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Kalinski, J.C.* ; Ruiz Brandão da Costa, B.* ; Schramm, T.* ; Buckett, L. ; Carlson, L.T.* ; Coffey, N.R.* ; Damiani, T.* ; Dechent, E.* ; Abiead, Y.E.* ; Heuckeroth, S.* ; Jennings, E.K.* ; Kaesler, J.* ; Stock, N.L.* ; Orme, A.M.* ; Torres, R.R.* ; Trojahn, S.* ; Whelton, H.L.* ; Yan, Y. ; Aron, A.T.* ; Boiteau, R.M.* ; Bull, I.D.* ; Dorrestein, P.C.* ; Dang, D.H.* ; Evershed, R.P.* ; Gledhill, M.* ; Gleixner, G.* ; Haas, A.F.* ; Hansen, M.* ; Harder, T.* ; Hopmans, E.C.* ; Ingalls, A.E.* ; Karst, U.* ; Kew, W.* ; Kido Soule, M.* ; Koch, B.P.* ; Kujawinski, E.B.* ; Lechtenfeld, O.J.* ; Longnecker, K.* ; Pluskal, T.* ; Pohnert, G.* ; Redman, Z.C.* ; Rivas-Ubach, A.* ; Schmitt-Kopplin, P. ; Singer, G.* ; Tebben, J.* ; Tomco, P.L.* ; Ward, N.D.* ; Aluwihare, L.I.* ; Simon, C.* ; Hawkes, J.* ; Petras, D.*

Comparability of liquid chromatography tandem mass spectrometry analysis of dissolved organic matter across laboratories.

Environ. Sci. Technol. 60, 4814-4829 (2026)
Publ. Version/Full Text Research data DOI PMC
Open Access Hybrid
Creative Commons Lizenzvertrag
Non-targeted liquid chromatography tandem high-resolution mass spectrometry (LC-MS/MS) is increasingly applied for the structure-resolved chemical analysis of dissolved organic matter (DOM). With new developments in MS instrumentation and analysis software, the approach has gained substantial momentum over the past decade. However, achieving high-quality analytical data that is reproducible and comparable across laboratories can be a bottleneck in non-targeted metabolomics and organic matter chemical analysis, especially for data reuse in repository-scale analyses. Understanding the capabilities as well as challenges of comparing LC-MS/MS data from different laboratories is necessary for inferring global trends from public data sets. To illuminate instrumentation factors that drive differences and variability, we used a standardized data analysis pipeline, including classical (CMN) and feature-based molecular networking (FBMN), to analyze data from a ring trial by 24 laboratories on identical sample sets of algal and DOM extracts that were mixed in predefined concentrations and spiked with standards. Our results showed that data sets from similar mass spectrometer types with unified instrument parameters were qualitatively comparable, resolving the same general trends and shared mass spectral features. Interlaboratory comparability was best for high-intensity features, while low-intensity features showed greater detection variability. Our analysis also highlights challenges when comparing data from instruments with different acquisition rates or operating with less standardized methods. Lastly, we provide recommendations for data integration, public data sharing, standardization, and best practices for standardized LC-MS/MS data acquisition, which will be critical for long-term time series and intercomparability of DOM chemical analyses.
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Publication type Article: Journal article
Document type Scientific Article
Keywords Dom ; Lc–ms/ms ; Dissolved Organic Matter ; High Resolution Tandem Mass Spectrometry ; Interlaboratory Comparison ; Non-targeted Analysis ; Non-targeted Metabolomics ; Structure-resolved Chemical Analysis
ISSN (print) / ISBN 0013-936X
e-ISSN 1520-5851
Journal Environmental Science & Technology
Quellenangaben Volume: 60, Issue: 6, Pages: 4814-4829 Article Number: , Supplement: ,
Publisher American Chemical Society (ACS)
Publishing Place Washington, DC
Reviewing status Peer reviewed
Institute(s) Research Unit BioGeoChemistry and Analytics (BGC)
Grants Division of Graduate Education
Grantov? Agentura Cesk? Republiky
National Research Foundation
Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo
Rhodes University
Simons Foundation
U.S. Department of Energy