NMR spectra are acquired on a Bruker Avance 600 MHz spectrometer (Bruker BioSpin) equipped with a triple-resonance TCI cryoprobe with a z shielded pulsed-field gradient coil. For the automatic sampling, the spectrometer is equipped with a SampleJet (Bruker BioSpin) that allows temperature control of samples between 4-44°C. The SampleJet is the only robot for NMR automation which works with NMR tubes in 96-well format and is compatible with standard liquid-handling lab-automation devices.

Software

Processing spectra: Topspin3.2 (Bruker BioSpin, Germany); MestreNova 10 (MestreLab Research, Santiago de Compostela, Spain)

Binning, peak integration: Mestrenova 10 (MestreLab Research, Santiago de Compostela, Spain) 

Targeting analysis and semi quantitative analysis: Chenomx 7.7 (Chenomx Inc., Alberta, Canada)

Statistical analysis (multivariate and univariate): R ; Metaboanalyst 4.0 (web server)