caliX Spectral Suite
Build your calibration models in minutes, not weeks. caliX is an advanced chemometrics and machine learning suite for developing high-precision NIR calibration models, performing spectral preprocessing, and executing automated regression analyses.
Data Import Workspace
Import raw spectral scans and laboratory reference values from Excel worksheets or CSV files.
Professional Chemometrics Workspace
caliX is designed to build highly accurate quantitative prediction models and qualitative classifiers from raw spectral data. Regardless of whether you work with Near-Infrared (NIR), Fourier Transform Infrared (FTIR), or Raman spectrometers, caliX converts complex, high-dimensional light reflectance/absorbance spectra into directly usable chemical parameters such as protein, moisture, fat, fiber, or active pharmaceutical ingredient (API) content.
Rather than forcing the user to manually run thousands of trial-and-error regressions, caliX coordinates advanced machine learning and statistical models to automatically discover the mathematical relationship between raw spectra and reference values. The platform unifies the entire calibration workflow within a single premium interface.
Eight-Module Workflow
caliX unifies the entire chemometrics process into a sequential, module-based pipeline from raw spectra to production-ready models.
Data
Data loading, cleaning and reference analysis.
Regression
(Manual)
Quantitative modeling with manual optimization.
Regression
(Automatic)
AI-powered automated quantitative modeling.
Classification
Qualitative analysis and sample grouping.
Identification
Qualitative material identification by spectral library matching.
Prediction
Field mode for unknown sample prediction.
Data Transfer
Model and device standardization.
Model Converter
Convert and export calibration models for deployment.
Core Calibration Capabilities
Data Engine & Thinning
Clean raw datasets automatically using PCA and PLS leverage metrics. Reduce identical inline scan load using smart Data Thinning algorithms while preserving variance.
Spectral Preprocessing
Apply mathematical filters to eliminate light scatter and baseline drift. Supports SNV, MSC, Detrending, Autoscaling, and Savitzky-Golay derivative smoothing.
AutoML Grid Search
Automate trial-and-error model development. AutoML sweeps up to 95 unique pipeline combinations in seconds, highlighting the star-marked elbow point to prevent overfitting.
Multivariate Algorithms
Build quantitative calibrations with PLS, Robust PLS, Principal Component Regression (PCR), and L1/L2 regularized methods like Ridge, Lasso, and ElasticNet.
Qualitative Grouping
Develop qualitative classifiers to verify product origin and authenticity. Utilize PCA for unsupervised cluster visualization and PLS-DA for category separation.
Spectrometer Standardization
Transfer master models to slave instruments effortlessly. caliX adjusts for hardware variance using Piecewise Direct Standardization (PDS) and Slope/Bias correction (SBC).
Algorithms & Methods Directory
Outlier Detection
- PCA Influence Hotelling T² & Q-Residuals
- PLS Leverage High-influence sample tracking
- Mahalanobis Distance Multivariate covariance check
- Isolation Forest Tree-based anomaly forest
- KNN Distance Nearest neighbor isolation detection
Spectral Preprocessing
- SNV & MSC Scatter corrections for solid grains
- Derivatives 1st & 2nd order SG derivatives
- Detrend Fits & subtracts polynomial sloped curve
- Centering & Scaling Mean Center, Autoscale, SNVD
Regression Algorithms
- Partial Least Squares (PLS) Standard & Robust outlier-resistant PLS
- PCR & Ridge Principal Component & L2 regularized
- Lasso & ElasticNet L1 penalty & combined sparse regressions
- Robust Huber Algorithm resistant to extreme data errors
AutoML Search & Stats
- Optimization Modes Fast, Standard, Full, Robust, Advanced
- Algorithms Swept PLS (MOONIPALS, SIMPLS, NIPALS)
- Model Configuration Max Components (LV), K-Folds (CV)
- Cleaning & Cutoffs AI_Pure, GH/NH, Q-Res / T-Cutoff
Download caliX Installer
Download the latest caliX chemometrics software package. Includes the full calibration development suite with PLS regression, PCA classification, and model validation tools.
caliX requires a valid USTECH license key. Contact info@ustechinnovations.com for activation support.