Spectroscopy and Chemometrics/Machine Learning News Weekly #35, 2021

NIR Calibration-Model Services

With CM Service you can have customized optimized NIR calibrations developed without subscription. | NIRS NIR Spectroscopy ModelDevelopment MachineLearning Chemometrics LINK

How to develop near-infrared spectroscopy calibrations in the 21st Century? | transmission reflectance absorbance LINK

Spectroscopy and Chemometrics News Weekly 34, 2021 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 34, 2021 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 34, 2021 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK

This week’s NIR news Weekly is sponsored by Your-Company-Name-Here – NIR-spectrometers. Check out their product page … link

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Near-Infrared Spectroscopy (NIRS)

“Minerals : The Role of Solar Energy (UV-VIS-NIR) as an Assistant for Sulfide Minerals Leaching and Its Potential Application for Metal Extraction” LINK

“Development of Attenuated Total Reflectance Mid-Infrared (ATR-MIR) and Near-Infrared (NIR) Spectroscopy for the Determination of Resistant Starch Content …” | LINK

“Particle Swarm Optimization and Multiple Stacked Generalizations to Detect Nitrogen and Organic-Matter in Organic-Fertilizer Using Vis-NIR” | LINK

“Inversion Method for Cellulose Content of Rice Stem in Northeast Cold Region Based on Near Infrared Spectroscopy” LINK

“Sensors : Particle Swarm Optimization and Multiple Stacked Generalizations to Detect Nitrogen and Organic-Matter in Organic-Fertilizer Using Vis-NIR” LINK

Infrared Spectroscopy (IR) and Near-Infrared Spectroscopy (NIR)

“Smart Detection of Faults in Beers Using Near-Infrared Spectroscopy, a Low-Cost Electronic Nose and Artificial Intelligence” LINK

“Fault Isolation for Desalting Processes Using Near-Infrared Measurements” | LINK

“Temporal Changes in Near-Infrared Spectroscopy Signals in Recurrent In-Stent Restenosis Attributable to Calcified Nodule” LINK

Raman Spectroscopy

“Multivariate Analysis Aided Surface-Enhanced Raman Spectroscopy (MVA-SERS) Multiplex Quantitative Detection of Trace Fentanyl in Illicit Drug Mixtures Using a Handheld Raman Spectrometer” LINK

Hyperspectral Imaging (HSI)

“SWiVIA-Sliding Window Variographic Image Analysis for real-time assessment of heterogeneity indices in blending processes monitored with hyperspectral …” LINK

“Assessing produce freshness using hyperspectral imaging and machine learning” LINK

“Nondestructive prediction and visualization of total flavonoids content in Cerasus Humilis fruit during storage periods based on hyperspectral imaging technique” LINK

“Altered mineral mapping based on ground-airborne hyperspectral data and wavelet spectral angle mapper tri-training model: Case studies from Dehua-Youxi …” LINK

Chemometrics and Machine Learning

“Artificial bionic taste sensors coupled with chemometrics for rapid detection of beef adulteration” LINK

“Identification and Classification of Technical Lignins by means of Principle Component Analysis and kNearest Neighbor Algorithm” LINK

“A 50-year personal journey through time with principal component analysis. Ian Jolliffe. Journal of Multivariate Analysis.” LINK

“A feasibility quantitative analysis of free fatty acids in polished rice by fourier transform near‐infrared spectroscopy and chemometrics” LINK

“Forensics Applications of Raman Spectroscopy, ATR FT-IR, and Chemometrics” LINK

“Fast and non-destructive near infrared spectroscopic analysis associated with chemometrics: an efficient tool in assisting breeding programs” LINK

“Chemosensors : Environmental Odour Quantification by IOMS: Parametric vs. Non-Parametric Prediction Techniques” LINK

“ACD/Labs Partners with Science Data Experts to Aid Life Sciences Companies in Accelerating Their Implementation of Machine Learning and Artificial Intelligence Technologies” | MachineLearning ArtificialIntelligence Partnership LINK

“Remote Sensing : UCalib: Cameras Autocalibration on Coastal Video Monitoring Systems” LINK

“Medical urine analysis method based on Vis-NIR optical spectroscopy using machine learning algorithms.” LINK

“A feasibility quantitative analysis of free fatty acids in polished rice by fourier transform nearinfrared spectroscopy and chemometrics” LINK

“Diffuse reflectance spectroscopy based rapid coal rank estimation: A machine learning enabled framework” LINK

“Remote Sensing : Mapping Plastic Greenhouses with Two-Temporal Sentinel-2 Images and 1D-CNN Deep Learning” LINK

Research on Spectroscopy

“Polymers : Role of the Anilinium Ion on the Selective Polymerization of Anilinium 2-Acrylamide-2-methyl-1-propanesulfonate” LINK

