Spectroscopy and Chemometrics News Weekly #4, 2021

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 3, 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 3, 2021 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 3, 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

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

Near-Infrared Spectroscopy (NIRS)

“Transcutaneous Near Infra-Red Spectroscopy (NIRS) for monitoring paediatric renal allograft perfusion” LINK

“Multivariate calibration: Identification of phenolic compounds in PROPOLIS using FTNIR” LINK

“Feasibility study of detecting palm oil adulteration with recycled cooking oil using a handheld NIR spectroscopy” LINK


“A Systematic and Consistent Assay for High-throughput Characterization of Stalk Quality in Sugarcane by Near-infrared Spectroscopy” LINK

“Ultraviolet-visible/near infrared spectroscopy and hyperspectral imaging to study the different types of raw cotton” LINK

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

“Rapid qualitative identification and quantitative analysis of Flos Mume based on fourier transform near infrared spectroscopy” LINK

” Distinction of surgically resected gastrointestinal stromal tumor by near-infrared hyperspectral imaging” LINK

” Dataset of chemical and near-infrared spectroscopy measurements of fresh and dried poultry and cattle manure” LINK

“Utilizing near infrared hyperspectral imaging for quantitatively predicting adulteration in tapioca starch” LINK

“Near-infrared hyperspectral imaging for detection and visualization of offal adulteration in ground pork” LINK

“Comparative study of degradation between the carbon black back coat layer and magnetic layer in magnetic audio tapes using attenuated total reflectance Fourier transform infrared spectroscopy and machine learning techniques” LINK

Hyperspectral Imaging (HSI)

“Near-infrared hyperspectral imaging (NIR-HSI) and normalized difference image (NDI) data processing: an advanced method to map collagen in archaeological …” LINK

“Effect of curvature on hyperspectral reflectance images of cereal seed-sized objects” LINK

” Application of hyperspectral imaging to detect toxigenic Fusarium infection on cornmeal” LINK

Chemometrics and Machine Learning

“Determination of Conformational Changes of Polyphenol Oxidase and Peroxidase in Peach Juice during Mild Heat Treatment Using FTIR Spectroscopy Coupled with Chemometrics” LINK

“Model-Based Pre-Processing in Vibrational Spectroscopy” LINK

“Challenging handheld NIR spectrometers with moisture analysis in plant matrices: performance of PLSR vs. GPR vs. ANN modelling” LINK

“Maturity determination of single maize seed by using near-infrared hyperspectral imaging coupled with comparative analysis of multiple classification models” LINK

“Comparison of Soil Total Nitrogen Content Prediction Models Based on Vis-NIR Spectroscopy.” LINK

“Machine Learning-Based Presymptomatic Detection of Rice Sheath Blight Using Spectral Profiles.” LINK

Equipment for Spectroscopy

“Green analytical assay for the quality assessment of tea by using pocket-sized NIR spectrometer.” Caffeine Catechins Theanine LINK

Process Control and NIR Sensors

” Impact of Processing and Extraction on the Minor Components of Green Spanish-Style Gordal Table Olive Fat, as Assessed by Innovative Approaches” LINK

Environment NIR-Spectroscopy Application

“National-scale spectroscopic assessment of soil organic carbon in forests of the Czech Republic” LINK

“Image and Point Data Fusion for Enhanced Discrimination of Ore and Waste in Mining” LINK

Agriculture NIR-Spectroscopy Usage

” Evaluation of the physicochemical content and solid-state fermentation stage of Zhenjiang aromatic vinegar using near-infrared spectroscopy” LINK

“Non-invasive spectroscopic and imaging systems for prediction of beef quality in a meat processing pilot plant” LINK

“Compositional Analyses Reveal Relationships among Components of Blue Maize Grains” LINK

“Rapid Detection of the Quality of Miso (Japanese Fermented Soybean Paste) Using Visible/Near-Infrared Spectroscopy” LINK

Horticulture NIR-Spectroscopy Applications

“Optical Absorption and Scattering Properties at 900-1650 nm and Their Relationships with Soluble Solid Content and Soluble Sugars in Apple Flesh during Storage” LINK

Food & Feed Industry NIR Usage

“Feasibility of fraud detection in rice using a handheld near-infrared spectroscopy” LINK

