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 #37, 2020

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 36, 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 36, 2020 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 36, 2020 | 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 Chemometrics and Spectroscopy News in real time on Twitter @ CalibModel and follow us.




Near-Infrared Spectroscopy (NIRS)

“NIR Spectroscopic Techniques for Quality and Process Control in the Meat Industry” LINK

“Estimating coefficient of linear extensibility using Vis–NIR reflectance spectral data: Comparison of model validation approaches” LINK

“NIR spectroscopy and chemometric tools to identify high content of deoxynivalenol in barley” LINK

“Combining multivariate method and spectral variable selection for soil total nitrogen estimation by Vis–NIR spectroscopy” LINK

“Multi-task deep learning of near infrared spectra for improved grain quality trait predictions” LINK

“Multi-factor Fusion Models for Soluble Solid Content Detection in Pear (Pyrus bretschneideri ‘Ya’) Using Vis/NIR Online Half-transmittance Technique” LINK

“Determining regression equations for predicting the metabolic energy values of barley-producing cultivars in Iran and comparing the results with the results of NIRS method and cultivars …” LINK

“Using Near-Infrared Reflectance Spectroscopy (NIRS) to Predict Glucobrassicin Concentrations in Cabbage and Brussels Sprout Leaf Tissue” LINK

“Near-Infrared Spectroscopy for Analyzing Changes of Pulp Color of Kiwifruit in Different Depths” LINK

“Novel NIR modeling design and assignment in process quality control of Honeysuckle flower by QbD” LINK




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

“Near-infrared spectroscopy to determine cold-flow improver concentrations in diesel fuel” LINK

“Improving spatial synchronization between X-ray and near-infrared spectra information to predict wood density profiles” LINK

“Functional principal component analysis for near-infrared spectral data: a case study on Tricholoma matsutakeis” LINK

“Midinfrared spectroscopy as a tool for realtime monitoring of ethanol absorption in glycols” LINK

“Inline characterization of dispersion uniformity evolution during a twinscrew blending extrusion based on nearinfrared spectroscopy” LINK

“Development of Fourier Transform near Infrared Spectroscopy Methods for the Rapid Quantification of Starch and Cellulose in Mozzarella and Other Italian-Type CHEESES” LINK

“Prediction of Anthocyanin Content in Three Types of Blueberry Pomace by Near-Infrared Spectroscopy” LINK

“Sweetness Detection and Grading of Peaches and Nectarines by Combining Short-and Long-Wave Fourier-Transform Near-Infrared Spectroscopy” LINK




Spectral Imaging

“Use of UAS Multispectral Imagery at Different Physiological Stages for Yield Prediction and Input Resource Optimization in Corn” Remote Sensing LINK




Chemometrics and Machine Learning

“Combination of visible reflectance and acoustic response to improve nondestructive assessment of maturity and indirect prediction of internal quality of redfleshed pomelo” LINK

“Green Analytical Methods of Antimalarial Artemether-Lumefantrine Analysis for Falsification Detection Using a LowCost Handled NIR Spectrometer with DD-SIMCA and Drug Quantification by HPLC” LINK

“Data fusion of UPLC data, NIR spectra and physicochemical parameters with chemometrics as an alternative to evaluating kombucha fermentation” LINK

“Effect of physicochemical factors and use of milk powder on milk rennet-coagulation: Process understanding by near infrared spectroscopy and chemometrics” LINK

“A Digital Approach to Model Quality and Sensory Traits of Beers Fermented under Sonication Based on Chemical Fingerprinting” LINK

“Latent Variable Graphical Modeling for High Dimensional Data Analysis” LINK




Equipment for Spectroscopy

“Evaluation of Salmon, Tuna, and Beef Freshness Using a Portable Spectrometer” Sensors LINK

“Developing a soil spectral library using a low-cost NIR spectrometer for precision fertilization in Indonesia” LINK

“Compact Solid Etalon Computational Spectrometer: FY19 Optical Systems Technology Line-Supported Program” LINK




Agriculture NIR-Spectroscopy Usage

“Detection of Melamine Adulteration in Milk Powder by Using Optical Spectroscopy Technologies in the Last Decade—a Review” LINK




Horticulture NIR-Spectroscopy Applications

“Accurate non-destructive prediction of peach fruit internal quality and physiological maturity with a single scan using near infrared spectroscopy” LINK

