Metabolite identification: are you sure? And how do your peers gauge your confidence?

Creek, Darren J.; Dunn, Warwick B.; Fiehn, Oliver; Griffin, Julian L.; Hall, Robert D.; Lei, Zhentian; Mistrik, Robert; Neumann, Steffen; Schymanski, Emma L.; Sumner, Lloyd W.; Trengove, Robert D.; Wolfender, Jean‐Luc

doi:10.1007/s11306-014-0656-8

Cited by 208 publications

(209 citation statements)

References 9 publications

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“…The concept of "identification levels" in HR-MS analysis has been discussed recently in both the environmental community and beyond (e.g. [7][8][9]) building on earlier attempts by the Metabolomics Society [10] to deal with the varying levels of confidence in identifications resulting from these three strategies for identifying substances using non-target acquisition data.…”

Section: Introductionmentioning

confidence: 99%

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

et al. 2015

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In this article, a dataset from a collaborative non-target screening trial organized by the NORMAN Association is used to review the state-of-the-art and discuss future perspectives of non-target screening using high resolution mass spectrometry in water analysis. A total of 18 institutes from 12 European countries analysed an extract of the same water sample collected from the River Danube with either one or both of liquid and gas chromatography coupled with mass spectrometric detection. This article focuses mainly on the use of high resolution screening techniques with target, suspect and non-target workflows to identify substances in environmental samples. Specific examples are given to highlight major challenges such as isobaric and co-eluting substances, dependence on target and suspect lists, formula assignment, the use of retention information and the confidence of identification. Approaches and methods applicable to unit resolution data are also discussed. While most substances were identified using high resolution data with target and suspect screening approaches, some participants proposed tentative non-target identifications. This comprehensive dataset revealed that non-target analytical techniques are already considerably harmonized between the participants, but the data processing remains time-consuming. Although the dream of a "fully-automated identification workflow" remains elusive in the short-term, important steps in this direction have been taken, exemplified in the growing popularity of suspect screening approaches. Major recommendations to improve non-target screening include better integration and connection of desired features into software packages, the exchange of target and suspect lists and the contribution of more spectra from standard substances into (openly accessible) databases.

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Section: Introductionmentioning

confidence: 99%

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

et al. 2015

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“…In metabolite profiling analysis, a very high resolution of chromatography was required to detect the metabolites of the associated matrix complex. 26 The reduction of particle size in chromatography allows higher separation efficiency and shorter analysis times. 16 In this study, metabolite profiling analysis was performed only limited to the results of the investigation using UPLC-QToF-MS/MS tandemsystem and obtained peak distribution from each extract at the same eluent condition based on total ion chromatogram (TIC) with peak smoothing and peak area integration.…”

Section: Resultsmentioning

confidence: 99%

Metabolite Profiling Analysis of Conventional and Non-Conventional Extraction Methods on Secondary Metabolite from Peperomia pellucida (L.) Kunth Using UPLC-QToF-MS/MS System

Ahmad¹,

Mulia²,

Yanuar³

et al. 2018

JYP

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“…Additional and supplementary orthogonal techniques (e.g., NMR, different MS techniques or other analytical or separation techniques) could contribute in the structure elucidation of unknown TPs, and in confirmation. In this way, multiple physicochemical properties of the compound would be taken into account [92]. Although, most non-target compounds reported are not fully identified, their communication in the scientific community is of great importance, especially if the results are accompanied by an uncertainty or a confidence level [92].…”

Section: Future Needs and Trendsmentioning

confidence: 99%

“…In this way, multiple physicochemical properties of the compound would be taken into account [92]. Although, most non-target compounds reported are not fully identified, their communication in the scientific community is of great importance, especially if the results are accompanied by an uncertainty or a confidence level [92].…”

Section: Future Needs and Trendsmentioning

confidence: 99%

Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

Bletsou

Jeon

Hollender

et al. 2015

TrAC Trends in Analytical Chemistry

300

184

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A B S T R A C TIdentification of transformation products (TPs) of emerging pollutants is challenging, due to the vast number of compounds, mostly unknown, the complexity of the matrices and their often low concentrations, requiring highly selective, highly sensitive techniques. We compile background information on biotic and abiotic formation of TPs and analytical developments over the past five years. We present a database of biotic or abiotic TPs compiled from those identified in recent years. We discuss mass spectrometric (MS) techniques and workflows for target, suspect and non-target screening of TPs with emphasis on liquid chromatography coupled to MS (LC-MS). Both low-and high-resolution (HR) mass analyzers have been applied, but HR-MS is the technique of choice, due to its high confirmatory capabilities, derived from the high resolving power and the mass accuracy in MS and MS/MS modes, and the sophisticated software developed.

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Metabolite identification: are you sure? And how do your peers gauge your confidence?

Cited by 208 publications

References 9 publications

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

Metabolite Profiling Analysis of Conventional and Non-Conventional Extraction Methods on Secondary Metabolite from Peperomia pellucida (L.) Kunth Using UPLC-QToF-MS/MS System

Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

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