Spectroscopy and Chemometrics/Machine-Learning News Weekly #24, 2022

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 23, 2022 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality LINK

Near-Infrared Spectroscopy (NIRS)

“Real-Time Defect Inspection of Green Coffee Beans Using NIR Snapshot Hyperspectral Imaging” LINK

“Country of origin label monitoring of musky and common octopuses (Eledone spp. and Octopus vulgaris) by means of a portable near-infrared spectroscopic device” LINK

“Fruit variability impacts puree quality: assessment on individually processed apples using the visible and near infrared spectroscopy” LINK

“Visible-NIR Spectral Characteristics and Grade Inversion Model of Skarn-type Iron Ore” LINK

“Digital Detection of Olive Oil Rancidity Levels and Aroma Profiles Using Near-Infrared Spectroscopy, a Low-Cost Electronic Nose and Machine Learning Modelling” LINK

“Qualitative classification of Dendrobium huoshanense (Feng dou) using fast non-destructive hand-held near infrared spectroscopy” LINK

“A stacked regression ensemble approach for the quantitative determination of biomass feedstock compositions using near infrared spectroscopy” LINK


“Near-Infrared Transflectance Spectroscopy Discriminates Solutions Containing Two Commercial Formulations of Botulinum Toxin Type A Diluted at Recommended …” LINK

“… of the column chromatographic process of Phellodendri Chinensis Cortex Part I: End-point determination based on near-infrared spectroscopy combined with machine …” | LINK

“NIR-Based Intelligent Sensing of Product Yield Stress for High-Value Bioresorbable Polymer Processing” LINK

“Measurement of water-holding capacity in fermented milk using near-infrared spectroscopy combined with chemometric methods” LINK

“Fighting Fake Medicines” by | fake medicines pills falsified medicines fakemedicines fakedrugs fakepills illicit drugs digitaltechnology NIRS LINK

“Quantitative assessment of wheat quality using near-infrared spectroscopy: A comprehensive review” | LINK

“Rapid detection of adulteration of glutinous rice as raw material of Shaoxing Huangjiu (Chinese Rice Wine) by near infrared spectroscopy combined with chemometrics” LINK

“On-site illicit-drug detection with an integrated near-infrared spectral sensor: A proof of concept” LINK

“Effects of degraded speech processing and binaural unmasking investigated using functional near-infrared spectroscopy (fNIRS)” | LINK

“Qualitative analysis of post-consumer and post-industrial waste via near-infrared, visual and induction identification with experimental sensor-based sorting setup” | LINK

“Blended fabric with integrated neural network based on attention mechanism qualitative identification method of near infrared spectroscopy” LINK

“Deep learning-based motion artifact removal in functional near-infrared spectroscopy” | LINK

“Rapid identification of the geographic origin of Taiping Houkui green tea using near-infrared spectroscopy combined with a variable selection method” LINK

“Rapid Nondestructive Detection Enabled by an UltraBroadband NIR pcLED” LINK

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

“Determination of Dangshan Pear Pollen Vitality Using Near-Infrared Spectroscopy” LINK

“Green tea grades identification via Fourier transform nearinfrared spectroscopy and weighted global fuzzy uncorrelated discriminant transform” LINK

“Physicochemical Properties and Detection of Glucose Syrup Adulterated Kelulut (Heterotrigona Itama) Honey Using Near‐Infrared Spectroscopy” LINK

“Reorganization of prefrontal network in stroke patients with dyskinesias: evidence from restingstate functional nearinfrared spectroscopy” LINK

“Oral lichen planus identification by mid-infrared spectroscopy of oral biofluids: a case-control study” LINK

Hyperspectral Imaging (HSI)

“Plant Species Classification Based on Hyperspectral Imaging via a Lightweight Convolutional Neural Network Model” | LINK

“Sensors : Differentiation of Livestock Internal Organs Using Visible and Short-Wave Infrared Hyperspectral Imaging Sensors” LINK

“Prediction of peanut seed vigor based on hyperspectral images” LINK

“Agriculture : Green Banana Maturity Classification and Quality Evaluation Using Hyperspectral Imaging” LINK

“Detecting aggressive papillary thyroid carcinoma using hyperspectral imaging and radiomic features” | LINK

Chemometrics and Machine Learning

“Modeling Method and Miniaturized Wavelength Strategy for Near-infrared Spectroscopic Discriminant Analysis of Soy Sauce Brand Identification” LINK

