Uniqueness

It is easy
1. send your NIR data (we do not collect, share or sell your data)
2. receive your optimal model blueprint
3. build it, validate it, use it

We have a Chemometric software not to do chemometrics,
we have the solution to build an optimal model for your data
so you can get better NIR measurement results.

So we don’t name it a “Chemometric Software”.
It’s a service named, as that what it delivers, a Calibration Model.
It gives you an optimal chemometric model for your NIR data.
That is what you want to achieve.

So don’t bother about Chemometrics and endless helpless possibilities
and spend your time with clicking and waiting for a chemometric software,
when you can get an optimal model for your data as a service!

There is no lock-in.
Because there is no software to install.

There is no black-box.
Because the model is delivered as a detailed and complete blueprint in human readable form.

You stay independent.
Because you can always choose:
- You can still do it as you have done it before.
- You will experience that with the service you will get the better models faster and is inexpensive.

Let’s have a try
please contact us, so we can help you!

Summary of the NIR Chemometric survey polls

Summary of the NIR Chemometric survey polls (as of end of Sept. 2013)

The interesting finding is that most of the answers fit the following pattern. The most companies that use NIR have one NIR Instrument and only one employee that is able to develop NIR calibrations. For that the most common off-the-shelf chemometrics program is used and spent 2 hours or over a month and therefore gets no calibration training about the complex topics like Chemometrics and NIR Spectroscopy or only once (introduction). The calibration maintenance ranges from never to 3 times a year. Interestingly, there was no one who uses portable NIR instruments. We continue our surveys, for the discovery of new trends. Conclusion Seeing this picture, we think that there is huge potential to improve the calibrations. Advanced knowledge can help individuals to build the calibrations with best practices and improve their models accuracy and reliability. Once the decision and investment in NIR technology is done, you should get the best out of your data, because this extra NIR performance can be given by calibration optimization. We offer this as an easy to use and independent service.

NIR Spectroscopy and Chemometric surveys, polls and assessments

1. Calibration Developers
How many persons in your company are able to develop a NIR Calibration?

2. Calibration Development
How much time do you spend to develop a calibration model?

3. Chemometric Software / Spectroscopy Software
Which Chemometric Software are you using for NIR?

4. NIR Spectrometer Brand
Which NIR Spectrometer Brand do you use?

Please vote and see the assessments below.

Part 2, Part 3

Calibration Developers
How many persons in your company are able to develop a NIR Calibration?
Calibration Development
How much time do you spend to develop a calibration model?
Chemometric Software
Which Chemometric Software are you using for NIR?
NIR Spectrometer Brand
Which NIR Spectrometer Brand do you use?

Part 2, Part 3

Recent advanced chemometric methods

You are searching for recent advanced chemometric methods to get better calibration models for NIR?

Methods and algorithms like:

  • Artificial Neural Networks (ANN)
  • General Regression Neural Networks (GR-NN)
  • RBF Neural Networks (RBF-NN)
  • Support Vector Machines (SVM)
  • Multiway Partial Least Squares (MPLS),
  • Orthogonal PLS (OPLS), (O-PLS), OPLS-AA, OPLS-ANN
  • R-PLS, UVE-PLS, RUVE-PLS, LOCAL PLS
  • Hierarchical Kernel Partial Least Squares (HKPLS)
  • Random Forest (RF)
  • etc.

and data pre-processing methods like

  • Extended Multiplicative Signal Correction (EMSC)
  • Orthogonal Signal Correction (OSC)
  • Dynamic Orthogonal Projection (DOP)
  • Error Removal by Orthogonal Subtraction (EROS)
  • External Parameter Orthogonalization (EPO)
  • etc.

that are partly available as modules for software packages like Matlab, Octave, R-Project, etc.

Why invest a lot of time and money with new tools?
Have you tried it really hard to optimize your calibrations with standard chemometrics methods like Partial Least Squares (PLS), Principal Component Regression (PCR) and Multiple Linear Regression (MLR) which are available in all chemometric software packages?
Are you sure you have tried all the good rules and optimization possibilities?
Get it done right with the compatible standard methods, we are specialized in optimization and development of NIR calibrations, let us help you, give us a try!

