Spectroscopy and Chemometrics/Machine-Learning News Weekly #15, 2022

NIR Calibration-Model Services


Professionelle chemometrische NIR-Methodenentwicklung | Chemometrie Spektroskopie Analytik Qualitätskontrolle NIT LINK

Save time & money by replacing labor intensive manual & adhoc NIR data analysis processes | analysis measurement lab LINK

Spectroscopy and Chemometrics News Weekly 14, 2022 | 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 14, 2022 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 14, 2022 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK

Near-Infrared Spectroscopy (NIRS)

“Abstract TP65: Evaluation Of Leg Microvascular Function In Chronic Stroke Survivors Using Near Infrared Spectroscopy And The Vascular Occlusion Technique.” LINK

“Remote Sensing : Using Ensemble-Based Systems with Near-Infrared Hyperspectral Data to Estimate Seasonal Snowpack Density” LINK

“Ultra-Broadband and High Efficiency Near-Infrared Gd3ZnxGa5-2xGexO12: Cr3+ (x= 0-2.0) Garnet Phosphors via Crystal Field Engineering” LINK

“Analysis of initiator content of prepreg by near-infrared spectroscopy” | LINK

“Rapid Determination of Pachymic Acid Content by Near-Infrared Spectroscopy” | LINK

“Novel automatic model construction method for the rapid characterization of petroleum properties from near-infrared spectroscopy” LINK

“Rapid discrimination of Turkish commercial hazelnut (Corylus avellana L.) varieties using Near-Infrared Spectroscopy and chemometrics” LINK

“fNIRS brain measures of ongoing nociception during surgical incisions under anesthesia” | LINK

“An unexpected reduction in the value of near-infrared spectroscopy in a child with moyamoya disease” LINK

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

“Electrochromism of Nanographenes in the NearInfrared Region” LINK

Hyperspectral Imaging (HSI)

“Monitoring of Moisture Contents and Rehydration Rates of Microwave Vacuum and Hot Air Dehydrated Beef Slices and Splits Using Hyperspectral Imaging” LINK

“Rapid and nondestructive detection of marine fishmeal adulteration by hyperspectral imaging and machine learning” LINK

“Real-time monitoring the color changes of large yellow croaker (Larimichthys crocea) fillets based on hyperspectral imaging empowered with artificial intelligence” LINK

“Prediction of total carotenoids, color and moisture content of carrot slices during hot air drying using non‐invasive hyperspectral imaging technique” LINK

“The development of on-line surface defect detection system for jujubes based on hyperspectral images” LINK

“Spatio-Temporal Patterns of Aspergillus Flavus Infection and Aflatoxin B1 Biosynthesis on Maize Kernels Probed by SWIR Hyperspectral Imaging and Synchrotron …” LINK

“A back‐propagation neural network model using hyperspectral imaging applied to variety nondestructive detection of cereal” LINK

“An Attention Involved Network Stacked by Dual-channel Residual Block for Hyperspectral Image Classification” LINK

“Determination of total flavonoid and polysaccharide content in Anoectochilus formosanus in response to different light qualities using hyperspectral imaging” LINK

Chemometrics and Machine Learning

“Non-Destructive Genotyping of Cultivars and Strains of Sesame through NIR Spectroscopy and Chemometrics” LINK

“Multivariate assessment for predicting antioxidant activity from clove and pomegranate extracts by MCR-ALS and PLS models combined to IR spectroscopy” LINK

“Sensors : Prediction of Neonatal Respiratory Distress Biomarker Concentration by Application of Machine Learning to Mid-Infrared Spectra” LINK

“Identification of Forsythia suspensa (Thunb.) Vahl in different harvest periods using intelligent sensory technologies, HPLC characteristic fingerprint coupled with chemometrics” LINK

“Corn Seed Defect Detection Based on Watershed Algorithm and Two-Pathway Convolutional Neural Networks” | LINK

“Blood Glucose Prediction Using Machine Learning on Jetson Nanoplatform” LINK

“Diffuse Reflection Infrared Fourier Transform Spectroscopy and Partial Least Squares Regression Analysis for Temperature Prediction of Irreversible Thermochromic Paints” LINK

“Rapid detection of fumonisin B(1) and B(2) in ground corn samples using smartphone-controlled portable near-infrared spectrometry and chemometrics” LINK

“Two-Dimensional Correlation Spectroscopy Combined with Deep Learning to Identify the Proximate Geographical Origin of Wolfberries and Optimization from Fusion …” LINK

Optics for Spectroscopy

“Nanomaterials : Long-Term Fluorescence Behavior of CdSe/ZnS Quantum Dots on Various Planar Chromatographic Stationary Phases” LINK

“Polymers : Detection of Organosulfur and Organophosphorus Compounds Using a Hexafluorobutyl Acrylate-Coated Tapered Optical Fibers” LINK


“Identification of coumarinbased food additives using terahertz spectroscopy combined with manifold learning and improved support vector machine” LINK

