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



Spectroscopy and Chemometrics News Weekly #50, 2020

NIR Calibration-Model Services

Develop NIR analytical methods for food and dairy matrices | laboratories laboratories dairyfood fooddairy LINK

Do you have a NIR spectrometer in your Lab? How many other analytics you do in the Lab could be done faster and cheaper with NIR? Is this possible and precise enough? Try, we have the solution for you! LINK

NIR Machine Learning as a Service, a Game Changer for Productivity and Accuracy/Precision! ( NIRS Spectroscopy AI MLaaS ) LINK

NIR-Spectroscopy Method-Development Cost-Comparison To save Time and Money in NIR-spectroscopy, use a Digital Expert Service to build spectroscopic calibration models. LINK

Get the Spectroscopy and Chemometrics News Weekly in real time on Twitter @ CalibModel and follow us.

Spectroscopy and Chemometrics News Weekly 49, 2020 | 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)

“Low-cost handheld NIR spectroscopy for identification of organic solvents and low-level quantification of water contamination” LINK

“Determination of Leaf Water Content by a Portable NIRS System based on Deep Learning and Information Fusion Analysis” LINK

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

“Nondestructive evaluation of soluble solids content in tomato with different stage by using Vis/NIR technology and multivariate algorithms” LINK

“Minimum Variance based-Bayes Combination for Prediction of soil properties on Vis-NIR Reflectance Spectroscopy” LINK

“NIR spectroscopy of natural medicines supported by novel instrumentation and methods for data analysis and interpretation.” LINK




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

“Determination of total nitrogen content in fresh leaves and leaf powder of Dendrobium orchids using near-infrared spectroscopy” LINK

“A near-infrared spectroscopy-based end-point determination method for the blending process of Dahuang soda tablets.” LINK

“Performance Evaluation of Preprocessing Techniques for Near-Infrared Spectroscopy Signals” LINK

“Rapid Quality Control of Woodchip Parameters Using a Hand-Held Near Infrared Spectrophotometer” LINK

“Food Authentication: Determination of the geographical origin of almonds (Prunus dulcis Mill.) via near-infrared spectroscopy” LINK

“Brand classification of detergent powder using near-infrared spectroscopy and extreme learning machines” LINK

“Evaluation of physiological properties and texture trait of durian pulp using pulp and intact fruit spectra by near infrared spectroscopic technique” LINK

“Chemometric Approach to a Rapid Attenuated Total Reflection Fourier Transform Infrared Red Analysis of Complex Heroin-Based Mixtures” LINK

“Exploring the feasibility of wavelength modulated near-infrared spectroscopy.” LINK

“Detection for Frying Times of Various Edible Oils Based on Near-Infrared Spectroscopy” LINK




Chemometrics and Machine Learning

“Quality control of Notopterygii rhizoma et radix using near infrared spectroscopy and chemometrics” LINK

“Using a multivariate regression model and hyperspectral reflectance data to predict soil parameters of Agra, India” LINK

“Determination of Total Flavonoid Content in Medicinal Plant Leaves Powder Using Infrared Spectroscopy and Chemometrics” LINK

“Semi-Supervised Learning based Calibration Model Building of NIR spectroscopy for In-Situ Measurement of Biochemical Processes under Insufficiently and …” LINK




Equipment for Spectroscopy

“Milk Components by in-Line Fiber Optic Probe-Based FT-NIR: Commercial Scale Evaluation of a Potential Alternative Measurement Approach for Milk Payment” LINK

“Evaluation of a micro-spectrometer for the real-time assessment of liver graft with mild-to-moderate macrosteatosis: A proof of concept study” LINK




Agriculture NIR-Spectroscopy Usage

“Nutrients Leaching in Response to Long-Term Fertigation and Broadcast Nitrogen in Blueberry Production” Plants LINK

“Estimation of relative feed value, relative forage quality and net energy lactation values of some roughage samples by using near infrared reflectance spectroscopy” LINK

“Comparison of Spectroscopic Techniques for Determining the Peroxide Value of 19 Classes of Naturally Aged, Plant-Based Edible Oils” LINK

“In-Situ Screening of Soybean Quality with a Novel Handheld Near-Infrared Sensor” Sensors LINK

“Comparison of Spectroscopic Techniques for Determining the Peroxide Value of 19 Classes of Naturally Aged, Plant-Based Edible Oils.” LINK




Horticulture NIR-Spectroscopy Applications

“Effect of pressing and impacting bruises on optical properties of kiwifruit flesh” LINK

“Assessment of Bioactive Phenolic Compounds and Antioxidant Activity of Blackberry Wines” LINK




Food & Feed Industry NIR Usage

“Wheat Kernel Variety Identification Based on a Large Near-Infrared Spectral Dataset and a Novel Deep Learning-Based Feature Selection Method” LINK




Pharma Industry NIR Usage

“Effect of low vs. high haemoglobin transfusion trigger on cardiac output in patients undergoing elective vascular surgery: post‐hoc analysis of a randomised trial” LINK





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Professional NIR-Spectroscopy Chemometric Data Science as a Service

CalibrationModel.com is a Professional Development of
NIR-Spectroscopic Chemometric Calibration Models as a Service.

  • With CalibrationModel.com service, NIR-models can be developed without Chemometric Software.

  • It works for nearly all desktop and mobile NIR Spectrometers.

  • The included free NIR-Predictor software allows to create instantly analysis result reports with multiple NIR-models at once without an internet connection.

  • By sending the NIR and Lab data, quantitative models are developed and optimized to be downloaded in licensed or perpetual-unlimited versions.

  • The complete calibration settings that includes the intellectual property is also available.




  • The Trial Calibration is an individually tailored ready-to-use NIR calibration file that matches your data and product with 7 days evaluation possibility (try before you buy).

    Start Trial Calibration


    NIR Calibration Model Service explained

    Cost comparision / 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

    Start Calibrate – NIR Quick Guide


    More Details

    Quick Start NIR Workflow: step by step

    1. Check if your NIR-Device Data Format is directly supported (anyway you can convert to JCAMP) : NIR-Predictor supported Spectral Data File Formats

    2. Download the free NIR-Predictor Software that contains demo data so you can play with it to see if it is the way you want analyse your NIR spectra (no registration needed) : NIR-Predictor Download

    3. With your “NIR device” measurement software:

    • measure samples with NIR, that gets you spectra files,
    • label them with a proper sample name, so you know which is which,
    • and determine quantitative reference values by Laboratory reference method.
    • at least 60 samples with different contents is needed for a minimal calibration.
    • NIR-Predictor helps to create a template file (.csv) to enter the Lab values.

    4. Creating your own Calibrations with NIR-Predictor to combine your NIR and Lab data for a calibration request : watch Video read Manual



    Videos


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

    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