Blood Ionome Data from NMR Spectra for Calcium, Magnesium, and Zinc Quantification

A fully automated cheminformatics platform extracts metal ion concentrations from blood plasma and serum NMR spectra. The dataset includes multicenter-validated quantification of calcium, magnesium, and zinc, with validation against clinical assays achieving R² > 0.9. Anastasios Theodorou published this 51.6 KB dataset on figshare in April 2026.

Use Cases

• Train models for automated spectral quality control based on EDTA interference patterns.
• Analyze correlations between circulating zinc levels and disease stage, as demonstrated in a breast cancer cohort.
• Develop methods for harmonizing NMR datasets across different instruments and cohorts using automated baseline reconstruction.
• Bridge metabolomics and metallomics research by quantifying metal ions directly from routine 1H NMR spectra.

Strengths

• Multicenter validation against clinical and spectrometric assays reported with R² > 0.9.
• Workflow established using large plasma and serum cohorts acquired at 500 and 600 MHz.
• Dataset is shared under a CC-BY-NC-4.0 license, permitting non-commercial reuse with attribution.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The 51.6 KB file size suggests a very limited scope, likely containing summary or method data rather than raw spectra.

Provenance

Source

figshare

Collection Method

Quantitative extraction from 1H NMR spectra of blood plasma and serum using an automated cheminformatics platform.

Freshness

Last updated 2026-04-21 11:34:42; freshness should be verified.