Exploring Proton-Only NMR Experiments and Filters for Daphnia In Vivo: Potential and Limitations

Author:

Ronda Kiera1,Downey Katelyn1ORCID,Jenne Amy1ORCID,Bastawrous Monica1,Wolff William W.1,Steiner Katrina1,Lysak Daniel H.1ORCID,Costa Peter M.1,Simpson Myrna J.1ORCID,Jobst Karl J.2,Simpson Andre J.1

Affiliation:

1. Department of Physical & Environmental Sciences, University of Toronto Scarborough, 1265 Military Trail, Toronto, ON M1C 1A4, Canada

2. Department of Chemistry, Memorial University of Newfoundland, 45 Arctic Ave., St. John’s, NL A1C 5S7, Canada

Abstract

Environmental metabolomics provides insight into how anthropogenic activities have an impact on the health of an organism at the molecular level. Within this field, in vivo NMR stands out as a powerful tool for monitoring real-time changes in an organism’s metabolome. Typically, these studies use 2D 13C-1H experiments on 13C-enriched organisms. Daphnia are the most studied species, given their widespread use in toxicity testing. However, with COVID-19 and other geopolitical factors, the cost of isotope enrichment increased ~6–7 fold over the last two years, making 13C-enriched cultures difficult to maintain. Thus, it is essential to revisit proton-only in vivo NMR and ask, “Can any metabolic information be obtained from Daphnia using proton-only experiments?”. Two samples are considered here: living and whole reswollen organisms. A range of filters are tested, including relaxation, lipid suppression, multiple-quantum, J-coupling suppression, 2D 1H-1H experiments, selective experiments, and those exploiting intermolecular single-quantum coherence. While most filters improve the ex vivo spectra, only the most complex filters succeed in vivo. If non-enriched organisms must be used, then, DREAMTIME is recommended for targeted monitoring, while IP-iSQC was the only experiment that allowed non-targeted metabolite identification in vivo. This paper is critically important as it documents not just the experiments that succeed in vivo but also those that fail and demonstrates first-hand the difficulties associated with proton-only in vivo NMR.

Funder

Natural Sciences and Engineering Research Council of Canada

Discovery Programs

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

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