Spectroscopy and Chemometrics News Weekly #17, 2021

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 16, 2021 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality 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)

“Enhanced quality monitoring during black tea processing by the fusion of NIRS and computer vision” LINK

“Solvent-Free Determination of TPH in Soil by Near-Infrared Reflectance Spectroscopy Solvent-Free Determination of TPH in Soil by Near-Infrared Reflectance …” LINK

“A novel NIRS modelling method with OPLS-SPA and MIX-PLS for timber evaluation” LINK

” Integrated NIRS and QTL assays reveal minor mannose and galactose as contrast lignocellulose factors for biomass enzymatic saccharification in rice” LINK

“Visible-NIR Spectral Characterization and Grade Inversion Modelling Study of the Derni Copper Deposit” LINK

“A Hyphenated Approach Combining Pressure-Decay and In Situ FT-NIR Spectroscopy to Monitor Penetrant Sorption and Concurrent Swelling in Polymers” LINK

“Application of FT-NIR spectroscopy for evaluation of feeds digestibility by analysis of feces chemical composition” LINK

“Rapid and cost-effective nutrient content analysis of cotton leaves using near-infrared spectroscopy (NIRS)” | LINK


“Uso da espectroscopia de infravermelho próximo com Transformada de Fourier (FT-NIR) para acompanhar o processo de Tristeza Parasitária Bovina” LINK

“Transfer learning and wavelength selection method in NIR spectroscopy to predict glucose and lactate concentrations in culture media using VIP‐Boruta” LINK

“Handheld short-wavelength NIR spectroscopy for rapid determination of sugars and carbohydrate in fresh juice with Sampling Error Profile Analysis” LINK

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

“Intracranial Traumatic Hematoma Detection in Children Using a Portable Near-infrared Spectroscopy Device” LINK

” Convolutional Neural Networks for Quantitative Prediction of Different Organic Materials using Near-Infrared Spectrum” LINK

“Influences of bioplastic polylactic acid on near-infrared-based sorting of conventional plastic” LINK

“Multi-Way Analysis Coupled with Near-Infrared Spectroscopy in Food Industry: Models and Applications” LINK

” Can a smartphone near-infrared spectroscopy sensor predict days on feed and marbling score?” LINK

“Cross-laminated Timber Design by Flattened Bamboo based on Near-infrared Spectroscopy and Finite Element Analysis” LINK

“Applied Sciences, Vol. 11, Pages 2991: Radiation Effects on Pure-Silica Multimode Optical Fibers in the Visible and Near-Infrared Domains: Influence of OH Groups” LINK

“Selectivity and Sensitivity of Near-Infrared Spectroscopic Sensing of beta-Hydroxybutyrate, Glucose, and Urea in Ternary Aqueous Solutions” LINK

“Detection of fraud in lime juice using pattern recognition techniques and FTIR spectroscopy” LINK

“Estimation Method for Mass Transfer Coefficient Distribution using Near-Infrared Spectroscopy” LINK

“Discrimination of Infected Silkworm Chrysalises using Near-Infrared Spectroscopy Combined with Multivariate Analysis during the Cultivation of Cordyceps militaris” LINK

“Detecting melamineadulterated raw milk by using nearinfrared transmission spectroscopy” LINK

“Use of near-infrared spectroscopy for prediction of chemical composition of Tifton 85 grass” LINK

“Detection of Adulteration in Infant Formula Based on Ensemble Convolutional Neural Network and Near-Infrared Spectroscopy” LINK

Raman Spectroscopy

“Surface-Enhanced Raman scattering of methylene blue on titanium nitride nanoparticles synthesized by laser ablation in organic solvents” LINK

Hyperspectral Imaging (HSI)

“Fast Unmixing and Change Detection in Multitemporal Hyperspectral Data” LINK

” Forensic analysis of beverage stains using hyperspectral imaging” LINK

“A comprehensive review of hyperspectral data fusion with LiDAR and SAR data” LINK

“Near-infrared hyperspectral imaging (NIR-HSI) and normalized difference …” LINK

“Soil monitoring for precision farming using hyperspectral remote sensing and soil sensors” LINK

Terahertz Spectroscopy

“Multivariate Analysis of the Composition of Pharmaceutical Products Based on Terahertz Time-Domain Spectroscopy” LINK

Chemometrics and Machine Learning

“Scalable Marginal Likelihood Estimation for Model Selection in Deep Learning. (arXiv:2104.04975v1 [stat.ML])” LINK