“Feasibility of fraud detection in milk powder using a handheld near-infrared spectroscopy” LINK

“Wild barley, a resource to optimize yield stability and quality of elite barley: kumulative Dissertation” LINK

” Assessment of the vigor of rice seeds by near-infrared hyperspectral imaging combined with transfer learning” LINK

Laboratory and NIR-Spectroscopy

” Identification of peat type and humification by laboratory VNIR/SWIR hyperspectral imaging of peat profiles with focus on fen-bog transition in aapa mires” 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

Spectroscopy and Chemometrics News Weekly #39, 2020

NIR Calibration-Model Services

Safe Cost and Time with new NIR Model Development and Maintenance in the Analytical Testing Laboratory. | NIRS NIR instruments Spectrometer Infrared Spectroscopy Food Feed Dairy Sample Analysis Analytical Testing Laboratory LINK

NIR Spectroscopic Custom Applications for chemical analysis | laboratory analyzer analyser QA QC QAQC LINK

Spectroscopy and Chemometrics News Weekly 38, 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)

“Determination of green pea and spinach adulteration in pistachio nuts using NIR spectroscopy” LINK

“Improved prediction of ‘Kent’ mango firmness during ripening by near-infrared spectroscopy supported by interval partial least square regression” LINK

“Phytochemical composition and variability in Quercus ilex acorn morphotypes as determined by NIRS and MS-based approaches” LINK

“FT-NIR spectroscopy and RP-HPLC combined with multivariate analysis reveals differences in plant cell suspension cultures of Thevetia peruviana treated with …” LINK

“Combination of Convolutional Neural Networks and Recurrent Neural Networks for predicting soil properties using Vis–NIR spectroscopy” LINK

“Non-destructive determination of the main chemical components of red dragon fruit peel flour by using Near-Infrared Reflectance Spectroscopy (NIRS)” LINK

“Comparative VIS and NIR Raman and FTIR Spectroscopy of Lunar Analog Samples” LINK

“NearInfrared spectroscopy (NIRS) applications for high throughput phenotyping (HTP) for cassava and yam: A review” LINK

“Near infrared spectroscopy for rapid determination of solids content of amino resins” LINK

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

“Dual-slope imaging in highly scattering media with frequency-domain near-infrared spectroscopy.” LINK

“Non-destructive measurement of apple internal quality by using near-infrared spectroscopy” | LINK

“Feasibility Study on Use of Near Infrared Spectroscopy for Rapid and Non-Destructive Determination of Gossypol Content in Intact Cottonseeds” LINK


“The use of infrared spectroscopy and machine learning tools for detection of Meloidogyne infestations” LINK

“simultaneous determination of moisture and berberine content in Coptidis Rhizoma and Phellodendri Chinensis Cortex by near-infrared spectroscopy” LINK

Raman Spectroscopy

Epic video for OpenRAMAN to celebrate first year on Patreon! LINK

Hyperspectral Imaging (HSI)

“Hyperspectral Imaging Coupled with Multivariate Analysis and Image Processing for Detection and Visualisation of Colour in Cooked Sausages Stuffed in Different …” LINK

Spectral Imaging

Point of care (POC) testing is designed to diagnose patients in the field, rather than in a medical facility. Ocean Insight offers highly integrated multispectral sensors reduces the complexity, footprint and cost of PCR instrumentation. Learn more: LINK

Chemometrics and Machine Learning

“Probabilistic classification models for the in situ authentication of Iberian pig carcasses using Near Infrared Spectroscopy” LINK

“Application of Chemometrics in Biosensing: A Brief Review” Biosensors LINK

“Rapid monitoring approaches for concentration process of lanqin oral solution by near-infrared spectroscopy and chemometric models.” LINK

“Establishment of Near-Infrared Prediction Models for Toluene Insoluble Substance and Other 3 Indexes of Medium Temperature Coal Pitch” LINK

“Modified selfadaptive model for improving the prediction accuracy of soil organic matter using laserinduced breakdown spectroscopy” LINK

“A Comparative Study of PLSR and SVM-R with Various Preprocessing Techniques for the Quantitative Determination of Soluble Solids Content of Hardy Kiwi Fruit by a Portable Vis/NIR Spectrometer.” LINK

