Blood_Metal_Ions_Quant (PLEASE cite: https://doi.org/10.1021/acs.analchem.5c08255)

This software automatically removes the 1H NMR signals of the most abundant EDTA forms ("Free" EDTA , Ca-EDTA, Mg-EDTA and Zn-EDTA) in blood serum/plasma samples, or only the Free EDTA signals, while measuring the relative and/or absolute concentration of the abundant metal ions in blood products samples.

All procedures are done automatically without any significant input by the user: just loading the 1H NMR spectra. The software is highly validated in multi-centered cohorts and clinical/spectrometric independent measurements of hundreds of samples and can be applied to any serum-, plasma-EDTA 1H NMR profiles retrospectively.

INSTALLATION NOTES (internet connection is required)

---> For macOS

Double click the "Blood_Metal_Ions_Quant.app" and follow on screen intructions/steps. Please note that this software is compiled on the Intel based MATLAB 2024b and the ROSETTA/ROSETTA 2 is needed for Apple silicon (M-series) chips. Software is tested and it is fully functional for macOS 14 (Sonoma), macOS 15 (Sequoia) and macOS 26 (Tahoe).

---> For Windows OS

Double click the "Blood_Metal_Ions_Quant.exe" and follow on screen intructions/steps. Software is tested and it is fully functional for Windows 10 and Windows 11.

Test datasets can be found at: https://doi.org/10.6084/m9.figshare.30868295

PLEASE NOTE: NMR serum/plasma samples should be prepared following BRUKER IVDr SOPs plus EDTA (if not present from sample collection) as proposed in our study.