NIRCal

NIRCal

The powerful NIR method development tool

NIRCal is a powerful chemometric software package to develop robust NIR methods which lead to fast and reliable NIR prediction results.

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Overview

Benefits

Tailored to your need

Achieve the most appropriate calibration from a broad range of chemometric methods (PLS, PCR, MLR, SIMCA and cluster analysis)
Flexible pretreatment of spectral information leads to better prediction models
Allows the integration of existing NIR data from any vendor

Easy and powerful

Shorter method development time due to patented automation “Calibration Wizard”
Time savings through rapid calculation of large data sets
Shared database allows decentralized application of calibrations

Reliable results

Better understanding due to interactive graphical visualization of data
Reliable prediction results thanks to multiple criteria for outlier detection
Ingenious validation tools and detailed calibration protocols

Features

NIRCal Calibration wizard

Patented Calibration Wizard for automated knowledge-based calibration building. It 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).

NIRCal Quantitative Calibration Methods

Multivariate quantitative calibration methods Partial Least Square (PLS), Principal component Regression (PCR) , and Multi-Linear Regression (MLR).

NIRCal Model Validation

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.

NIRCal Qualitative Calibration Methods

Multivariate qualitative (classification, identification) calibration methods like CLUSTER and SIMCA. Multivariate data analysis with PCA.

NIRCal Interactive graphics

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.

NIRCal Data Pretreatment

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.

Technical Data

NIRCal Software data sheet en (1108 K)

Applications

NIRSolutions Feed and Forage

Test raw materials, premixes and finished products for
∙ moisture
∙ fat
∙ protein
∙ ash and fiber
∙ ADF and NDF
∙ amino acids

NIRSolutions Academia

Make new discoveries with BUCHI NIRSolutionsTM.
We support the researchers efforts with flexible products coupled with our application expertise.

NIRSolutions Environmental Analysis

Customize accurate calibrations to measure
∙ moisture, organic carboon and total nitrogen content of soils
∙ fertilizers formulation
∙ biogas potential of biodegadable feedstock and urban waste

NIRSolutions Food and Beverage

Control dairy, meat, milling and other food products for
∙ moisture
∙ macronutrients
∙ ash and fiber
∙ rheological properties

NIRSolutions Chemical

Control processes by
∙ raw material qualification
∙ hydroxyl number
measurement
∙ polymerization end-point
determination
∙ residual moisture/ solvent
quantification

NIRSolutions Pharma

Perform regulatory compliant
∙∙raw material identification
and/or qualification
∙∙tablet content uniformity
analysis
∙∙final product release testing

See more applications

Expert Advice

What are my commercial benefits of using NIR spectroscopy?

Read more about What are my commercial benefits of using NIR spectroscopy?

Research and quality control laboratories benefit from NIRS alike. While researchers can accelerate their experimentation, QC departments benefit from the ability to analyze hundreds of samples per day – both saving substantial amounts of time and money.

Do I need to calibrate my BUCHI FT-NIR spectrometer?

Read more about Do I need to calibrate my BUCHI FT-NIR spectrometer?

There is no need for instrument calibration. The term “calibration” is used in NIR with two different meanings:

Unlike other NIR instruments, the BUCHI instrument does not need to be calibrated since the accuracy is ensured by internal standards and permanent laser-aided alignment.
In NIR spectroscopy a calibration model is generally required to interpret sample data. This model needs to be developed on setup of the application. BUCHI’s NIRCal software makes it straight forward to develop robust and reliable calibrations by correlating NIR data with reference analytics.

What is chemometrics?

Read more about What is chemometrics?

Chemometrics is the application of mathematical and statistical algorithms to sample spectra in order to extract the relevant information. Developing calibration models by correlating known results from reference analysis to an NIR spectra database enables the prediction of chemical or physical properties of unknown samples.

What does it mean that NIR spectra need pretreatment?

Read more about What does it mean that NIR spectra need pretreatment?

Statistical pretreatments like normalization or derivatives are commonly used to eliminate noise included in spectral data. BUCHI’s NIRCal software provides the broadest range of pretreatment functions and other tools to optimise your dataset leading to powerful calibration models.

Can NIR spectroscopy completely replace reference analytics?

Read more about Can NIR spectroscopy completely replace reference analytics?

Replace completely the reference analytics is not the target. NIR spectroscopy is a powerful technique to rapidly and reliably screen samples and therewith eliminate a lot of routine analysis. A limited amount of reference analysis is still needed to develop the initial calibration models and to periodically verify their performance.

How many parameters can be analyzed simultaneously?

Read more about How many parameters can be analyzed simultaneously?

While the number of parameters measurable within a calibration model is only limited by computing power and complexity of the analysis, it is common to analyze 15-30 properties at the same time.

Downloads

NIRCal® Software Product Brochure en (485 K)

NIRSolution en (3909 K)

NIRCal Software data sheet en (1108 K)

NIRCal Software Manual (14262 K)

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