1H-NMR Metabolomics Dataset: Effects of DSS and AI Treatment on Mouse Brain Metabolic Profiles

This dataset contains 1H-NMR metabolomics data derived from mouse brain tissue, generated to investigate the therapeutic mechanisms of DSS (Danggui Shaoyao San) and Atractylenolide I (AI) treatment. The study employed a standard 1H-NMR spectroscopy approach using a Bruker Avance III 600 MHz NMR spectrometer.

Experimental Design:

•      4 groups: Control (n=8), Model (n=8), DSS treatment (n=8), AI treatment (n=8)

•      Sample type: Mouse brain tissue (100 mg per sample)

•      Instrument: Bruker Avance III 600 MHz NMR spectrometer (25°C)

•      Pulse sequence: NOESY (noesypr1d); SW = 7194.2 Hz; NS = 64; TD = 32768

•      Solvent: 0.2 mol/L phosphate buffer (Na₂HPO₄/NaH₂PO₄, pH 7.4) in D₂O

Dataset Contents:

•      Representative 1H-NMR spectrum of the brain in the control group

•      Multivariate statistical analysis of brain metabolites in the control and model groups

•     Multivariate statistical analysis of brain metabolites in the DSS administration group and the model group

•      Multivariate statistical analysis of brain metabolites in the AI administration group and the model group

•      Table of Changes in the Content of Differential Metabolites

•      Comparison of the relative peak areas of differential metabolites in each group of brain

•      Metabolic pathway diagram regulated by DSS

•      Metabolic pathway diagram regulated by AI

•      Differential metabolite data (GraphPad Prism format, .pzfx) including peak area statistics for 9 key metabolites across all groups

•      Analysis report (PDF) with metabolite assignment table (49 metabolites), multivariate statistics (PCA, PLS-DA, OPLS-DA), and metabolic pathway analysis

Key Findings:

18 differential metabolites were identified between Control and Model groups. DSS treatment significantly reversed 8 metabolites (lipids, lactic acid, creatinine, trimethylamine oxide, malic acid, N-methylnicotinamide, urea, cytidine). Perturbed metabolic pathways include arginine biosynthesis, pyruvate metabolism, glycolysis, purine metabolism, and pyrimidine metabolism. AI treatment significantly reversed 8 metabolites (lipids, creatinine, trimethylamine oxide, betaine, malic acid, N-methylnicotinamide, urea, and cytidine). Perturbed metabolic pathways regulated by AI included arginine biosynthesis, purine metabolism, pyrimidine metabolism, glycine, serine and threonine metabolism.