“Recent Advances in Spectral Analysis Techniques for Non-Destructive Detection of Internal Quality in Watermelon and Muskmelon: A Review” “光谱分析在西甜瓜内部品质无损检测中的研究进展” LINK




Food & Feed Industry NIR Usage

“Detection of fraud in highquality rice by nearinfrared spectroscopy” LINK

“Detecting food fraud in extra virgin olive oil using a prototype portable hyphenated photonics sensor” LINK

“Nondestructive detection of sunset yellow in cream based on near-infrared spectroscopy and interval random forest” LINK




Other

“The Detection of Substitution Adulteration of Paprika with Spent Paprika by the Application of Molecular Spectroscopy Tools.” LINK

“The Effect of Monomers on the Recognition Properties of Molecularly Imprinted Beads for Proto-hypericin and Proto-pseudohypericin” | FLOREA GAVRILA 1 20.pdf LINK





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Spectroscopy and Chemometrics News Weekly #31, 2020

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 30, 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 30, 2020 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 30, 2020 | 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 Chemometrics and Spectroscopy News in real time on Twitter @ CalibModel and follow us.




Near-Infrared Spectroscopy (NIRS)

“Classifying Wood Properties of Loblolly Pine Grown in Southern Brazil Using NIR-Hyperspectral Imaging” Forests LINK

“Application of Fourier Transform Near-Infrared (FT-NIR) and Fourier Transform Infrared (FT-IR) Spectroscopy Coupled with Wavelength Selection for Fast Discrimination of Similar Color of Tuber Flours” LINK

“Aseguramiento de la calidad y autentificación de vinagres de vino mediante sensores NIRS” LINK

“One leaf for all: Chemical traits of single leaves measured at the leaf surface using Near infrared‐reflectance spectroscopy (NIRS)” LINK

“On-Chip Laser-Absorptionsspektrometer macht kleines Analysegerät möglich” NIR VIS LINK

Some new results on near infrared spectroscopy for detecting sporozoites in malaria vectors. We tested the method using mosquitoes infected with Pl. falciparum field isolates from asymptomatic gametocyte carriers in Kilifi, Kenya. KEMRI_Wellcome NIRS LINK

“One leaf for all: Chemical traits of single leaves measured at the leaf surface using Near infraredreflectance spectroscopy (NIRS)” LINK




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

“Near-infrared spectroscopy with linear discriminant analysis for green’Robusta’coffee bean sorting.” LINK

“Rapid detection of green pea adulteration in ground pistachio nuts using near and mid-infrared spectroscopy” LINK

“Water-Soluble Carbohydrates of Cool-Season Grasses: Prediction of Concentrations by Near-Infrared Reflectance Spectroscopy and Evaluation of Effects of Genetics, Management, and Environment.” LINK

“Rapid authentication of Pseudostellaria heterophylla (Taizishen) from different regions by near-infrared spectroscopy combined with chemometric methods.” LINK




Hyperspectral Imaging (HSI)

“Hyperspectral characterization of reepithelialization in an in vitro wound model” LINK




Chemometrics and Machine Learning

“Comparisons the prediction results of soil properties based on Fuzzy C-means clustering and expert knowledge from laboratory Vis-NIR spectroscopy data” LINK

“Near-infrared spectroscopy combined with chemometrics for quality control of German chamomile (Matricaria recutita L.) and detection of its adulteration by related …” LINK

“A novel method to rapidly evaluate the quality of the traditional Chinese medicine Gentiana straminea Maxim. using near infrared spectroscopy coupled with chemometrics” LINK

“Prediction of strength properties of poplar alkaline peroxide mechanical pulp using near infrared spectroscopy and multivariate calibration” LINK

“Wavelet based calibration model building of NIR Spectroscopy for in-situ measurement of granule moisture content during fluidized bed drying” LINK

“Novel Application of Near-infrared Spectroscopy and Chemometrics Approach for Detection of Lime Juice Adulteration” LINK

“Combination of efficient signal pre-processing and optimal band combination algorithm to predict soil organic matter through visible and near-infrared spectra.” LINK




Equipment for Spectroscopy

“Handheld Near-Infrared Spectrometers: Reality and Empty Promises” LINK

“Quality assessment of instant green tea using portable NIR spectrometer.” Caffeine Catechin LINK




Environment NIR-Spectroscopy Application

“… Digital Soil Mapping models and their evaluation: A numerical experiment on Quantile Random Forest using clay contents obtained from Vis-NIR-SWIR hyperspectral …” LINK