“Can Coupling Multiple Complementary Methods Improve the Spectroscopic Based Diagnosis of Gastrointestinal Illnesses? A Proof of Principle Ex Vivo Study Using Celiac Disease as the Model Illness” LINK

“Comparative study between Partial Least Squares and Rational function Ridge Regression models for the prediction of moisture content of woodchip samples using a …” LINK

“Prediction of various soil properties for a national spatial dataset of Scottish soils based on four different chemometric approaches: A comparison of near infrared and mid-infrared spectroscopy” LINK

“An Open Source Low-Cost Device Coupled with an Adaptative Time-Lag Time-Series Linear Forecasting Modeling for Apple Trentino (Italy) Precision Irrigation” Sensors LINK

“Evaluation of aqua MODIS thermal emissive bands stability through radiative transfer modeling” LINK

“Spectroscopy and Photochemistry of Copper Nitrate Clusters” LINK

Optics for Spectroscopy

“… using a combination of reverse phase high-performance liquid chromatography coupled to diode-array detector (RP-HPLC-DAD) and near-infrared spectroscopy  …” LINK

Research on Spectroscopy

“Efficient utilization of date palm waste for the bioethanol production through <em>Saccharomyces cerevisiae</em> strain” LINK

Process Control and NIR Sensors

“Printing and Laser Curing of Ag and Cu Paste-Prospects and Challenges in Additive Manufacturing” LINK

“Application of Spectrometric Technologies in the Monitoring and Control of Foods and Beverages” OpenAccess LINK

Environment NIR-Spectroscopy Application

“ME-Net: A Deep Convolutional Neural Network for Extracting Mangrove Using Sentinel-2A Data” RemoteSensing LINK

“Mapping soil organic carbon stock by hyperspectral and time-series multispectral remote sensing images in low-relief agricultural areas” LINK

“Effect of slurry used with soil conditioners and fertilizers on structural, non‐structural carbohydrate and lignin content” LINK

“Rapid Detection of Salmonella typhimurium in Drinking Water by a White Light Reflectance Spectroscopy Immunosensor” Sensors LINK

“Fusion of Three Optical Sensors for Nondestructive Detection of Water Content in Lettuce Canopies” LINK

Agriculture NIR-Spectroscopy Usage

“Discrimination of soils managed with different sources of fertilization and plant species in organic and conventional farming through near-infrared spectroscopy and chemometrics” LINK

“In-Line Technologies for the Analysis of Important Milk Parameters during the Milking Process: A Review. Agriculture 2021, 11, 239” LINK

” Food recognition improvement by using hyper-spectral imagery” LINK

“Zero-Gradient Constrained Optimization for Destriping of 3D Imaging Data” LINK

“Hyperspectral Imaging for Identification of an Invasive Plant Mikania micrantha Kunth” LINK


” Fast Determination of the Rubber Content in Taraxacum Kok-Saghyz Fresh Biomass Using Portable Near Infrared Spectroscopy and Pyrolysis-Gas …” |) LINK

“Discrimination of soils managed with different sources of fertilization and plant species in organic and conventional farming through nearinfrared spectroscopy and chemometrics” LINK

“Application of near infrared spectroscopy for determination of relationship between crop year, maturity group, and location on carbohydrate composition in soybeans” LINK

Food & Feed Industry NIR Usage

“The quality and shelf life of biscuits with cryo‐ground proso millet and buckwheat by‐products” LINK

“Quantitative analysis of colony number in mouldy wheat based on near infrared spectroscopy combined with colorimetric sensor” LINK

Beverage and Drink Industry NIR Usage

“Clay coatings on sands in the western Qaidam Basin, Tibetan Plateau, China: Implications for the Martian clay detection” LINK

Laboratory and NIR-Spectroscopy

“The potential of handheld near infrared spectroscopy to detect food adulteration: Results of a global, multi-instrument inter-laboratory study” LINK


“Influence of γ-ray exposure and dose dependent characteristics of (n) PbS-(p) Si hetero-structure” LINK

“Interval selection: A casestudybased approach” LINK

” The Relation Of İntraoperative Renal Oxygen Saturation Change With Postoperative Acute Kidney İnjury” LINK

“Acoustically‐Propelled Rodlike Liquid Metal Colloidal Motors” LINK

“Application of near” LINK

” Impact of Source to Substrate Distance on the Properties of Thermally Evaporated CdS Film” LINK

“Stability in solution and chemoprotection by octadecavanadates(IV/V) in E. coli cultures” 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 #44, 2020

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 43, 2020 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Food Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality LINK

