Blood Ionome Quantification from NMR Spectra for Breast Cancer Cohort

A framework for extracting calcium, magnesium, and zinc ion concentrations from blood plasma and serum 1H NMR spectra. The dataset includes results from large cohorts acquired at 500 and 600 MHz, validated against clinical assays. It was authored by Anastasios Theodorou and last updated in April 2026.

Use Cases

• Train models for automated spectral quality control based on EDTA interference detection.
• Analyze correlations between circulating zinc levels and disease stage based on the breast cancer cohort results.
• Develop methods for harmonizing NMR datasets across different instruments and study cohorts.
• Study metal ion homeostasis in clinical blood samples using a cheminformatics platform.

Strengths

• Quantification validated with high correlation (R² > 0.9) against clinical and spectrometric assays.
• Workflow is multicenter-validated using large plasma and serum cohorts.
• File size is 40.0 KB, indicating a concise, focused dataset.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

figshare

Collection Method

Fully automated cheminformatics platform applied to NMR spectra from blood cohorts.

Freshness

Last updated 2026-04-21 11:34:41