“A Brief History of Whiskey Adulteration and the Role of Spectroscopy Combined with Chemometrics in the Detection of Modern Whiskey Fraud” LINK

Research on Spectroscopy

“Continuous and real-time indoor and outdoor methane sensing with portable optical sensor using rapidly pulsed IR LEDs.” LINK

Equipment for Spectroscopy

“OpenRAMAN: Open-Source Raman Spectrometer in 1 day” Raman Spectroscopy 3Dprinting LINK

“Nondestructive authentication of the regional and geographical origin of cocoa beans by using a handheld NIR spectrometer and multivariate algorithm.” LINK

Future topics in Spectroscopy

“Artificial Intelligence-as-a-Service Market-Growth, Trends, and Forecast (2020-2025)” ArtificialIntelligence AIaaS MarketGrowth LINK

Process Control and NIR Sensors

“Real Time Monitoring of Quality Attributes by Inline Fourier Transform Infrared Spectroscopic Sensors at Ultrafiltration and Diafiltration of Bioprocess” LINK

Agriculture NIR-Spectroscopy Usage

“Application of advanced molecular spectroscopy and modern evaluation techniques in canola molecular structure and nutrition property research” LINK

“Sensors, Vol. 20, Pages 4645: Wavelength Selection FOR Rapid Identification of Different Particle Size Fractions of Milk Powder Using Hyperspectral Imaging” LINK

“Role of Near Infrared Spectroscopy in Agriculture” LINK

“Comparison between synthetic and rosemary-based antioxidants for the deep frying of French fries in refined soybean oils evaluated by chemical and non-destructive …” LINK

Forestry and Wood Industry NIR Usage

“Phenotypic techniques and applications in fruit trees: a review.” LINK

Food & Feed Industry NIR Usage

“Rapid screening of DON contamination in whole wheat meals by Vis/NIR spectroscopy and computer vision coupling technology” LINK


NIR Method Development Service for Labs and NIR-Vendors (OEM)

CalibrationModel.com ia a perfect match for
    – NIR Vendors    , selling NIR            , with limited capacity for NIR method development
    – Labs                , using NIR            , with limited capacity for NIR method development
    – small Labs        , starting with NIR , with no or less Chemometric knowledge

The Triple to success :
faster better analytics
    LAB Reference Analytics + NIR Spectroscopy + ChemoMetrics
    LAB + NIR +
    => use CM as a Service : CalibrationModel

NIR Method Development : Before / After
    – The
need of a chemometric software ($$)
    – The
need of expert training courses (time,$$)
    – The
need of manual expert work (time,$$$)
    – The
freedom without a chemometric software
    – The
freedom without being an expert
    – The
freedom of using a Service ($)
work smart, not hard
See Cost Comparision

    Cloud Service
        DATA ->
CalibrationModel -> CALIB
                    fix cost, pay per CALIB development and usage

    Local Usage (no internet connection)
        DATA -> CALIB +
Predictor -> RESULT
                                included, no extra cost

    DATA = exported
Spectra and (Lab-)reference values as JCAMP-DX or other data formats
    CALIB = single quantitative property

Sending DATA
    DATA is sent by email, 2-3 days later, receive email with link to
      WebShop to purchase CALIB with PayPal/CreditCard
    DATA is
deleted after processing (Terms of Service TOS)
    optional: JCAMP
Anonymizer (removes sensitive information) before sending DATA

As Middleman you can
hide/cover the Service (white-label)
    Customer <————————> CalibrationModel
    Customer <–>
Middleman <–> CalibrationModel
                        NIR Company
                        NIR Sales, Consultancy

Riskless Predictor OEM integration (white label) (in NIR-Vendors Instrument Software)
    Predictor as a
hidden second engine (second Heart)
    Windows .NET, easy programming interface (API)

DATA owner -> CALIB owner ==> use as your Pre-CALIB
    CALIB is licensed to owner and so copy protected
    The owner can Re-License a CALIB to others
    owner can
re-sell CALIBs in its own WebShop with own prices

    DATA + DATA -> CALIB    same easy workflow as    DATA -> CALIB
    optimize from scratch, benefit from complete optimization possibilities
learn more

NIR-Predictor Software
Contact us for predictor integration