Chemometrics

ChemoMetric

Definitions

  • Chemometrics is the science of extracting information from chemical systems by data-driven means. It is a highly interfacial discipline, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering. In this way, it mirrors several other interfacial ‘-metrics’ such as psychometrics and econometrics.
    - Wikipedia (2012)
  •  Chemometrics is the science of relating measurements made on a chemical system or process to the state of the system via application of mathematical or statistical methods. Chemometric research spans a wide area of different methods which can be applied in chemistry. There are techniques for collecting good data (optimization of experimental parameters, design of experiments, calibration, signal processing) and for getting information from these data (statistics, pattern recognition, modeling, structure-property-relationship estimations). Chemometrics tries to build a bridge between the methods and their application in chemistry.
    - The International Chemometrics Society (ICS)
  • Chemometrics is what chemometricians do. – Anonymous
  • Chemometrics is the application of mathematical and statistical techniques in chemistry.
  • Chemometrics is the application of mathematical or statistical methods to chemical data.

Links

What is NIR-Spectroscopy? (simple explanation, simply explained)

In the most cases a simple Halogen lamp emits light including the near infrared (NIR) spectrum (harmless radiation) to the sample/probe and the reflected light is measured. The light loses some energy on-and-in the sample depending on its physical and chemical (molecular) structure. The missing part of the light is treated as a fingerprint of the sample that is mathematically analyzed with prefabricated NIR calibration models (built with chemometric methods), based on trained known samples. That makes it possible to simultaneous analyze multiple physical- and chemical-properties (constituent, ingredient, analyte) within a few seconds and is non-destructive to samples.

The Ghost Calibrator

To explain our service in an other way, I use an analogy between a book and a calibration. Building good calibrations is like writing a good book (a bestseller). You can write in a foreign language (chemometrics) with a high sophisticated word-processor (the chemometric software) that has a grammar checker (an outlier detection).

Due to the complexity of the language (chemometrics) and the difficulty of the chosen book topic (the data) and the incomplete automatic grammar checker, you can never be sure if the grammar is correct and may not lead to misunderstanding (bad prediction performance).

So the best way is to let a native language speaker check and correct the text.
In that way (the analogy), you can see us even as a ghostwriter (a ghost calibration developer, a ghostcalibrator) that helps you, writing the book (with long year experience, consolidated knowledge, time saving, a lot of benefit).
The analogy fits very well, because you can define the topic of the book (with your data). Finally you own the calibration and you have the full insight in how it is done. You have it under full control.

NIR Chemometric Software

We develop the NIR calibration models with a manufacturer independent chemometrics software mainly with the widely used and proven methods of PLS and PCR, and supports all common data pretreatments. So with every manufacturer specific chemometric software the model can be used.

This are lists of compatible chemometric software packages:

Chemometric software as a support service

Chemometric software bundled with NIR-Spectrometers *

Standalone Chemometric software packages *

*) Disclaimer: We have no affiliation with any of these sites or their companies.

Chemometric Software
Which Chemometric Software are you using for NIR?

Benefit

The NIR Calibration service offers the following benefit:

Saving money

  • Improving the accuracy and reliability of already used NIR calibration models have high potential in various manufacturing processes as well as in quality assurance.
  • increased accuracy of analysis => better control of the production process => optimum process flow => better quality => less waste => more throughput.
  • quick and inexpensive to create professional NIR calibration models.
  • relief of their own staff

Time savings

  • for data cleaning (increasing data quality) – missing data, outlier search, wrong data (conflicting information), outlier removal
  • for the search for the optimal NIR model parameter settings (calibration set, wavelength selection, data pretreatments, factor selection)
  • for the calculation of different variations of the model
  • for the validation, evaluation and selection of the optimal model (error, SEP, RMSEP, RMSEC, RPD, fit, R2, bias, slope, …)
  • time-consuming calculation of huge calibration models
  • no long trial and error and waiting in the used NIR software until the calibrations seems to work

NIR analytical accuracy

  • higher reliability due to accuracy and robustness of NIR calibration models
  • the possibility of comparison with your own created or already existing or purchased NIR calibrations
  • what performance increase of analytical accuracy is possible
  • improvement of robustness with respect to change of the product matrix and possible instruments drift

Professional NIR calibration models

  • decades of experience in chemometrics for NIR spectroscopy
  • based on theoretical and applied good practice and know-how
  • application of various guidelines and rules
  • application of vendor-independent NIR chemometric software
  • outsourcing of NIR calibration method development and calibration equation maintenance
  • improving the robustness of NIR prediction model
  • avoid traps and pitfalls of the complicated chemometrics

Detailed results

  • The service provides optimal calibration settings for your NIR data.
  • You get full insight into the NIR calibration, as it is produced and detailed statistical values as a performance index assisted with graphics.