NMR Spectral bins, coralline algae metabolomics

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Nuclear Magnetic Resonance (NMR) spectroscopy data of 14 species of crustose coralline red algae and one non-coralline calcareous red alga collected from the Great Barrier Reef, Australia. NMR data generated using the following methodology: Polar extracts were dried using a centrifugal evaporator, and metabolites were reconstituted in 200 µL deuterium oxide (D2O) buffered with phosphate-buffered saline (PBS) and including 0.05% sodium-3-(trimethylsilyl)-2,2,3,3-tetradeuteriopropionate (TSP) as an internal reference. Reconstituted samples were loaded into 3 mm NMR tubes using a glass syringe (Hamilton® Company, Reno, Nevada), and spectra were acquired with an 800 MHz Bruker® Avance III HDX spectrometer equipped with a Triple (TCI) Resonance 5 mm Cryoprobe. Spectra were acquired at 298 K, using the internal reference for field locking (TSP δ 0.00 ppm) and the zg30 pulse program with 0.8 relaxation delay, 8.20 pulse width and a spectral width of 16 kHz using 64 scans. Acquired NMR spectra for each sample were manually phase corrected, baseline adjusted using the ablative algorithm, referenced and normalised to TSP (1H δ 0.00), using MestReNova version 14.2.2 (Mestrelab Research S.L., Spain). Metabolites were identified based on 1H NMR spectra using Chenomx v11 software (Chenomx Inc., Edmonton, Canada) and, where possible, additional annotations were made by cross-referencing against standard compounds in the Human Metabolome Database (HMDB) and Yeast Metabolome Database (YMDB). Context: Data collected to examine the nature of algal metabolites to explore potential relationships with the settlement of coral larvae for applicability in reef restoration projects in the Great Barrier Reef.