Metabolomics & Small Molecule Calculators

Metabolomics and small molecule calculators simplify data interpretation in biochemical profiling, metabolic flux analysis, and pathway mapping. These interactive tools help students, biochemists, and systems biologists calculate molecular masses, concentrations, isotopic enrichment, and energy yield with precision and speed.

Instantly convert m/z ratios, estimate retention factors, compute molecular weight from formula, or assess reaction yield and stoichiometry. Each metabolomics calculator applies standard biochemical equations to enhance reproducibility and understanding in LC–MS, GC–MS, and NMR-based metabolomic workflows.

⚠ Disclaimer: These calculators provide simplified estimates for educational and research purposes only and are not intended for clinical diagnostics or regulatory use.

Molecular Weight Calculator

Number of Carbon (C) Number of Hydrogen (H) Number of Oxygen (O) Number of Nitrogen (N)

MW = Σ(atomic mass × atoms)

m/z Ratio Calculator

Molecular mass (Da) Charge (z)

m/z = mass / charge

Concentration Converter (μM ↔ mg/L)

Molecular weight (g/mol) Concentration (μM)

mg/L = μM × MW / 1000

Reaction Yield Calculator

Theoretical yield (g) Actual yield (g)

Yield = (Actual / Theoretical) × 100%

Isotopic Enrichment Estimator

Labeled abundance (%) Natural abundance (%)

Enrichment = Labeled – Natural

Chromatographic Retention Factor (k′)

Retention time (tR, min) Dead time (t0, min)

k′ = (tR – t0) / t0

LogP (Partition Coefficient) Estimator

Concentration in octanol Concentration in water

LogP = log10([octanol]/[water])

Reaction Stoichiometry Check

Reactant moles Product moles

ATP Energy Yield Estimator

Substrate oxidized (mol) ATP per mol substrate

Metabolic Pathway Flux Ratio

Flux A (mmol/min) Flux B (mmol/min)

Flux ratio = A / B