LC-MS / GC-MS Raw Data Helper

Overview

Parse peak lists or simple mzML-style text for peak picking, adduct matching, extracted-ion windows, and purity estimates. It is in the Spectra & Analysis category and is intended to support compound confirmation, chromatographic method planning, and first-pass spectral interpretation.

When To Use It

• You need a focused workflow for lc-ms / gc-ms raw data helper 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 - Chemistry input - type: textarea - Use formulas, names, SMILES-like text, reactions, or key=value options. Heavier engines will plug into this same app surface.

Recommended Workflow

• Provide the molecule, formula, peak list, chromatographic conditions, or instrument context; compare predicted features against measured data; then export the explanation and candidate table.
• 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: utility. ChemistryAtlas roadmap MVP: runnable report now; specialist cheminformatics/model backend plugs into this app surface next. Predicted or deconvoluted spectra should be compared with calibrated instrument output, standards, blanks, and replicate measurements.

How To Interpret Results

• Use predictions as confirmation aids, not as replacements for calibrated instrument software, standards, or expert spectral assignment.
• 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

mz,intensity
195.087,100000
217.069,23000
138.055,12000
exact_mass=194.0804
tolerance_da=0.02

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

• Assay / Dose-Response Analysis (assay-dose-response-analysis)
• NMR Data Processor (nmr-data-processor)
• CV / EIS Electrochemistry Analyzer (cv-eis-electrochemistry-analyzer)
• Peptide / Protein Calculator (peptide-protein-calculator)
• Optical Rotation / Chiral HPLC / ee Calculator (optical-rotation-chiral-hplc-ee-calculator)

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.