Before You Start

Define the candidate role—electrolyte solvent, additive, redox mediator, anolyte, catholyte, interphase precursor, electrode material, OLED emitter, or transport material.
Have the exact structure, sample or batch ID, battery or device architecture, voltage reference, temperature, formulation, and available experimental evidence ready.
For electrochemical comparison, record electrode material, reference electrode, solvent and salt, concentration, scan rate, temperature, water content, and measurement method.
Use a modern browser with JavaScript enabled. Prediction, geometry, dataset, formulation, export, and audit modules rely on application services.

Step-By-Step Tutorial

Open ChemrytEM. Ferrocene is the default reference; replace it when reviewing another electronic or battery material.
Draw the molecule in JSME or paste a SMILES, InChI, or name. Enter the Structure ID, Name, Use Case, and Batch/Project, then click `Load Structure`.
Choose the relevant Sample Module and battery architecture. Confirm the displayed ion, coordination range, and voltage-reference context before analysis.
Inspect the JSME and 3D views, then click `Analyze Molecule` to synchronize the structure and `Run Prediction` to build the result modules.
Review `Structure`, `Electrochem`, `Thermal`, and `Solvation` first. Check the prediction method, units, reference electrode, battery context, and evidence status for each value.
Use `Formulation` to construct and compare a multi-component recipe, calculate preparation quantities, test solvent swaps, and lock a baseline for comparison.
Use `Screening`, `Dataset`, `Geometry`, and `Model` to compare candidate tradeoffs, inspect electrochemical-window overlap, explore structure-property patterns, examine 3D coordination, and review model applicability.
In the Battery Chemist Dataset, upload CV data when available and review `CV & ESW`, `System & Role`, `Solvation & Formulation`, and `Advanced Workbench` evidence.
Use `Export` and `Audit` to generate a traceable hand-off, and document formulation, reference scale, temperature, electrode, scan conditions, assumptions, and experimental validation needs.

Workflow A — Predict an Electronic or Battery Material

Use this workflow for a single candidate before formulation or experimental comparison.

Replace the default ferrocene reference by drawing the candidate or pasting a SMILES, InChI, or recognized name.
Enter Structure ID, Name, Use Case, and Batch/Project. Choose the closest Sample Module only when its benchmark context is relevant.
Select the intended battery architecture. Confirm the displayed carrier ion, radius, coordination range, and voltage reference.
Click `Load Structure`, inspect JSME and 3D views, and confirm that metals, disconnected components, charges, and stereochemistry were preserved.
Click `Analyze Molecule`, then `Run Prediction`. Wait until summary cards and all result tabs finish loading.
Review Structure identity and electronic topology before Electrochem, Thermal, Solvation, and model-driven results.

Workflow B — Build and Compare a Battery Formulation

Use this workflow to turn molecule screening into a controlled recipe comparison.

Open `Formulation` and confirm the active solvent, salt, additive, and candidate roles.
Choose a mass, volume, or molarity basis and enter every component using consistent units, molecular weights, densities, and concentrations.
Set the target batch volume, inspect calculated quantities, and use solvent swaps or the blend tuner to explore alternatives.
Select `Lock current baseline` before changing the recipe, or use the standard 1 M LiPF6 EC:DMC baseline when scientifically appropriate.
Compare dielectric, boiling, viscosity, conductivity, electrochemical, solvation, safety, and compatibility changes—not a single optimized metric.
Export the bench recipe and add drying, mixing order, atmosphere, filtration, storage, and QC instructions from the validated laboratory SOP.

Workflow C — Reconcile Prediction with CV Evidence

Use the Battery Chemist Dataset when cyclic-voltammetry data are available.

Open `Electrochem`, locate the Battery Chemist Dataset, and select `CV & ESW`.
Upload a supported CSV or TXT trace and confirm the file, point count, potential axis, current units, scan direction, and detected oxidation and reduction markers.
Compare experimental and predicted stability windows only after aligning both values to the same reference scale and conditions.
Use the reference-electrode converter as an auditable arithmetic aid; record the offset assumptions and any solvent or junction correction not represented.
Review residuals and disagreement direction. Treat disagreement as a prompt to inspect formulation, electrode catalysis, kinetics, concentration, water, scan rate, and model domain.
Use `System & Role` and `Solvation & Formulation` to connect the molecule to carrier compatibility and the actual electrolyte environment.

Workflow D — Screen and Shortlist Candidates

Use the Screening module to compare tradeoffs across a structurally related set.

Choose the role preset that matches the project and confirm which candidates satisfy its descriptor-based filters.
Select two Pareto objectives and a pinned reference. A Pareto-front candidate is non-dominated only for the active set and selected objectives.
Review candidate-versus-host ESW overlap and distinguish predicted compatibility from intended SEI or CEI formation.
Inspect structure-property activity relationships and R-group clusters to identify motifs associated with the selected response.
Advance shortlisted candidates to orthogonal predictions, synthesis or sourcing assessment, CV/LSV, impedance, thermal, conductivity, viscosity, and cycling validation.