Research on Spectroscopy

“Studying sand component of soil texture using the spectroscopic method” LINK

Process Control and NIR Sensors

“Remote Sensing : Combining Spectral and Textural Information from UAV RGB Images for Leaf Area Index Monitoring in Kiwifruit Orchard” LINK

“A Perfect Pair: Stabilized Black Phosphorous Nanosheets Engineering with Antimicrobial Peptides for Robust MultiDrug Resistant Bacteria Eradication” | LINK

Environment NIR-Spectroscopy Application

“Strategies of efficient estimation of soil organic content at the local scale based on a national spectral database” LINK

“Remote Sensing : A Novel Spectral Index for Automatic Canola Mapping by Using Sentinel-2 Imagery” LINK

“Joint control by soil moisture, functional genes and substrates on response of N2O flux to climate extremes in a semiarid grassland” LINK

“Remote Sensing : The Brazilian Soil Spectral Service (BraSpecS): A User-Friendly System for Global Soil Spectra Communication” LINK

“Remote Sensing : Using LiDAR System as a Data Source for Agricultural Land Boundaries” LINK

Agriculture NIR-Spectroscopy Usage

“Using Unmanned Aerial Vehicle-Based Multispectral Image Data to Monitor the Growth of Intercropping Crops in Tea Plantation” | LINK

Fully Automated Hydroponics Farm. farm hydroponics tech DigitalTransformation innovation Robotics robots agriculture LINK

“Foods : Comprehensive Study of Traditional Plant Ground Ivy (Glechoma hederacea L.) Grown in Croatia in Terms of Nutritional and Bioactive Composition” LINK

“Prediction of fumonisins B1 and B2 in corn distiller’s dried grains with solubles through near infrared reflectance spectroscopy” LINK

“Energies : Logarithmic Mean Divisia Index Decomposition Based on Kaya Identity of GHG Emissions from Agricultural Sector in Baltic States” LINK

“Optical imaging spectroscopy for rapid, primary screening of SARS-CoV-2: a proof of concept” LINK

“Optical Spectrometry to Determine Nutrient Concentrations and other Physicochemical Parameters in Liquid Organic Manures: A Review” LINK

“Applied Sciences : Crop Classification for Agricultural Applications in Hyperspectral Remote Sensing Images” LINK

“A new salt-inclusion compound,| Ag4Br|@[B7O12], with a novel type of the porous double-layered borate anion and strong anharmonicity of the “guest” sublattice” LINK

Horticulture NIR-Spectroscopy Applications

“Accurate nondestructive prediction of soluble solids content in citrus by near‐infrared diffuse reflectance spectroscopy with characteristic variable selection” LINK

Food & Feed Industry NIR Usage

“Foods : Exploring Chemical Markers Related to the Acceptance and Sensory Profiles of Concentrated Liquid Coffees: An Untargeted Metabolomics Approach” LINK

“Effects of Irrigation Strategy and Plastic Film Mulching on Soil N2O Emissions and Fruit Yields of Greenhouse Tomato” LINK

Pharma Industry NIR Usage

“The utility of cerebral autoregulation indices in detecting severe brain injury varies by cooling treatment phase in neonates with hypoxic-ischemic encephalopathy” LINK

Medicinal Spectroscopy

“The application of Raman spectroscopy and chemometric methods for analysis healthy blood and blood with BRCA mutation” LINK


“Regional pulmonary oxygen saturations immediately after birth” LINK

“Near-IR study of the impact of alkyl-ammonium and-phosphonium cations on the hydration of montmorillonite” LINK

The only known photo of Schrodinger’s cat. LINK

“Radical Anions and Dianions of Naphthalenediimides Generated within Layer-by-Layer Zirconium Phosphonate Thin Films” LINK

“Genetic variation among pumpkin landraces based on seed qualities and molecular markers” | LINK

“The Spectral Mixture Residual: A Source of LowVariance Information to Enhance the Explainability and Accuracy of Surface Biology and Geology Retrievals” LINK

NIR Analysis in Laboratory and Laboratories – aka NIR Labs and NIR testing

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!
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To see if the application is possible and how precise it can be due to knowledge based intensive model optimizations.

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NIR has huge application potentials and it’s a Green analytical method, that’s fast and easy to use. And has today the possibility to scale out with inexpensive mobile NIR spectrometers.

Bring the Lab to the sample. To avoid sample transport and get immediate results for decision at the place or in the process.

Just try the NIR application, use the NIR daily, collect data in parallel, we develop, optimize and maintain the calibration models for you.

How do you think?

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What is possible today with NIR?
The number of different Applications exploded in the last 2-3 years!
See NIR research papers news daily on @CalibModel or the 7-day summariesNIR News Weekly” here.

