ChemrytMatrixIQ
Hair dye diffusion, sensitization, and chromophore screening for formulation scientists.
Molecule Loader
Draw in JSME or paste a SMILES string, then click Analyze Molecule to start analysis before adding it to the batch matrix.
FAQ Before you run ChemrytMatrixIQ
What should I load first?
Start with one developer, coupler, or additive as a clean SMILES entry. Use Analyze Molecule for a single readout, then Add to Batch if you want matrix-level screening.
When do I use batch mode?
Switch to Batch Process when you want to compare multiple candidates together, filter by passing structures, or generate the matrix JSON, HTML, and PDF reports.
How should I read the first result?
Check the descriptor grid and scientist gates first, then review transport, compliance, toxicology, and color panels to decide whether the structure is formulation-ready.
Batch Structure Matrix
Paste one molecule per line as ID, name, SMILES or just SMILES.
MatrixIQ-20260806-153124
Debug trace ready.
Descriptor Grid
Core molecular descriptors used by downstream screening models.
| SMILES | MW | TPSA | LogP | HBD/HBA | Safety |
|---|---|---|---|---|---|
| Run analysis to populate the matrix. | |||||
Global Regulatory Compliance
Region-specific restriction flags, ready-use concentration checks, and required warning labels.
Run analysis to build the formulation.
Regional review
Hair vs. Skin Penetration
Hair-fiber penetration index mapped against transdermal skin permeability for formulation targeting.
Under the Hood How this plot is generated
Skin Permeability (log Kp)
Calculated using an enterprise Quantitative Structure-Permeability Relationship (QSPR) model based on molecular weight (MW), lipophilicity (logP), and hydrogen bond dynamics (HBD/HBA).
Hair-Fiber Penetration Index
Determined by a competitive diffusion matrix that factors TPSA thresholds, charge state at formulation pH, and structural molecular volume relative to cuticle interstitial spaces.
Proxy Mapping
For paired systems such as PPD + Resorcinol, coordinates reflect the simulated post-reaction coupled complex, contrasting localized hair retention against the higher transdermal risk of unreacted monomers.
Pairing Matrix
Developer-coupler product screening through the active descriptor, chromophore, and safety models.
Sensitization & QSTR
Scientist workflow: establish endpoint evidence, map the skin-sensitization AOP, simulate activation, integrate the conclusion, then design or read across.
Model Readouts
Hair dye formulation models for sensitization, mutagenicity, cosmetic restrictions, skin exposure, solubility, and chromophore shade behavior.
Chromophore Spectrum
Model/proxy color, coupled dye spectrum, visual swatches, fading risk, and predicted wash/UV retention.
SELFIES Studio
Robust molecular string encoding, decode-to-structure, and safer analog enumeration.
Audit Trail
Override records are kept in the session and sent to the audit endpoint.