Features

The Buchi NIRCal chemometric software has proven its value in practice for more than 10 years and is praised by experts. The ultimate chemometric software for NIR spectroscopy.

• Stand-aloneChemometric software specifically developed for (NIR-) spectroscopic data.
• Patented Calibration Wizard for automated knowledge-based calibration building
• extendable with NIRCal add-ons like NIRCal Toolbox
• Database (SQL Server) or file based data handling
• Tree-based project data overview in NIR-Explorer (spectra, properties, calibrations, matrices)
• Powerful and flexible Chemometric algorithms for optimal calibration model creation
• Calculations in double-precision64bit
• Highly interactive Data Visualization for data exploration and data cleaning

NIRCal is database oriented and includes an integrated user management feature. Calibrations of NIRCal are incorporated directly in the application with the NIRWare Application Designer.

• Works together with NIRWare
• Uses the same security settings as the NIRWare Software Suite
• Tracked Calibration development Life Cycle

The Calibration Wizard allows fast and easy development and validation of calibrations without any chemometric knowledge. The Calibration Wizard automatically finds the optimal parameters for your calibration from a large number of possibilities. The quality of the individual Wizard calibrations is determined via the NIRCal Q-Value (Calibration Quality Value). The Calibration Wizard and the Q-Value are the result of our vast, accumulated chemometric expertise. The patented Calibration Wizard leads even inexperienced users quickly and completely to powerful and stable calibrations - without requiring any in-depth chemometric understanding.

For validation of the model, you can define a separate validation set. In addition, you also have the option of Cross Validation. Various statistical parameters (SEC, SEP, BIAS, PRESS, r2, … ) assist you in validating calibrations. Statistical tests such as Durbin-Watson or t-Test help you interpret data with a higher degree of reliability. The Durbin- Watson Test checks quantitative methods for linearity. The t-Test checks the equivalence of the validation sample results versus the reference values.

Various reports are available for external validation for quantitative and qualitative calibrations. Accurate tests and optimizations are possible with the aid of the listing of non-identification, misidentification, and additional valuable data.

• Multivariate quantitative and qualitative (classification, identification) calibration methods
  PLS, PCR, MLR and CLUSTER, SIMCA.
  Multivariate data analysis with PCA.
• Large selection of 45 data pre-processing algorithms (pretreatments) that can be used in any sequence, e.g. normalization, SNV, derivatives (1st, 2nd, 3rd), smoothing, transformations, offset correction, MSC, custom linear filtering
• Arbitrary free wavelength (variable) selection possible (pretreatments depends on wavelength selection)
• Validation Set or Cross Validation with different grouping algorithms and jack-knifing
• Detailed Calibration Protocol including calibration version, all parameter settings, prediction results, used spectra
• Prediction protocols of selected external spectra to compare calibration performance and robustness
• Outlier Detection in modelling and prediction (Property, Residual, Leverage, Score)

Data Visualization is essential for data exploration, outlier detection and data cleaning.
In NIRCal highly interactive graphical visualization of spectral data and all type of chemometric parameters and results can be combined in different plot types

• line plot
• parallel coordinates plot
• scatter plot in 1D, 2D and 3D
• surface plot in 2D and 3D
• data table 

and interaction with

• selecting
• zooming
• panning
• scrolling
• rotating
• resizing
• coloring
• visibility
• data info tooltips

Easy selection of data sets (spectra, properties, wavelength, principal components) in graphics and tables. 

• Data link within all plots as well as tables.
• Immediately switching between wavenumber [1/cm] and wavelength [nm].
• Overview plots
• Dependency plots (data versus time, creator, instrument, property)
• Fast calculation speed
• Graphics for large amount of data

• Data exchange formats: JCAMP-DX(jdx, dx, jcm), GRAMS (spc), MATLAB (dat), EXCEL (xls), ASCII (csv)
• Cut and paste from tables and plots as Bitmap (bmp) or Windows Enhanced Metafile (emf)
• Spectra Converter to transfer NIRFlex N-400 spectra to the new NIRFlex N-500

Integrated BASIC macro programming environment to customize NIRCal directly or externally via COM interface to access the predictor, custom import/export, data conversion, data selection, calibration optimization.