decision diagrams, and if any data conversions are made*

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Chemometrics and statistical analysis should be described (e.g., adjusted p value, hierarchical clustering methods, scaling and differential analysis) alongside any used software

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Annotation and confidence level should be detailed (e.g., workflow steps and cutoff criteria can be displayed in a decision tree diagram*). Used software (scoring algorithms) and libraries should be reported, as well as mass error and RT tolerance

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Quantification or semi-quantification of identified substances can be determined and uncertainties reported

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QA/QC in data acquisition, processing and analysis should be described. System suitability checks, maintenance schedule (e.g., weekly tune of HRMS) and, e.g., RT and mass accuracy on used IS

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Public data repository accession number and information should be included (e.g., the NORMAN Digital Sample Freezing Platform, https://dsfp.norman-data.eu/)