Environment NIR-Spectroscopy Application

“A knowledge-based, validated classifier for the identification of aliphatic and aromatic plastics by WorldView-3 satellite data” LINK

“Sustainability : Assessment of Soil Pollution Levels in North Nile Delta, by Integrating Contamination Indices, GIS, and Multivariate Modeling” LINK

“Sensing and data fusion opportunities for raw material characterisation in mining: Technology and data-driven approach” LINK

Agriculture NIR-Spectroscopy Usage

“Evaluation of non-invasive bioforensic techniques for determining the age of hot-iron brand burn scars in cattle” LINK

“Nutrients : Diet and Leukocyte Telomere Length in a Population with Extended Longevity: The Costa Rican Longevity and Healthy Aging Study (CRELES)” LINK

“Spectral and lifetime resolution of fundus autofluorescence in advanced age‐related macular degeneration revealing different signal sources” LINK

“Linking insect herbivory with plant traits: phylogenetically structured trait syndromes matter” LINK

“An in vitro Propagation of Aspilia africana (Pers.) C. D. Adams, and Evaluation of Its Anatomy and Physiology of Acclimatized Plants” | LINK

“Urban Science : Effects of Urbanization on Ecosystem Services in the Shandong Peninsula Urban Agglomeration, in China: The Case of Weifang City” LINK

“Binding to Amyloid Protein by Photothermal BloodBrain BarrierPenetrating Nanoparticles for Inhibition and Disaggregation of Fibrillation” LINK

Food & Feed Industry NIR Usage

“Molecules : The Effect of Fat Content and Fatty Acids Composition on Color and Textural Properties of Butter” LINK

“Nondestructive identification of barley seeds variety using nearinfrared hyperspectral imaging coupled with convolutional neural network” LINK

“Effect of Weather Conditions on the Fatty Acid Composition of Medium-Growth Chicken Reared in Organic Production System” LINK

Beverage and Drink Industry NIR Usage

“Chemosensors : Multi-Sensor Characterization of Sparkling Wines Based on Data Fusion” LINK

“コーヒー生豆の品質基準に関する研究” “Coffee flavor is considerably influenced by the quality of green coffee beans. ” LINK


AI computers can’t patent their own inventions …. LINK

“Rape Variety Identification Based on Canopy Spectral Parameters” LINK

“Critical Review of LASSO and Its Derivatives for Variable Selection Under Dependence Among Covariates.” LINK

“近红外光谱法快速测定养生酒的酒精度方法研究” LINK

“全球食品领域近红外光谱应用研究文献计量分析” LINK

“Photochemical Synthesis of Nonplanar Small Molecules with Ultrafast Nonradiative Decay for Highly Efficient Phototheranostics” LINK

“Fluorescent Silicon Carbide Nanoparticles” LINK


Digitization in the field of NIR spectroscopy (smart sensors)

Digitalization is advancing, also in NIR spectroscopy, which enables trainable miniature smart sensors e.g. for analyses in the food&feed, chemical and pharmaceutical sectors.

The calibration is the core of a NIR spectroscopy sensor, it enables the numerous applications and should therefore not be the weakest link in the measurement chain.

The development of calibrations that turn NIR spectrometers into smart sensors is done manually by experts (NIR specialist, chemometrician, data scientist) with so-called chemometrics software.

This is very time-consuming (time to market) and the result is person-dependent and thus suboptimal, because each expert has his own preferred way of proceeding. In addition, the calibrations have to be maintained, as new data has been collected in the meantime, which can be used to extend and improve the calibrations.

This is where our automated service comes in, combining the knowledge and good practices of NIR spectroscopy and chemometrics collected in one software and using machine learning to generate optimal calibrations.

Based on this, we have developed a complete technology platform (Time to Market) that covers the entire process from sending NIR + Lab data, to NIR Calibration as a Service, from online purchase of calibrations, to NIR Predictor software that directly evaluates newly measured NIR data locally and generates result reports.

Besides the free desktop version with user interface, the NIR Predictor can also be integrated (OEM). This can be integrated in parallel as a complement to your current Predictor, allowing the user to choose how they want to calibrate. And give them the advantage in NIR feasibility studies and NIR spectrometer evaluations to quickly provide the customer with a solid and accurate calibration that will make their NIR system deliver better results.

Advantages for your NIR users (internal or external)
  • no initial costs (no chemometrics software license required),
  • calculable operating costs (fixed amount instead of time and hourly rate) (calibration development, calibration maintenance)
  • easy to use (no chemometrics and software training),
  • quicker to use (no calibration development work) and
  • better calibrations (precision, accuracy, robustness, …)

Our chargeable service is based on the calibration development and the annual calibration use. Calibration development and calibration use can also be carried out separately (manufacturer / user).

