Quantitative NMR Yield Calculator

Quantitative NMR lab tool

Use internal-standard qNMR measurements to estimate the amount of product and the reaction yield.

Use quantitative NMR acquisition parameters for reliable integration. For quantitative ¹⁹F NMR, use a validated quantitative ¹⁹F acquisition method.

Internal standards included 5

Supported nuclei ¹H and ¹⁹F

Output Amount and yield

Inputs

Experimental data

Select reference Reference signal used

Reference molar mass (g/mol) Number of equivalent nuclei represented by the reference signal

Reference mass (mg) Reference purity (%)

Reference integral Analyte integral

Number of equivalent nuclei represented by the analyte signal Theoretical analyte amount (mmol)

Results

Calculated output

Reaction yield Not set

Analyte amount Not set

Reference mmol Not set

Molar ratio Not set

Calculation flow

Choose a reference and enter your integrals to calculate the amount of unknown and overall yield.

Reference library

Method

How the calculation works

n_analyte = n_reference × (I_analyte/N_analyte) ÷ (I_reference/N_reference)

The reference amount is calculated from its mass, molar mass, and the purity entered from the bottle label. Use non-overlapping signals acquired under quantitative conditions. Ensure that the relaxation delay is appropriate for the nuclei being integrated, and apply reliable phase and baseline correction.

Worked example

For 10.00 mg of 98.0% 1,3,5-trimethoxybenzene, a 3H reference integral of 3.00 and a 1H analyte integral of 2.45 correspond to 0.143 mmol analyte. If 0.50 mmol was expected, the calculated yield is 28.6%.

Limitations: peak overlap and non-quantitative acquisition conditions can dominate the uncertainty. Relaxation, pulse calibration, baseline and phase correction, weighing uncertainty, and the entered standard purity also affect the result. Report precision that reflects the experiment.

Tool version 1.1, released 21 July 2026. Molar masses are shown with each internal standard. Purity is supplied by the user and should be checked against the bottle label and the laboratory’s validated method. The worked example above is the calculation check used for version 1.1.

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