PARATRACE: Real-Time NMR Data for Quantifying Paramagnetic Species in Reactions

2.5 GB of raw and processed Nuclear Magnetic Resonance data underpinning the PARATRACE method for real-time reaction monitoring. The dataset includes relaxation rate (R1) measurements, time-dependent concentration profiles, and methanol signal integrals from experiments described in Analytical Chemistry (2026). Authored by Nouran Hamed and colleagues, it supports the findings of the published research paper.

Use Cases

• Validating the PARATRACE method for real-time quantification of paramagnetic species based on the provided R1 measurements and concentration profiles.
• Comparing inversion recovery and PARATRACE techniques for measuring spin-lattice relaxation rates (R1) using the provided experimental data.
• Analyzing the timecourse of methanol signals in oxygen-free samples to understand baseline reaction conditions.
• Reproducing the figures and results from the associated Analytical Chemistry publication using the raw and processed data files.

Strengths

• Data volume is 2.5 GB, indicating a substantial collection of raw NMR experimental files.
• Includes both raw and processed data, facilitating reproducibility and secondary analysis.
• Explicitly linked to a peer-reviewed publication in Analytical Chemistry (2026, 98, 18).
• Released under the permissive CC-BY-4.0 license, allowing for broad 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 for certain statistical analyses.
• Description metadata is limited; actual data structure and quality require manual inspection after download.

Provenance

Source

figshare, associated with the research paper 'Real-Time NMR Quantification of Paramagnetic Species during Chemical Reactions'.

Collection Method

Experimental data collected via NMR spectroscopy using the PARATRACE and inversion recovery methods.

Freshness

Last updated 2026-06-02 09:27:15; freshness should be verified.