“Physicochemical and Mineralogical Characterization of the Mediterranean Soils of Triffa Plain (Northeast of Morocco) by the Physicochemical Analysis, X-ray Diffraction and Vis-NIR Spectroscopy” LINK

“A deep learning CNN architecture applied in smart near-infrared analysis of water pollution for agricultural irrigation resources” LINK




Agriculture NIR-Spectroscopy Usage

“Feasibility study for the surface prediction and mapping of phytonutrients in minimally processed rocket leaves (Diplotaxis tenuifolia) during storage by hyperspectral …” LINK

“Sensors, Vol. 20, Pages 3438: A Compact Mid-Infrared Spectroscopy System for Healthcare Applications Based on a Wavelength-Swept, Pulsed Quantum Cascade Laser” LINK

“Near-infrared reflectance spectroscopy as a tool for breeding Andropogon gayanusKunth for forage quality” DOI: 10.9790/2380-1306015766 LINK

“Near infrared (NIR) spectroscopy as a rapid and cost-effective method for nutrient analysis of plant leaf tissues” LINK

Another fruitful collaboration with with Jeremy’s Honours literature review forms the basis of a review article in Advances in Agronomy LINK

“Vis/NIR hyperspectral imaging distinguishes sub-population, production environment, and physicochemical grain properties in rice” LINK

“Remote Sensing, Vol. 12, Pages 1920: Non-Destructive Early Detection and Quantitative Severity Stage Classification of Tomato Chlorosis Virus (ToCV) Infection in Young Tomato Plants Using VisNIR Spectroscopy” LINK




Horticulture NIR-Spectroscopy Applications

“Empirical approach to improve the prediction of soluble solids content in mango using near-infrared spectroscopy.” LINK

“Non-Destructive Quality Characterization of Peach Fruit Using Vis/NIR Spectroscopy and Multivariate Analyzing” LINK




Food & Feed Industry NIR Usage

“Development of local calibrations for the nutritional evaluation of fish meal and meat & bone meal by using near-infrared reflectance spectroscopy” LINK

“Evaluation of a hand‐held spectrophotometer as an in‐field phenotyping tool for tomato and pepper fruit quality” LINK




Other

“Ammonia Sensor Based on Vapor Phase Polymerized Polypyrrole” LINK

“Evaluation of near nfrared spectroscopy for sporozoite detection in mosquitoes infected with wild-strain parasites from asymptomatic gametocyte carriers in Kilifi Kenya” LINK



Spectroscopy and Chemometrics News Weekly #26, 2020

NIR Calibration-Model Services

Get the new Free NIR-Predictor V2.6 software – Reads and predicts *.spc spectra file format (Thermo-Scientific / Galactic GRAMS) – Spectra Plots on the Prediction Reports NIRS NIR Spectroscopy Spectrometer QualityControl Laboratory Food Analysis LINK

Pro Tip: The NIR calibration is the central key to accurate NIR measurement | NIRS LINK

Spectroscopy and Chemometrics News Weekly 25, 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 25, 2020 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 25, 2020 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK




Near-Infrared Spectroscopy (NIRS)

“Study on Detection Methods for Frying Times of Soybean Oil Based on NIRS” LINK

“Non-destructive Detection the Content of Acid Detergent Fiber in Corn Stalk Using NIRS” LINK

“Differentiation of South African Game Meat Using Near-Infrared (NIR) Spectroscopy and Hierarchical Modelling” LINK

“Changes in chemical components with NIR spectroscopy and durability of samama wood treated with boron, methyl methacrylate and heat treatment” LINK

“NIR spectroscopy application for determination caffeine content of Arabica green bean coffee” LINK

“Principle Component Analysis (PCA)-Classification of Arabica green bean coffee of North Sumatera Using FT–NIRS” LINK

“Prediction of water content in Lintong green bean coffee using FT-NIRS and PLS method” LINK




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

“Detection of aflatoxin B1 on corn kernel surfaces using visible-near infrared spectroscopy” LINK

“Soil NPK Levels Characterization Using Near Infrared and Artificial Neural Network” LINK

“Rapid and Non-destructive Detecting Frying Times of Peanut Oil Based on Near Infrared Reflectance Spectroscopy” LINK

“Biosensors, Vol. 10, Pages 41: Rapid Nondestructive Detection of Water Content and Granulation in Postharvest Shatian Pomelo Using Visible/Near-Infrared Spectroscopy” LINK