“Improvement of NIR Prediction Ability by Dual Model Optimization in Fusion of NSIA and SA Methods” LINK

“Development of a calibration model for near infrared spectroscopy using a convolutional neural network” LINK

“Foods : Rapid Detection of Carbendazim Residue in Apple Using Surface-Enhanced Raman Scattering and Coupled Chemometric Algorithm” LINK

“Biosensors : Benchmarking Spectroscopic Techniques Combined with Machine Learning to Study Oak Barrels for Wine Ageing” LINK

“Agronomy : Estimation of Winter Wheat Residue Coverage Based on GF-1 Imagery and Machine Learning Algorithm” LINK

“Construction and application of a qualitative and quantitative analysis system of three boscalid polymorphs based on solid-state analytical methods and chemometric tools” LINK

“Discrimination and source correspondence of black gel inks using Raman spectroscopy and chemometric analysis with UMAP and PLS-DA” LINK

Optics for Spectroscopy

“Recent Advances in Luminescent Downconversion: New Materials, Techniques, and Applications in Solar Cells” LINK


“Ordered structures in liquid water: Is cold water a genuine liquid?” LINK

Environment NIR-Spectroscopy Application

“Evaluation of Two Portable Hyperspectral-Sensor-Based Instruments to Predict Key Soil Properties in Canadian Soils” LINK

“Genetic dissection of seed characteristics in field pennycress via genome-wide association mapping studies” | LINK

“Remote Sensing : Retrieval of Chlorophyll-a Concentrations of Class II Water Bodies of Inland Lakes and Reservoirs Based on ZY1-02D Satellite Hyperspectral Data” LINK

“Boron Imidazolate FrameworkDerived Porous Carbon Nanospheres for DualMode BioimagingGuided Photothermal/Sonodynamic Synergistic Cancer Therapy” LINK

Agriculture NIR-Spectroscopy Usage

“Estimation of forage quality by near infrared reflectance spectroscopy in dallisgrass, Paspalum dilatatum, poir” LINK

“Performance of open-path lasers and Fourier transform infrared spectroscopic systems in agriculture emissions research” LINK

“Plants : Sucrose Synthase and Fructokinase Are Required for Proper Meristematic and Vascular Development” LINK

“Genetic variation for seed storage protein composition in rapeseed (Brassica napus) and development of nearinfrared reflectance spectroscopy calibration equations” LINK

“Synthesis, Characterization and Antibacterial Activity of Ag‐TiO2‐Fe Composite Thin Films” LINK

Horticulture NIR-Spectroscopy Applications

“Foods : Consensual Regression of Soluble Solids Content in Peach by Near Infrared Spectrocopy” LINK

Forestry and Wood Industry NIR Usage

“Molecules : Chemical Diversity and Potential Target Network of Woody Peony Flower Essential Oil from Eleven Representative Cultivars (Paeonia × suffruticosa Andr.)” LINK

Food & Feed Industry NIR Usage

“Discrimination of centre composition in panned chocolate goods using nearinfrared spectroscopy” LINK

“Response of N2O emissions to N fertilizer reduction combined with biochar application in a rain-fed winter wheat ecosystem” LINK

“Quantitative detection of talcum powder in wheat flour based on near-infrared spectroscopy and hybrid feature selection” LINK

“Foods : Characterization and Discrimination of Italian Olive (Olea europaea sativa) Cultivars by Production Area Using Different Analytical Methods Combined with Chemometric Analysis” LINK

Pharma Industry NIR Usage

“Detection of low numbers of bacterial cells in pharmaceutical drug product using Raman Spectroscopy and PLS-DA multivariate analysis” LINK


“On honey authentication and adulterant detection techniques” LINK

“Intensifying upconverted ultraviolet emission towards efficient reactive oxygen species generation” LINK

“Optical frequency comb Fourier transform cavity ring-down spectroscopy” LINK

“Novel Approaches and Cognitive Neuroscience Perspectives on False Memory and Deception” | LINK

“Investigation of structural and optical properties of lithium lead bismuth silicate glasses” | 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

