Experiment Management

The Experiments module is the central hub for managing spectral data. It handles versioning, metadata tracking, and organization of your experimental datasets.

Creating a New Experiment

1. Navigate to Experiments in the sidebar.
2. Click the Create tab.
3. Fill in the details:
   • Name: A unique, descriptive name.
   • Description: Experimental goals and notes.
   • Hardware: (Optional) Spectrometer details.
   • DOE Setup: (Optional) Link to a Design of Experiments configuration.
4. Click Create Experiment.

Uploading Files

Once an experiment is created, you can add data: 1. Select the experiment from the Overview tab. 2. Switch to the Files tab. 3. Select the data stage: * Raw: Unprocessed instrument outputs. * Preprocessed: Data after baseline correction, etc. * Synthetic: Generated spectra. 4. Drag & drop files or browse to upload. * Supported Formats: CSV, JCAMP-DX (.jdx), SPC, SpectroChemPy formats.

Version Control

SpectraSherpa tracks changes to your datasets: 1. Go to the Versions tab. 2. Click Create Version to snapshot the current state. 3. Restore previous versions anytime using the restore icon.

DOE Calibration Data

For calibration studies (Project 1), you can configure detailed experimental factors: * Sample Factors: Concentration, ratios, types. * Method Factors: Temperature, integration time. * Run Sequence: Define the exact order and conditions of your runs.

Files uploaded to these experiments can be automatically matched to their run conditions in the Acquisition Matching section.