ISA CALC+

ISA Calc+ is an extensive software tool for analysing spectra recorded with the ISA UV/Vis Spectrometer.

It includes the basic tool ISA Calc+ with the following functions.

ISA Calc+ includes a large selection of proven statistical techniques including PLS, PCR, MLR, PCA Library and Cluster Model, enabling you to select the optimum technique for a particular analysis. The free combination of MLR and Factor Models with outlier diagnosis ensures the best possible calibration.

Using ISA Calc+ you can generate complete calibrations  for the ISA UV/Vis Spectrometer, which can be used 
immediately to calculate the quantitative and qualitative properties of unknown samples.

ISA Calc+ functions proven statistical techniques:
Quantitative factor analysis methods:
- Principal Component Regression (PCR)
- Partial Least Squares Regression (PLSR)
- Multiple Linear Regression (MLR) with free combination search for optimum analysis results
- PCA library and cluster models for positive sample identification and qualification
- Free combination of MLR and factor models with outlier identification to generate the best possible results

Import formats:
- JCAMP *.dx, *.jdx (for converting other formats to *.dx or *.jdx with ISA Utilities)
- GRAMS Multifiles *.spc (for converting other formats to *.spc with ISA Utilities)
- Unscrambler *.una, *.uns
- Sesame Project files *.spf
- Binary *.dat

Data pre-treatment and spectrum selection:
- Standardisation
- Smoothing
- Derivatives
- Standard Normal Variate (SNV)
- Combinations of all transformation algorithms
- Filter tools for spectrum selection, e.g. by extinction value for freely selectable wavelength, outliers or attribute values

Graphic functions:
A selection of user-friendly tools is provided using the techniques of factor analysis to evaluate the primary and secondary data.

ISA Calc+ provides the following additional functions:

Up to 50 calibration models can be developed in parallel using a workflow scheme with step-by-step guidance.
With its well-arranged user interface, innovative functions and scalable automation this new program provides a powerful tool for both beginners and experts.

Workflow of ISA Calc+:
1. Selection of the working series and the sample properties to be modelled creation of test and calibration data sets
2. Selection of the transformations for spectra pre-treatment
3. Configuration of regression models
4. Computation of all models
5. Display of all calibration results
6. Configuration of prediction tests
7. Display of all test results
8. Validation of selected models
9. Summary of all results

Features of ISA Calc+ include:
- Selection of transformation for spectra pre-treatment depending on variance and covariance analytical considerations
- Implementation of detrend pre-treatment as polynomial regression
- Multivariate modelling with PLS-Regression and MLR Combination Search
- Significance test for comparison of alternative models
- Automated processing is individually configured for each wizard-step
- Automated outlier removal
- Prediction with estimated measurement uncertainty
- Significance tests for bias and skew
- User administration with storage of preferential settings for all steps

For the preparation of the calculation and calibration to the desired parameters, it is necessary that for each parameter reference values (via chemical laboratory) are provided by the client.

ISA Calc+ can only be used in combination with the BlueBox PC Software.