How to Develop and use your NIR Calibration Models to get useful Results

1. We transform your NIR+Lab data into ready-to-use calibrations.

2. Just send your calibration-request created with free NIR-Predictor to us.

3. When your calibration is developed and optimized you receive a link to download it.

4. You can use the calibration to predict with free NIR-Predictor as many NIR data files as you like without internet.

NIR Calibration Service explained

Send Your Calibration Request

You don’t need…
  • to hesitate to give it a try Send Calibration Request
  • to do it yourself
  • different software from NIR vendors to get results
  • an expensive Chemometric software license
  • the hassle of software protection dongles
  • a training course to how to use the Chemometric software
  • a multivariate data analysis training course
  • all the complex mathematical / statistical / chemometric / machine learning experts know-how
  • to read all the books and papers about it
  • a strong fast computer with expensive graphics cards to calculate and optimize the calibrations
  • to install always changing open source software
  • to programming scripts to automate missing things
  • to believe the myths that’s impossible to automatically create good reliable calibrations

Discover what is possible with your NIR+Lab data

Five Mistakes to avoid on Digitalization in NIR-Spectroscopy – that Lab Managers, Executives and CEOs must know!

The fast and non-destructive NIR-Spectroscopy analysis method is based on predictive models that are built upon spectral and Lab reference data.

Developing such models with Chemometric techniques or Machine Learning Algorithms can now be fully automatized with many advantages.

If your company uses NIR-Spectroscopy, do you know if your company yet tried this calibration service? And if not, why not?

Here are some possible reasons why such services are blocked in your company.

With the knowledge where and why it may be blocked, you are able to overcome the barriers and go for innovation.

Misbeliefs of People that may block Advanced Services (AI and Automatic Machine Learning)

5 Mistakes to avoid on Digitalization in NIR-Spectroscopy
Misbeliefs People Remove barriers
1 You need to program or scripting with data modeling tools (R, Phyton, TensorFlow, Matlab, sas, SPSS, H2O, scikit, …..) The opinion that only PhD (statisticians, data scientists) are smart enough to create models. Give the service a try, and compare! There are free trials for calibration development.
2 We have done it always manually by hand. We must see the plots and interpret the stats in every step.
Job protectionism : “My job will dramatically change if that will work, so I will never prepare real-life data to give someone a possibility to try such a service.”
AI / ML haters (NIR-Specialists, NIR-Experts) don’t belive in automated calibration. Give the service a try, and compare! You will see plots and stats! There are free trials for calibration development.
3 Against any new hardware, software or service because of supposed new problems. Preserving ones – the permission gate keepers (IT) Give it a try, without an account, download the free NIR-Predictor software (full version, no limitations) with included demo data, it installs and runs without Administrator priviledge!
4 Ensures that new methodologies follow the rules. Any new thing will give extra work for them. Compliance and Regulation officers. Get access to the detailed model blueprint (ISO 12099) – there is no vendor lock-in or black-box model. You can even anonymize your data for Knowledge Protection – see JCAMP-Anonymizer.
5 Our employees are open for new things. Our employees do not block. Managers, executives, board level. Remove the Barriers to Innovation!

Start Calibrate

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

Reduce Operating Costs and Total Cost of Ownership (TCO) of NIR-Spectroscopy (NIRS) in the Digitalization Age.
NIR-Spectroscopy (NIRS) - Reduce cost, Increase revenue
Reduce Cost by automated NIR development.
Increase Revenue by higher accuracy NIR results.

CalibrationModel.com (CM) versus Others

Costs are not everything, there are other important factors listed in the table.

CM fix € pricing (approx.) Others € Price Range (approx.)
Chemometric Package not‑needed
€3500 – €6500 per user
Chemometric Predictor
€1500 – €2500 per NIR device
Chemometric Training not‑needed
€1500 – €2500 per user
Chemometrician* Salary not‑needed
1 years Salary / year
(+ risk of Employee Turnover)
Powerful Computer (many Processors, lot of RAM for big data) not‑needed
€1500 – €4500 per computer
Development and Usage
Development of a Calibration
€80 – €150 / hour
of Chemometrician* using a Chemometric Software (click and wait) and applying it’s knowledge
Usage of a Calibration
€60 / year
Total €178 in first year
€60 in second year
initial (min €8000 , max €15500)
+ 2 * (2 – 4)(hour to cost same! as CM service) * (€80 – €150) Chemometrician* work
no initial cost
very high initial costs
no personnel cost
high personnel* costs
constant CM services
risk of Employee Turnover
global knowledge
risk of only use personal knowledge
easy to calculate fix cost on demand
difficult to calculate variable cost on demand plus Chemometrician* Recruitment needed
Results :
calibration prediction performance
always reproducible highly optimized
only as good as your Chemometrician* daily condition
better prediction performance, due to best-of 10’000x calibrations
small size of experiments, non-optimal calibrations

See also: pricing

Start Calibrate

*) Personnel / Chemometrician / Data Scientist / Data Analyst / Machine Learning Engineer : We are not against it, we are one of them a long time ago, but the way the work is done is changing (see below).

