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
For preparation of samples to be used in metabolomics bacterial cultures were pelleted by centrifuge at 5000 rpm at 4oC. Supernatant was filtered with 0.22 µm membrane to remove any bacterial cells and large debris and were stored at -80oC 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.