PARAFAC2×N: Coupled decomposition of multi-modal data with drift in N modes

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Analysis of GC×GC-TOFMS data for large numbers of poorly-resolved peaks, and for large numbers of samples remains an enduring problem that hinders the widespread application of the technique. For multiple samples, GC×GC-TOFMS data for specific chromatographic regions manifests as a 4th order tensor of I mass spectral acquisitions, J mass channels, K modulations, and L samples. Chromatographic drift is common along both the first-dimension (modulations), and along the second-dimension (mass spectral acquisitions), while drift along the mass channel is for all practical purposes nonexistent. A number of solutions to handling GC×GC-TOFMS data have been proposed: these involve reshaping the data to make it amenable to either 2nd order decomposition techniques based on Multivariate Curve Resolution (MCR), or 3rd order decomposition techniques such as Parallel Factor Analysis 2 (PARAFAC2). PARAFAC2 has been utilised to model chromatographic drift along one mode, which has enabled its use for robust decomposition of multiple GC-MS experiments. Although extensible, it is not straightforward to implement a PARAFAC2 model that accounts for drift along multiple modes. In this submission, we demonstrate a new approach and a general theory for modelling data with drift along multiple modes, for applications in multidimensional chromatography with multivariate detection. The proposed model captures over 99.9% of variance for a synthetic data set, presenting an extreme example of peak drift and co-elution across two modes of separation.

OriginalsprogEngelsk
Artikelnummer340909
TidsskriftAnalytica Chimica Acta
Vol/bind1249
Antal sider14
ISSN0003-2670
DOI
StatusUdgivet - 2023

Bibliografisk note

Funding Information:
The authors wish to thank the Natural Sciences and Engineering Research Council of Canada (NSERC) as well as Genome Canada , Genome Alberta , and the Canada Foundation for Innovation (CFI) for their financial support. The authors would additionally like to thank Rasmus Bro for a number of productive discussions.

Publisher Copyright:
© 2023 Elsevier B.V.

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