It is easy
your NIR data
(we do not collect, share or sell your data)
your optimal model blueprint
it, validate it, use
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!
Calibration modeling is a complex and very important part of NIR spectroscopy, especially for quantitative analysis. If the model is badly designed the best instrument precision and highest data quality does not help getting good and robust measurement results. And NIR Spectroscopy requires periodically recalibration and validation.
How are NIR models built today?
In a typical usage in industry, a single person is responsible to develop the models (see survey). He or she uses a Chemometric software that has a click-and-wait working process to adjust all the possible settings for the used algorithms in dialogs and wait for calculations and graphics and then to think about the next modeling steps and the time is limited to do so. Do we expect to find the best use-able or optimal model that way? How to develop near-infrared spectroscopy calibrations in the 21st Century?
Why not put all the knowledge a good model builder is using into software and let the machines do the possibilities of calculations and presenting the result? Designing the software that way, that the domain knowledge is built-in, not just only the algorithms for machine learning and make it possible to scale the calculations to multi-core computers and up to cloud servers. Extend the Chemometric Software with the Domain Knowledge and make as much computer power available as needed.
As it was since the beginning
User → Chemometric Software → one Computer → some results to choose from
==> User’s time needed to click-and-wait for creating results
User → (Domain Knowledge → automatized Chemometric Software) → many Computers → the best models
==> User’s time used to study the best models and reasoning about his product / process
Note that the “Domain Knowledge” here does perfectly support the User’s product and process knowledge to get the things done right and efficient.
Scaling at three layers
- Knowledge : use the domain knowledge to drive the Chemometric Software
- Chemometric Software : support many machine learning algorithms and data pre-processings and make it automatic
- Computer : support multi-core calculations and scale it to the cloud
The hard part in doing this, is of course the aggregation of the needed domain knowledge and transform it into software. The Domain Knowledge for building Chemometric NIR Spectroscopic models is well known and it’s huge and spreads multiple disciplines. Knowledge-driven software for computing helps to find the gold needle in the haystacks. It’s all about scaling that makes it possible. See Proof of Concept.
- NIR users can get help working more efficient and getting better models.
- New types of applications for NIR can be discovered.
- Evaluation of NIR Applications to replace conventional analytical methods.
- Hopeless calibrations development efforts can be re-started.
- Higher model accuracy and robustness can be delivered.
- Automate the experimental data part of your application study.
- Person independent optimization will show new solutions, because it’s not limited by a single mindset => combining all the aggregated knowledge and its combinations.
- Software independent optimization will show new solutions, because none of vendor specific limitations and missing algorithms are present => combining all open available algorithms and there permutations.
- Computing service is included.
Contact us for trial
Your NIR data is modeled by thousands of different useful calibration models and you get the best of them! That was not possible before in such a easy and fast way! See How it works
( to part 1 )
All the below categories are implemented by using multiple different algorithms and formulas which leads to many different calibrations.
Steps in modeling
- Data Cleaning – (bad data, missing values, duplicate elimination, spectral quality / intensity / noise, input value typing errors, …)
- Initial Calibration set up – selection of calibration, validation and test samples
- Wavelengths selection
- Data preprocessing, pretreatments
- Method calculation
- Choosing the number of Principal Components / Latent Variables
- Validation of calibration model / Statistics of performance – (accuracy, precision, linearity, repeatability, range, distribution, robustness / stability, sensitivity, simplicity, etc.)
- Outlier examination and removal
of choosing the optimal number of factors
to find the optimum between underfitting
by having multiple methods and protocols implemented leading to multiple calibrations.
and the selection of the best calibration
is based on many individual statistical values including the most popular RMSEP, SEP, Bias, SEC, R2 and PCs
Results and Reporting
A detailed calibration report
is provided detailing the best available calibration containing all calibration parameter settings and statistics
of prediction performance of the calibration
set, the validation
set and the test
set. A visual expression
of the calibration is provided with the most importance
works with any quantitative NIR spectra
data set in the standard JCAMP-DX format
and uses mainly PLS
to be compatible with other
chemometric calibration software.