Spectroscopy and Chemometrics News Weekly #7, 2021

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 6, 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 6, 2021 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 6, 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)

“Evaluation of swelling properties and drug release from mechanochemical pre-gelatinized glutinous rice starch matrix tablets by near infrared spectroscopy” LINK

” Multivariate method for prediction of fumonisins B1 and B2 and zearalenone in Brazilian maize using Near Infrared Spectroscopy (NIR)” | LINK

“Non-destructive determination of fatty acid composition of in-shell and shelled almonds using handheld NIRS sensors” LINK

“Breakthrough instruments and products: Near infrared spectral sensing: Advances in portable instrumentation and implementations” LINK

“Quali-quantitative monitoring of chemocatalytic cellulose conversion into lactic acid by FT-NIR spectroscopy.” LINK

“NIR Spectroscopy Detects Chlorpyrifos-Methyl Pesticide Residue in Rough, Brown, and Milled Rice” LINK

“ANALYSIS OF TEA LEAVES WITH DIFFERENT OXIDATION STATES BY FT-NIR SPECTROSCOPY” LINK




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

“Identification of peach and apricot kernels for traditional Chinese medicines using near-infrared spectroscopy” LINK

“Breakthrough instruments and products: Near infrared spectral sensing: Advances in portable instrumentation and implementations” LINK

“Two-dimensional moisture content and size measurement of pharmaceutical granules after fluid bed drying using near-infrared chemical imaging.” LINK

“Influence of steroids on hydrogen bonds in membranes assessed by near infrared spectroscopy” LINK

“Determination of the oxidative stability of biodiesel fuels by near-infrared spectroscopy” LINK

“In Vitro Spectroscopy-Based Profiling of Urothelial Carcinoma: A Fourier Transform Infrared and Raman Imaging Study” LINK

“Novel alternative use of near-infrared spectroscopy to indirectly forecast 3D printability of purple sweet potato pastes” LINK

“Shortwave infrared hyperspectral imaging system coupled with multivariable method for TVB-N measurement in pork” LINK




Chemometrics and Machine Learning

“Discrimination between wild-grown and cultivated Gastrodia elata by near-infrared spectroscopy and chemometrics” LINK

“A Single Model to Monitor Multistep Craft Beer Manufacturing using Near Infrared Spectroscopy and Chemometrics” LINK

“Noninvasive Blood Glucose sensing by Near-Infrared Spectroscopy based on PLSR Combines SAE Deep Neural Network Approach” LINK

“Comparison of a Low-cost Prototype Optical Sensor with Three Commercial Systems in Predicting Water and Nutrient Contents of Turfgrass: Prediction performance of …” LINK

“Development of NIR-HSI and chemometrics process analytical technology for drying of beef jerky” LINK

“Soil spectroscopy with the use of chemometrics, machine learning and pre-processing techniques in soil diagnosis: Recent advances-A review” LINK

“Application of NIR handheld transmission spectroscopy and chemometrics to assess the quality of locally produced antimalarial medicines in the Democratic Republic of Congo” LINK




Facts

“An Accuracy Improvement Method Based on Multi-Source Information Fusion and Deep Learning for TSSC and Water Content Nondestructive Detection in “Luogang” Orange” LINK




Research on Spectroscopy

“Nondestructive methods for determining the firmness of apple fruit flesh” LINK




Equipment for Spectroscopy

“Development of Fluorescence Imaging Technique to Detect Fresh-Cut Food Organic Residue on Processing Equipment Surface” LINK




Process Control and NIR Sensors

“Acid number, viscosity and end-point detection in a multiphase high temperature polymerisation process using an online miniaturised MEMS Fabry-Pérot interferometer.” | LINK

“Real-Time Monitoring of Yogurt Fermentation Process by Aquaphotomics Near-Infrared Spectroscopy.” LINK




Agriculture NIR-Spectroscopy Usage

“Rapid and nondestructive determination of qualities in vacuum packaged catfish (Clarias leather) fillets during slurry ice storage” LINK

“Economic and chemometric studies to supplement food-grade soybean variety development in the Mid-Atlantic region” LINK

“Online Monitoring of Fermented Grains Parameters for Chinese Liquor Brewing Based on Near Infrared Spectroscopy” LINK




Horticulture NIR-Spectroscopy Applications

“Fast, simultaneous and contactless assessment of intact mango fruit by means of near infrared spectroscopy [J]” LINK

“The development of portable detector for apples soluble solids content based on visible and near infrared spectrum.” LINK

“Non-destructive and fast method of mapping the distribution of the soluble solids content and pH in kiwifruit using object rotation near-infrared hyperspectral imaging …” LINK




Food & Feed Industry NIR Usage

“A two-tiered system of analysis to tackle rice fraud: The Indian Basmati study” LINK





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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



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.)
Software
included
Chemometric Package not‑needed
€3500 – €6500 per user
Chemometric Predictor
free‑software
€1500 – €2500 per NIR device
Knowledge
included
Chemometric Training not‑needed
€1500 – €2500 per user
Chemometrician* Salary not‑needed
1 years Salary / year
(+ risk of Employee Turnover)
Computation
included
Powerful Computer (many Processors, lot of RAM for big data) not‑needed
€1500 – €4500 per computer
Development and Usage
Development of a Calibration
€128
€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


Benefit

It Enables

Videos


WHAT

WHY

HOW

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.


CalibrationModel
We make NIR Chemometrics easy.

Near-Infrared Data Modeling Calibration Service