Complete Module Guide

Module	What to review	How to use the result
Structure	Identity, descriptors, energy levels, electrochemical window, electronic topology, material role, battery-fit cues, and structure-linked highlights.	Confirm chemical form and understand the structural basis of predictions.
Electrochem	Oxidation and reduction behavior, stability-window context, target-specific interpretation, experimental CV/ESW tools, and reference conversion.	Plan electrochemical validation and reconcile predictions with measured traces.
Thermal	Melting, boiling, flash, autoignition, decomposition and runaway windows, operating scenario, and handling margins.	Set DSC/TGA/ARC and handling follow-up; do not infer device safety from one predicted limit.
Solvation	Carrier binding, donor or acceptor cues, desolvation proxies, transport burden, coordination visualization, and interphase tradeoffs.	Prioritize spectroscopy, simulation, impedance, and rate-capability experiments.
Formulation	Multi-component recipe, basis conversion, quantities, solvent swaps, blend properties, baseline comparison, and bench-recipe export.	Create reproducible prototype recipes and compare formulation tradeoffs.
Screening	Role presets, candidate filtering, Pareto plot, ESW overlap, motif correlation, R-group analysis, and structural clusters.	Shortlist candidates without collapsing the decision into one property.
Dataset	Reference candidates, nearest materials, project context, and evidence-linked comparisons.	Check whether conclusions are supported by relevant comparators.
Geometry	Generated 3D coordinates, donor contacts, steric envelope, electron-rich regions, and cation approach cues.	Create geometry hypotheses for higher-level calculations; verify failed or implausible embeddings.
Model	Endpoint values, model source, applicability, uncertainty, fallbacks, and status.	Separate model evidence from heuristic or reference values and identify gaps.
Export	Structured result, formulation, recipe, or project hand-off outputs.	Share a versioned snapshot with structure, context, units, method, and validation status.
Audit	Input, chemistry context, timestamps, module status, assumptions, and trace information.	Support reproducibility and explain which configuration generated a result.

Worked Example

Input

Use ferrocene as a reference standard, retain its charged organometallic representation, select Electrochemistry CV testing, and choose the relevant battery reference context.

Prediction

Run analysis and prediction; record identity, energy levels, oxidation/reduction window, thermal margins, and model or heuristic status.

Experimental comparison

Upload a ferrocene CV trace, verify Fc/Fc+ reference conditions, compare detected peaks and predicted values, and document residuals.

Decision

Use ferrocene as a calibration or comparison anchor—not as universal proof of candidate performance—and export the context and validation record.

Troubleshooting

Problem	Likely cause	What to do
Metal or component disappears	Structure standardization may have removed an organometallic center or disconnected component.	Stop interpretation, reload the explicit structure, verify the authoritative SMILES, and do not accept a result if the backend form differs.
Prediction tabs do not appear	Analysis failed, a service is unavailable, or the structure or chemistry context changed after analysis.	Read the visible status, correct the structure or context, rerun analysis, then run prediction again.
Voltage values appear inconsistent	Different reference electrodes, chemistry contexts, or sign conventions are being compared.	Convert to one reference scale, record offsets and conditions, and confirm oxidation/reduction definitions before comparison.
CV upload is not interpreted correctly	Columns, delimiters, headers, units, scan order, or file format may not match the parser.	Use a clean CSV/TXT with numeric potential and current columns, confirm units, and compare detected markers with the raw trace.
Formulation totals or recipe quantities are wrong	Mixed mass, volume, and molarity bases or incorrect density/MW inputs are present.	Choose one active basis, verify component properties and totals, then recalculate before export.
3D coordination looks implausible	The view is an embedded or heuristic geometry, not a validated solvated complex.	Treat it as a hypothesis; verify protonation, charge, spin and coordination with appropriate quantum or molecular simulation.
A Pareto winner changes	The candidate set, role preset, objectives, or pinned reference changed.	Record the active configuration and evaluate robustness across relevant objectives and experimental constraints.
Export is stale	Structure, battery architecture, use case, or formulation changed after the last run.	Rerun analysis and prediction, confirm module timestamps or audit context, and export a new version.

Tutorial Notes

Keep voltage values on a clearly stated reference-electrode scale. Apply reference conversions only with the assumptions and solvent or junction limitations recorded.
Select the correct battery architecture before prediction; ion radius, coordination, voltage reference, and interpretation change with the chemistry context.
Predicted electrochemical windows, desolvation energies, solvation shells, transport values, and geometry cues are screening estimates and may omit electrode, salt, concentration, and kinetic effects.
Use experimental CV/LSV, impedance, thermal, conductivity, viscosity, cycling, and materials-characterization data to validate shortlisted candidates.
When comparing formulations, keep the basis, total quantity, temperature, water content, salt concentration, and component purity consistent.

Good Practice

ChemrytEM supports electronic-material and battery R&D screening. Confirm electrochemical, thermal, transport, interphase, formulation, cycling, and device conclusions with controlled experiments, appropriate reference standards, validated methods, and domain-expert review.