For you as a spectrometer manufacturer, this means that you can deliver your system pre-calibrated for certain applications without incurring software license costs. And without your application specialists having to provide additional calibration services.

The unique advantages of our calibration service together with the free NIR Predictor are:
  • no software license costs (chemometrics software, predictor software, OEM integration)
  • no chemometrics know-how necessary
  • no time needed to develop optimal NIR calibrations.

If interested in using/evaluating the service :

About CalibrationModel.com : Time and knowledge intensive creation and optimization of chemometric evaluation methods for spectrometers as a service to enable more accurate analysis and measurement results.

see also

Paradigm Change in NIR

Five Mistakes to avoid on Digitalization in NIR

NIR – Total cost of ownership (TCO)

OEM / White Label Software

White Paper

Get access to how the NIR Calibration and Prediction Model is Optimized, validated and what are the settings, pre-processing, variable-selection, outliers

Access the information of the complete calibration settings

Get access to the information of the complete settings of the optimized calibration, including selected wavelengths, data pre-processings, selected calibration spectra, validation spectra, test spectra, outlier spectra and complete prediction performance statistics, and detailed prediction information of all spectra. It includes complete Intellectual Property (IP) and allows to re-create the model in any chemometric software. The information is delivered within a .zip file that contains a HTML page with text, tables and images that can be printed to PDF with your browser.

The Calibration Report contains all the selected data and parameter settings details to re-create the model in any chemometric software and it’s comparable by statistics and visually.

Here is an example Calibration Report


Access the information of the selected wavelengths

Get access to the information of the selected wavelengths that are used in the optimized calibration. This will look like “4467-5378, 6458-7569, 8247-9852 [1/cm]” for wavenumbers or similar in nanometers [nm] depending on your data. This is very useful for sensor manufacturers to reduce detector/sensor hardware cost or reducing scanning time by leaving out or over skipping the gaps in the wavelength range for dedicated applications.

Wavelength Selection


Basic Software and Services

NIR-Predictor Software
Unlimited predictions.
No internet access needed.
overview , info , download

Calibration Development and Usage

We develop optimal Calibrations for you.
The service includes Calibration* development with the NIR and laboratory data you provide and the usage period of the Calibration on your defined systems*.
Calibration performance statistic and graph are available in the Web-Shop before purchase, where you can select your suitable calibrations.

You can choose your calibration to work on how many of your systems and the usage period.
You can get calibrations with short usage period for starting model building with small data and collecting more during the use of the model.
When you have collected more data, create a new extended model by the same process.

One-time fee per Calibration file download. Depending on the usage period and the number of systems using the calibration.

1 Month 3 Months 6 Months 1 Year Perpetual
1 System €133 €143 €157 €178 €248
2 Systems €135 €149 €168 €199 €298
3 Systems €137 €154 €177 €215 €336
Unlimited €143 €173 €214 €278 €488

*) Calibration : one calibration per property (chemical-, biochemical-, physicochemical- or physical-property, constituent, analyte, ingredient, parameter or attribute value).
Calibration is delivered as a file (.cm) for local use with the free NIR-Predictor Software (no internet connection needed for predictions).
*) System : one sensor with NIR-Predictor software.
*) Unlimited: the calibration can be used with unlimited number of systems.
*) Perpetual: endless usage period of the calibration.
*) Service explained

Extend Calibration Usage later on

The data owner can submit a calibration file to extend the usage period for any systems.

One-time fee per Calibration file download. Depending on the usage period and the number of systems using the calibration.

1 Year Perpetual
1 System €60 €120
2 Systems €85 €170
3 Systems €104 €208
Unlimited €180 €360

Optional Software and Services

JCAMP-Anonymizer Software
Single place license.
One-time fee per download.
Optimal Calibration Wavelength Selection
One-time fee per download.
Complete Calibration Settings as Calibration Report
Includes complete Intellectual Property (IP).
Allows to re-create the model in any chemometric software.
One-time fee per download.


Payment is a One-time fee per download (no setup fee, no registration needed, without a subscription).
One-time charge for a set amount of time. Unused time is non-refundable.

Payment by Credit Card are serviced by PayPal (you don’t need a PayPal account, use “PayPal Guest Checkout”).

Calibration delivery time is maximal 3 business days (via email, download).

Prices can change dynamically every day. To get notified you can use: Google Alerts ‘website change notification’ or visualping.io ‘monitor webpages’

See also Terms of Service

Price considerations

You get a free NIR-Predictor software and can locally do unlimited predictions (no internet access needed).

You don’t need to buy an expensive chemometric software license with updates and training days.

You don’t need to waste your time on trial-and-error process to find optimal model parameter settings and waiting for calculations.

Cost comparison of Chemometrics / Machine Learning / Data Science for NIR-Spectroscopy

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