2019 Digitalization and the Future of Work: Macroeconomic Consequences
2019 The Digitalization of the American Workforce
2017 Digitalization and the American workforce , full-report

Professional Development of NIR‑Spectroscopic Chemometric Calibration Models as a Service

In a nutshell (TL;DR) : spectroscopy calibration service and for which users is it suitable?

From your NIR + Lab data, we develop optimal NIR-Calibrations for you.
  • For any NIR spectrometer.
  • You don’t need a Chemometric or Math software!
It’s Your Data and Your Calibration.
  • You can anonymize your NIR + Lab data before sending.
  • We delete your NIR + Lab data after processing.
  • Only you get download access to your Calibrations.
Download the Calibrations.
  • You can see the Calibrations performance statistics.
  • You can try the Calibrations before you buy.
  • Fix cost per Calibration development and use. Paid on download.
Use the free NIR-Predictor Software tooling to
  • Check which of your NIR Spectral Data Formats is supported.
  • Combine your NIR + Lab data and create your Calibration Request.
  • Use your Calibrations to create Analysis Reports from new NIR data of measured samples.

For all NIR Spectrometers.

Use our included free NIR-Predictor software to create results!
Now new with native File Format support of mobile NIR instruments!

With the NIR-Predictor software,
you can use your NIRS calibration files locally and offline.

That means you can predict as much NIR data as you want,
at full speed without waiting at no extra cost
(it’s NOT a cloud prediction where you pay per result).

The NIR-Predictor shows which samples should be sent to the laboratory for reference analysis in order to complete the data for the next calibration.
This minimizes the laboratory effort and further costs. This is based on the fact that sample spectra that are foreign to the calibration are marked as outliers in the prediction report generated by the NIR-Predictor. This way, these samples can be analyzed in the laboratory and used to enhance the NIR + Lab data.

You don’t need a Chemometric Software.

NIR Calibration Service explained

See detailed Price List

Start Calibrate


It Enables





Our Knowhow

Why you can Trust us

  • Try before you buy with : free NIR-Predictor software included
  • Off-line predictions with NIR-Predictor, your data will not go into the cloud.
  • Data Privacy :
    General Data Protection Regulation (GDPR)
    Datenschutz-Grundverordnung (DSGVO)
  • We delete your data after processing : Terms of Service
  • Optionally data can be anonymized : Anonymizer Software
  • Swiss Quality Service and Software made in Switzerland
What our service provides is also known as:
  • NIR chemometric analytical method development
  • NIR chemometric analysis method development
  • NIR Spectrometric analytical method development
  • NIR Spectroscopic analytical method development
  • NIR spectrometry analytical method development
  • NIR spectrometry analysis method development
  • NIR Spectroscopic Analysis Methods Development
  • NIR spectral analysis methods development
  • NIR Spectrometry Analysis Methods Development
  • NIR Spectroscopy Analysis Methods Creation
  • Development of chemometric analysis methods in the NIR range
  • Development of chemometric analysis methods in the NIRS range
  • NIR Spectrometric analytical method development
  • NIR Spectrometric Analysis Method Development
  • NIRS Spectroscopic Analysis Method Development
  • NIR Development of spectroscopic analysis methods
  • Development of analytical methods of NIR spectrometry
  • NIR spectrometry analysis method development

We make NIR Chemometrics easy

Hi, we’re CalibrationModel. Our aim is to transform your NIR data to superior calibration models. We do this by using knowledge driven software applying good practices and rules from literature, publications, regulatory guidelines and more. Our service is used by NIR specialists to deliver a valuable model for their NIR analysis measurements. With CalibrationModel services, NIR specialists can find out how their NIR Data can be robust and optimally modeled by which data preprocessing and wavelength selection, etc. You can implement CalibrationModel in a matter of minutes using our contact form and send your NIR data to receive optimized model settings as a blueprint.

NIR specialists (Spectroscopist, Chemometricians) love perfect models. They’re curious about how to improve their models even further, because all NIR models need continuous maintenance and updates.

Using CalibrationModel services, NIR Specialists can deliver real value to their measurement results through powerful model optimization capabilities.

We make NIR Chemometrics easy.

Near-Infrared Data Modeling Calibration Service