Yield / Conversion Calculator

Overview

Calculate theoretical yield, percent yield, conversion, and optional ee from direct values or reaction stoichiometry. It is in the Bench Calculators category and is intended to reduce everyday wet-lab arithmetic into auditable worksheets.

When To Use It

• You need a focused workflow for yield / conversion calculator without leaving ChemistryAtlas.
• You want a result that can be saved, shared, or chained into another chemistry app.
• You want the calculation assumptions and limitations visible next to the output.

Inputs

• text - Yield or conversion worksheet - type: textarea - required - Enter a reaction plus limiting_mmol and actual_mass_g, or direct theoretical_mass_g and actual_mass_g. Optional conversion/ee fields are supported.

Recommended Workflow

• Enter quantities with units, check the parsed values, run the calculation, then copy the worksheet into a notebook, reagent label, or weigh-out sheet.
• Start with the smallest representative input, confirm the parser understood it, then scale to a larger list or workflow.
• Save the generated report when the result will feed a notebook entry, route review, model comparison, or team discussion.

Outputs

• A Markdown-style chemistry report with parsed inputs, assumptions, and calculated or predicted results.
• Structured tables when the app returns multiple compounds, reagents, routes, peaks, candidates, or model rows.
• Warnings, fallback notes, and sidecar availability messages when a specialized engine is not installed or not reachable.

Method And Backend Notes

This app has a runnable ChemistryAtlas backend path. Backend type: rule. Shares reaction parsing with the stoichiometry calculator, but presents a compact yield/conversion worksheet. The worksheet is designed to be auditable: keep units explicit, check limiting assumptions, and copy the final calculation trail into your notebook.

How To Interpret Results

• Review significant figures, hydration state, purity, density, and stock concentration assumptions before using the numbers at the bench.
• Compare results across related molecules, controls, blanks, literature examples, or known reactions whenever possible.
• For decisions that affect safety, synthesis scale-up, biological testing, purchasing, or publication, verify with primary data and expert review.

Example Input

2 H2 + O2 -> 2 H2O
limiting=H2
limiting_mmol=10
actual_mass_g=0.17
initial_mmol=10
remaining_mmol=1.2

Common Checks Before Acting

• Confirm names, salts, stereochemistry, tautomers, protonation state, and hydration state.
• Check units, concentrations, equivalent definitions, and significant figures.
• Record external database versions, model versions, sidecar availability, and any manual edits made after the app output.

Related Apps

• Reaction Stoichiometry Calculator (reaction-stoichiometry)
• Solution Prep Suite (solution-prep-suite)
• Molecular Weight / Percent Composition Calculator (molecular-weight-composition)
• Green Chemistry Metrics (green-chemistry-metrics)
• Solubility + Crystallization Planner (solubility-crystallization-planner)

Acknowledgements And Validation

• ChemistryAtlas documentation and UI were prepared for chemistry discovery workflows.
• Where available, calculations may use open-source cheminformatics, reaction-informatics, spectra, docking, or machine-learning engines such as RDKit-family tooling, ASKCOS-style sidecars, ChemProp, ms-pred/ICEBERG, PyScreener, and MolPAL.
• Always verify important results against primary literature, official SDS records, instrument software, validated models, and local laboratory procedures.