Spectroscopy and Chemometrics News Weekly #14, 2020


NIR User? Get better results faster | Food Science QC Lab Laboratory Manager chemist LabWork Chemie analytik LINK

NIR-Predictor Software supports spectral file formats out of the box from: and others – Mobile spectroscopy NIRS portable Analyzers H2020 LINK

Timesaving Calibration Modeling Method: for near-infrared NIR Spectroscopy (NIRS) Multivariate Quantitative Prediction. food quality laboratory LINK

Spectroscopy and Chemometrics News Weekly 13, 2020 | 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 13, 2020 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse analytic LINK

Spettroscopia e Chemiometria Weekly News 13, 2020 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK

We have updated the free NIR-Predictor-Software Spectral Data format support list for many mobile and benchtop NIR Spectroscopy Sensors. | Used in QualityControl for Food Fruits Milk Meat LINK

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

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

Near Infrared Spectroscopy (NIRS)

“Aplicação da espectroscopia de reflectância no infravermelho próximo (NIRS) na determinação do potencial bioquímico de metano–Revisão” LINK

“Prediction of soil organic matter and clay contents by near-infrared spectroscopy-NIRS” LINK

“Fast detection and quantification of pork meat in other meats by reflectance FT-NIR spectroscopy and multivariate analysis” LINK

“Improved GA-SVM Algorithm and Its Application of NIR Spectroscopy in Orange Growing Location Identification” LINK

“Improved Deep CNN with Parameter Initialization for Data Analysis of Near-Infrared Spectroscopy Sensors.” Tobacco LINK

“Data analysis on near infrared spectroscopy as a part of technology adoption for cocoa farmer in Aceh Province, Indonesia” LINK

“Improved Deep CNN with Parameter Initialization for Data Analysis of Near-Infrared Spectroscopy Sensors” LINK

“Identification of a Glass Substrate to Study Cells Using Fourier Transform Infrared Spectroscopy: Are We Closer to Spectral Pathology?” LINK

“Raman-Infrared spectral fusion combined with partial least squares (PLS) for quantitative analysis of polycyclic aromatic hydrocarbons in soil” LINK

“Identification metliod of ginger-processed Pinelliaternata based on infrared spectroscopy data fusion.” LINK

“Terahertz Time of Flight Spectroscopy as a Coating Thickness Reference Method for Partial Least Squares Near Infrared Spectroscopy Models” LINK

“Quantitative detection of apple watercore and soluble solids content by near infrared transmittance spectroscopy” LINK


“Rapid Identification and Visualization of Jowl Meat Adulteration in Pork Using Hyperspectral Imaging.” LINK

“Hyperspectral monitoring of maize leaves under copper stress at different growth stages” LINK

“Classification of small-scale hyperspectral images with multi-source deep transfer learning” LINK


“Detection of fat content in peanut kernels based on chemometrics and hyperspectral imaging technology” LINK

“Hyperspectral Imaging Feature Selection Using Regression Tree Algorithm: Prediction of Carotenoid Content Velvet Apple Leaf” LINK

“Modelos de calibración para la cuantificación nutricional de praderas frescas mediante espectroscopía de infrarojo cercano” LINK

“Performance Evaluation of Chemometric Prediction Models—Key Components of Wheat Grain” LINK


“Rapid Nondestructive Analysis of Intact Canola Seeds Using a Handheld NearInfrared Spectrometer” LINK

“Confirmatory non-invasive and non-destructive differentiation between hemp and cannabis using a handheld Raman spectrometer” LINK

Process Control

“Monitoring of CO2 Absorption Solvent in Natural Gas Process Using Fourier Transform Near-Infrared Spectrometry” LINK


“Comparing laboratory and airborne hyperspectral data for the estimation and mapping of topsoil organic carbon: Feature selection coupled with random forest” LINK


“Predicting Forage Quality of Warm-Season Legumes by Near Infrared Spectroscopy Coupled with Machine Learning Techniques.” LINK

“Les défis de la technologie de l’aliment en nutrition volaille: pertinence et enjeux pour répondre aux attentes industrielles et sociétales” LINK


“Rapid Analysis of Alcohol Content During the Green Jujube Wine Fermentation by FT-NIR” LINK

“Spectral Analysis and Deconvolution of the Amide I Band of Proteins Presenting with High-Frequency Noise and Baseline Shifts” LINK


“Spectroscopic evidence of special intermolecular interaction in iodomethane-ethanol mixtures: the cooperative effect of halogen bonding, hydrogen bonding, and …” LINK


“Defocused Spatially Offset Raman Spectroscopy in Media of Different Optical Properties for Biomedical Applications Using a Commercial Spatially Offset Raman Spectroscopy Device” LINK


“A single oral dose of beetroot-based gel does not improve muscle oxygenation parameters, but speeds up handgrip isometric strength recovery in recreational combat …” LINK


“Spectral differentiation of oak wilt from foliar fungal disease and drought is correlated with physiological changes” LINK

“Wearing a headset containing both electroencephalography (EEG) and near-infrared spectroscopy (NIRS) sensors, the user simply imagines moving either his right hand, left hand, tongue or feet – and ASIMO makes a corresponding movement. ” BrainInterface LINK

KnowItAll Software / Spectral Libraries & ChemWindow are now part of Wiley Science Solutions. See press release: LINK

“The uses of near infra-red spectroscopy in postharvest decision support: A review” LINK

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

CalibrationModel.com ia a perfect match for
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The Triple to success :
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NIR Method Development : Before / After
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    – The
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    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)
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    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

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