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

Near-Infrared Spectroscopy (NIRS)

“Quality of Eucalyptus benthamii wood for pulp production by Near Infrared Spectroscopy (NIRS).” LINK

“Aplicaciones de la Espectroscopia de Infrarrojo Cercano (NIR) para predecir el contenido y la actividad de agua del embutido tipo “Fuet “” LINK

“Monitoring the Processing of Dry Fermented Sausages with a Portable NIRS Device” LINK

“Modelling potentially toxic elements in forest soils with vis–NIR spectra and learning algorithms” LINK

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

“Visible and near-infrared hyperspectral imaging techniques allow the reliable quantification of prognostic markers in lymphomas: a pilot study using the Ki67 proliferation index as an example.” LINK

“Key variables selection and models development based on near-infrared spectra for the multi-qualities in formula feedstuff for swine.” LINK

“Comparison of Reflectance and Interactance Modes of Visible and Near-Infrared Spectroscopy for Predicting Persimmon Fruit Quality” LINK

“Effectiveness of different approaches for in situ measurements of organic carbon using visible and near infrared spectrometry in Poyang basin” LINK

“Near-Infrared Transmittance Spectral Imaging for Nondestructive Measurement of Internal Disorder in Korean Ginseng.” LINK

“Deep Spectral-Spatial Features of Near Infrared Hyperspectral Images for Pixel-Wise Classification of Food Products” Sensors LINK

“Confirmation of brand identification in infant formulas by using near-infrared spectroscopy fingerprints.” LINK

“Rapid detection of quality of Japanese fermented soy sauce using near-infrared spectroscopy.” LINK

“Fast, direct and in situ monitoring of lipid oxidation in an oil-in-water emulsion by near infrared spectroscopy.” LINK

“Feasibility of near-infrared spectroscopy as a tool for anatomical mapping of the human epicardium.” LINK

“Predicting Marian Plum Fruit Quality without Environmental Condition Impact by Handheld Visible–Near-Infrared Spectroscopy” LINK

“Application of miniaturized near-infrared spectroscopy in pharmaceutical identification” LINK

“Two standard-free approaches to correct for external influences on near-infrared spectra to make models widely applicable” LINK

Hyperspectral Imaging (HSI)

“Selecting Key Wavelengths of Hyperspectral imagine for Nondestructive Classification of Moldy Peanuts using Ensemble Classifier” LINK

“A rapid and non-destructive detection of Escherichia coli on the surface of fresh-cut potato slices and application using hyperspectral imaging” LINK

“Using Machine Learning for Estimating Rice Chlorophyll Content from In Situ Hyperspectral Data” RemoteSensing LINK

Chemometrics and Machine Learning

“Comparison of chemometrics and official AOCS methods for predicting the shelf life of edible oil” LINK

“Study on a twodimensional correlation visiblenear infrared spectroscopy kinetic model for the moisture content of fresh walnuts stored at room temperature” LINK

“Chemometric Strategies for Spectroscopy-Based Food Authentication” LINK

“Development of a Near Infrared Spectroscopy Model for Prediction of Fibre Compounds in Alfalfa” LINK

“Tracing the Geographical Origins of Dendrobe (Dendrobium spp.) by Near-Infrared Spectroscopy Sensor Combined with Porphyrin and Chemometrics” LINK

Equipment for Spectroscopy

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

“Application of a Handheld Near-Infrared Spectrometer to Predict Gelatinized Starch, Fiber Fractions, and Mineral Content of Ground and Intact Extruded Dry Dog Food” Animals LINK

Process Control and NIR Sensors

“Development of analytical methods based on Near Infrared Spectroscopy for monitoring of pharmaceutical and biotechnological processes and control of new …” LINK

“Nondestructive monitoring of polyphenols and caffeine during green tea processing using VisNIR spectroscopy” LINK

Agriculture NIR-Spectroscopy Usage

“Unique contributions of chlorophyll and nitrogen to predict crop photosynthetic capacity from leaf spectroscopy” LINK

“Online Application of a Hyperspectral Imaging System for the Sorting of Adulterated Almonds” LINK

Food & Feed Industry NIR Usage

“Verifying the Geographical Origin and Authenticity of Greek Olive Oils by Means of Optical Spectroscopy and Multivariate Analysis.” LINK

“Non-Destructive Quality Assessment of Tomato Paste by Using Portable Mid-Infrared Spectroscopy and Multivariate Analysis” Foods LINK


“On-board Sensorik zur Erkennung der Kraftstoffzusammen-setzung” LINK