Spectroscopy and Chemometrics/Machine-Learning News Weekly #43, 2021

NIR Calibration-Model Services

Espectroscopia e Quimiometria/Máquina-Aprendizagem Semanal 42, 2021 | NIRS NIR Spectroscopia MaquinaLearning Espectrometria Analítica Química Análise Lab Labs Laboratórios Laboratório Software IoT Sensores QA QC Teste Qualidad LINK

Noticias semanales sobre espectroscopia y quimiometría 42, 2021 | NIRS NIR Espectroscopia AprendizajeMáquina Espectrómetro Espectrométrico Analítica Química Análisis Laboratorio Laboratorios Software IoT Sensores QA QC Testing Calidad LINK

Spectroscopy and Chemometrics News Weekly 42, 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 42, 2021 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 42, 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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Еженедельник новостей спектроскопии и хемометрии/машинного обучения LINK

光谱学和化学计量学/机器学习新闻周刊 | 近红外光谱 机器学习光谱仪 光谱分析化学 化学分析实验室 实验室 实验室软件 物联网传感器 QA QC 测试质量 LINK

分光法とケモメトリックス/機械学習ニュースウィークリー | NIR-分光法機械学習分光計分光分析化学化学分析ラボラボラボラボラボソフトウェアIoTセンサーQAQCテスト品質 LINK

Near-Infrared Spectroscopy (NIRS)

“Rapid prediction of soil available sulphur using visible near-infrared reflectance spectros copy” LINK

“Multispectral and Hyperspectral Reflectance Imaging Spectrometry (VIS, VNIR, SWIR) in Painting Analyses: Undergraduate Teaching and Interfacial Undergraduate …” LINK

“The effectiveness of drug-coated balloons for two dissimilar calcific lesions assessed by near-infrared spectroscopy intravascular ultrasound and optical coherence …” LINK

“The visible and near-infrared optical absorption coefficient spectrum of Parylene C measured by transmitting light through thin films in liquid filled cuvettes” thinfilms LINK

“Predicting heavy metals in dark sun-cured tobacco by near-infrared spectroscopy modeling based on the optimized variable selections” LINK

“Penentuan Indeks Panen Buah Jambu Kristal secara Non Destruktif dengan Spektroskopi NIR” LINK

“In vivo non-invasive near-infrared spectroscopy distinguishes normal, post-stroke, and botulinum toxin treated human muscles” LINK

“Soil Classification Based on Deep Learning Algorithm and Visible Near-Infrared Spectroscopy” | LINK


“Correlation of Near-Infrared Spectroscopy Oximetry and Corresponding Venous Oxygen Saturations in Children with Congenital Heart Disease” | LINK

“High Near-Infrared Reflectance Orange Pigments of Fe-Doped La2W2O9: Preparation, Characterization, and Energy Consumption Simulation” LINK

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

“On the Limit of Detection in Infrared Spectroscopic Imaging” LINK

“Minerals : Coupled Substitutions in Natural MnO(OH) Polymorphs: Infrared Spectroscopic Investigation” LINK

“Sensors : Application of High-Speed Quantum Cascade Detectors for Mid-Infrared, Broadband, High-Resolution Spectroscopy” LINK

“Infrared Spectroscopy and Chemometric Applications for the Qualitative and Quantitative Investigation of Grapevine Organs” | LINK

“Aging Pacific cod (Gadus macrocephalus) from otoliths using Fourier‐transformed near‐infrared spectroscopy” LINK

Hyperspectral Imaging (HSI)


“Near-infrared hyperspectral imaging technology combined with deep convolutional generative adversarial network to predict oil content of single maize kernel” LINK

“Detecting total acid content quickly and accurately by combining hyperspectral imaging and an optimized algorithm method” LINK

“Hyperspectral-enhanced dark field analysis of individual and collective photo-responsive gold-copper sulfide nanoparticles” LINK

“Ripeness evaluation of kiwifruit by hyperspectral imaging” LINK

“Hyperspectral reflectance imaging for water content and firmness prediction of potatoes by optimum wavelengths” | LINK

“Soluble solid content and firmness index assessment and maturity discrimination of Malus micromalus Makino based on near-infrared hyperspectral imaging” LINK

Chemometrics and Machine Learning

“Comparison of variable selection methods in predictive models applied to near-infrared and genomic data” LINK

“Building kinetic models to determine moisture content in apples and predicting shelf life based on spectroscopy” LINK

“Applied Sciences : Sample Reduction for Physiological Data Analysis Using Principal Component Analysis in Artificial Neural Network” LINK

“MultiTempLSTM: prediction and compression of multitemporal hyperspectral images using LSTM networks” LINK


“Stop Sending Samples” Off to the Lab” for Analysis: A Machine Learning Solution” LINK

Research on Spectroscopy

“Research on the online rapid sensing method of moisture content in famous green tea spreading” LINK

Process Control and NIR Sensors

“Microcirculatory Monitoring to Assess Cardiopulmonary Status” | LINK

“Advanced Process Analytical Tools for Identification of Adulterants in Edible Oils-A Review” LINK

Environment NIR-Spectroscopy Application

“Remote Sensing : Fine-Scale Sea Ice Segmentation for High-Resolution Satellite Imagery with Weakly-Supervised CNNs” LINK

“Plants : Water Spectral Patterns Reveals Similarities and Differences in Rice Germination and Induced Degenerated Callus Development” LINK

“Remote Sensing : Combining Remote Sensing and Meteorological Data for Improved Rice Plant Potassium Content Estimation” LINK

Agriculture NIR-Spectroscopy Usage

“Nutrients : Plant-Derived and Dietary Hydroxybenzoic AcidsA Comprehensive Study of Structural, Anti-/Pro-Oxidant, Lipophilic, Antimicrobial, and Cytotoxic Activity in MDA-MB-231 and MCF-7 Cell Lines” LINK

Horticulture NIR-Spectroscopy Applications

“Biology : Phylogenetic Analysis and Genetic Diversity of Colletotrichum falcatum Isolates Causing Sugarcane Red Rot Disease in Bangladesh” LINK

Food & Feed Industry NIR Usage

“Feasibility study on quantification and authentication of the cassava starch content in wheat flour for bread-making using NIR spectroscopy and digital images” LINK

“Technological innovations or advancement in detecting frozen and thawed meat quality: A review” LINK

Laboratory and NIR-Spectroscopy

“Separations : Quality Assessment of Camellia oleifera Oil Cultivated in Southwest China” LINK


“A Strategy to Detect and Monitor Coca Production in Colombia, Peru, and Bolivia” LINK

“Measuring Nd(III) Solution Concentration in the Presence of Interfering Er(III) and Cu(II) Ions: A Partial Least Squares Analysis of UltravioletVisible Spectra” UVvis Ultraviolet LINK

“Spectral Properties of Anhydrous Carbonates and Nitrates” LINK

“การจำแนกสายพันธุ์อ้อยด้วยการตรวจวัดลำอ้อยโดยใช้เครื่องอินฟาเรดย่านใกล้สเปกโทรมิเตอร์แบบพกพา” 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