Plasma ¹H NMR metabolomics of carotid and femoral atherosclerosis in patients with hyperlipidaemia

Atherosclerosis is a chronic inflammatory–metabolic disease whose metabolic correlates may differ between vascular territories. This dataset contains ¹H NMR spectra and quantified metabolite concentrations (K2EDTA tubes) plasma of 129 patients with hyperlipidaemia. Each participant underwent multi-vessel duplex ultrasound of the carotid and femoral arteries, yielding plaque number, plaque score, stenosis degree and intima–media thickness for each bed. Plasma samples were stored at −80 °C and measured by ¹H NMR spectroscopy on a 700 MHz Bruker AVANCE Neo spectrometer, equipped with a Prodigy triple resonance cryoprobe (Bruker) using the noesypr1d sequence (131,072 points, 4 dummy scans, 800 scans, 19.8364 ppm spectral width, 4.7 s acquisition time, 3.0 s relaxation delay). Subsequent spectral processing, metabolite identification, and concentration quantification, based on the DSS peak area, were conducted within the Chenomx NMR Suite v9.0 software. Composite ultrasound phenotypes were derived from ten standardized variables by exploratory factor analysis (minimum-residual extraction, oblique Promax rotation), giving a femoral factor (PC1) and a carotid factor (PC2) that explain 74.3% of variance and correlate at r = 0.42. Metabolite associations were analysed using elastic net with stability selection (adjusted for age, sex and statin status), partial Spearman correlations with Benjamini–Hochberg FDR control, mutual adjustment for both factors, sensitivity analyses for renal function, diabetes, smoking, hypertension and BMI, and PLS-DA with permutation testing. Nested cross-validation was used for exploratory classification of carotid stenosis ≥ 25%. The study is cross-sectional and exploratory; the data are intended to support reproducible re-analysis and hypothesis generation for prospective studies of vascular-bed-specific metabolic profiles.