Biodiesel Oxidation Molecular Features from UHPLC-HRMS Analysis

Seven commercial and laboratory-synthesized B100 biodiesel samples were subjected to standardized oxidation assays and analyzed via ultrahigh-performance liquid chromatography coupled to high-resolution mass spectrometry (UHPLC-HRMS). The dataset contains 3,131 unique molecular features derived from an initial detection of 7,722 features, used to model and identify oxidation products. This data was authored by Renan de Oliveira Muniz and published on figshare in April 2026.

Use Cases

• Identify candidate molecular features for biodiesel oxidation by applying Variable Importance in Projection (VIP) scores from PLS-DA and OPLS-DA models.
• Distinguish degradation pathways by analyzing chemical compositions like hydroperoxy-epoxydienoates from RapidOxy assays versus hydroxy-stearates from Rancimat tests.
• Validate discriminatory power of features by calculating individual Receiver Operating Characteristic (ROC) curves with AUC values ranging from 0.80 to 1.00.
• Perform statistical feature selection by applying a Wilcoxon–Mann–Whitney test with a |log2 fold-change| threshold of ≥2.0 and Benjamini–Hochberg adjusted p-values.

Strengths

• 3,131 unique molecular features derived from high-resolution mass spectrometry analysis
• Models validated through 200 permutation tests, showing R² close to 1.0 and Q² exceeding 0.8
• Identified 12 statistically robust candidate molecular features with strong discriminatory power

Limitations

• Small sample size of only seven biodiesel samples limits generalizability
• Dataset scale is limited at 2.4 MB, indicating a focused experimental study
• No explicit row count or column details are provided, obscuring the full data structure

Provenance

Source

Renan de Oliveira Muniz via figshare

Collection Method

UHPLC-HRMS analysis of six commercial and one laboratory-synthesized B100 biodiesel sample subjected to RapidOxy (ASTM D7545) and Rancimat (EN 14112) oxidation assays.

Time Range

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Freshness

Last updated in April 2026.

Geography

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