Bruker NMR file for NMR metabolomics

NMR data from paper NMR metabolomics of symbioses between bacterial vaginosis associated bacteria doi: https://doi.org/10.1101/2021.11.17.468714<br>For preparation of samples to be used in metabolomics bacterial cultures were pelleted by centrifuge at 5000 rpm at 4^oC. Supernatant was filtered with 0.22 µm membrane to remove any bacterial cells and large debris and were stored at -80^oC until use. To aid suppression of the water signal and deuterium lock and act as an internal reference, 60 µl of D₂O + 3-(trimethylsilyl)propionic-2,2,3,3-d4 acid sodium salt (TSP-d4) was added to 570 µl of filtered supernatant. The pH of all samples was adjusted using NaOH to within 0.2 pH units of the BHI media control. ¹H NMR spectra were recorded on Bruker 600 MHz Bruker Avance III NMR spectrometer (Bruker BioSpin, Coventry, United Kingdom) equipped with a 5 mm ¹H, ¹³C, ¹⁵N TCI Prodigy Probe and a cooled sample changer with all samples kept at 4 °C. The 1D spectra were acquired under automation at a temperature of 298 K using Carr-Purcell-Meiboom-Gill presaturation (CMPG) pulse sequence (cpmgrp1). The parameters of spectra acquisition are 32 transients, a spectral width of 20.83 ppm and 65,536 datapoints. For assignment of metabolite peaks additional spectra, Total correlation spectroscopy (TOCSY), ¹H-¹³C heteronuclear single quantum correlation spectroscopy and J-resolved spectroscopy (JRES), were acquired from a pooled sample containing a small volume of all samples. Resonance positions are quoted in ppm with respect to the methyl peak of TSP-d4 at 0.0 ppm.<br>