Templates
Templates are runnable workflow starters. A good template is not just a graph of nodes; it is a scientific story with an input, a processing path, a primary plot or metric, and a next decision.
Use templates when you want to move quickly from a dataset to a defensible first result. After the first run, edit the workflow: change preprocessing, adjust model settings, add validation nodes, or replace the starter data with your own imported dataset.
flowchart LR
D[Dataset] --> Q[Quality check]
Q --> P[Preprocess]
P --> M[Model or analysis]
M --> V[Validate and interpret]
V --> R[Report or export]Strong First Templates
| Template family | Use it when | Primary output | What to decide next |
|---|---|---|---|
| PCA exploratory analysis | You need to understand sample structure before modeling | Scores, loadings, explained variance, diagnostics | Whether preprocessing and sample grouping make scientific sense |
| PLS calibration | Spectra have quantitative reference values | Predicted vs measured, RMSEP/R2/bias, VIP, coefficients | Whether validation design and target alignment are trustworthy |
| Representative or peak-guided PLS | You want a compact calibration workflow with variable interpretation | Calibration metrics plus selected regions or peak-driven features | Whether the reduced model remains chemically plausible |
| KNN, PLS-DA, SIMCA | Samples have class labels or QC acceptance categories | Confusion matrix, class metrics, SIMCA acceptance diagnostics | Whether class design, rejects, and holdout samples are appropriate |
| MCR-ALS | Mixtures contain overlapping spectral components | Resolved spectra, concentration-like profiles, lack-of-fit | Whether the resolved components are chemically defensible |
| Peak ID and Compare vs Library | You need local spectral features, tentative assignments, or reference-spectrum evidence | Peak table, AI-labeled assignment draft, HQI/cosine library ranking | Whether peaks, assignments, and library matches agree with sample chemistry and metadata |
How to Read a Template Page
Each template page explains:
- expected input data and metadata
- the end-to-end workflow path
- the plots, tables, metrics, and artifacts it should produce
- how a scientist should review the result
- common failure modes before using the output in a report
The repository may contain templates marked wip. They should not be treated as production onboarding paths until their data source, plots, metrics, and story are verified.
Peak ID and Compare vs Library are described as a template family because they are often assembled from the Peak Detection starter, reference-library data nodes, and the Compare vs Library node. See Peak ID and Library Comparison for the end-to-end interpretation path.