” Estimation of moisture in wood chips by Near Infrared Spectroscopy” LINK

“Nondestructive determination of lignin content in Korla fragrant pear based on near-infrared spectroscopy” LINK

“Near-infrared spectroscopy of the placenta for monitoring fetal oxygenation during labour.” LINK

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

“Application of near-infrared hyperspectral imaging to identify a variety of silage maize seeds and common maize seeds” LINK

“Protein, weight, and oil prediction by single-seed near-infrared spectroscopy for selection of seed quality and yield traits in pea (Pisum sativum).” phenotyping LINK

“Estimating δ15N and δ13C in Barley and Pea Mixtures Using Near-Infrared Spectroscopy with Genetic Algorithm Based Partial Least Squares Regression” LINK




Raman Spectroscopy

“Diagnosis of Citrus Greening using Raman Spectroscopy-Based Pattern Recognition” LINK




Hyperspectral Imaging (HSI)

“Germination Prediction of Sugar Beet Seeds Based on HSI and SVM-RBF” LINK

“Diagnosis of Late Blight of Potato Leaves Based on Deep Learning Hyperspectral Images” LINK

“Rapid detection of quality index of postharvest fresh tea leaves using hyperspectral imaging.” LINK

“Applied Sciences, Vol. 10, Pages 2259: Hyperspectral Inversion Model of Chlorophyll Content in Peanut Leaves” LINK




Chemometrics and Machine Learning

“Spectroscopic techniques combined with chemometrics for fast on-site characterization of suspected illegal antimicrobials” LINK

“Comparison of CNN Algorithms on Hyperspectral Image Classification in Agricultural Lands” LINK




Research on Spectroscopy

“Lanthanide complexes with N-(2, 6-dimethylphenyl) oxamate: Synthesis, characterisation and cytotoxicity” LINK




Equipment for Spectroscopy

“Monitoring wine fermentation deviations using an ATR-MIR spectrometer and MSPC charts” LINK




Agriculture NIR-Spectroscopy Usage

“Rapid Measurement of Soybean Seed Viability Using Kernel-Based Multispectral Image Analysis” LINK

“Remote Sensing, Vol. 12, Pages 1256: Crop Separability from Individual and Combined Airborne Imaging Spectroscopy and UAV Multispectral Data” LINK

“Portable IoT NIR Spectrometer for Detecting Undesirable Substances in Forages of Dairy Farms” LINK




Food & Feed Industry NIR Usage

“Prediction of infertile chicken eggs before hatching by the Naïve-Bayes method combined with visible near infrared transmission spectroscopy” LINK

“Statistical Analysis of Protein Content in Wheat Germplasm Based on Near-infrared Reflectance Spectroscopy” LINK




Other

“On-Site Identification of the Material Composition of PV Modules with Mobile Spectroscopic Devices” LINK





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Spectroscopy and Chemometrics News Weekly #24, 2020

NIR Calibration-Model Services

Machine Learning for NIR Spectroscopy as a Service, a Game Changer for Productivity and Accuracy/Precision! Use the free NIR-Predcitor software to combine NIRS + Lab data and send your Calibration Request. LabManager Analysis MachineLearning LINK

“Food quality digitized at the “speed of light” ” : Food Sample -> measured with a NIRS spectrometer -> spectral data -> ⚖️ predicted with a NIRPredictor & CalibrationModel -> % quantitative results -> quality decision -> LINK

Spectroscopy and Chemometrics News Weekly 23, 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 23, 2020 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 23, 2020 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK




Near-Infrared Spectroscopy (NIRS)

“Fiber Content Determination of Linen/Viscose Blends Using NIR Spectroscopy” LINK

“Characterization of a high power time-domain NIRS device: towards faster and deeper investigation of biological tissues” LINK

“… chamosite from an hydrothermalized oolitic ironstone (Saint-Aubin-des-Châteaux, Armorican Massif, France): crystal chemistry, Vis-NIR spectroscopy (red variety) and …” LINK

“Study on evolution methods for the optimization of machine learning models based on FT-NIR spectroscopy” LINK

“Vibrational coupling to hydration shell – Mechanism to performance enhancement of qualitative analysis in NIR spectroscopy of carbohydrates in aqueous environment.” LINK

” RAPID EVALUATION OF DRY WHITE KIDNEY BEANS COOKING CHARACTERISTICS BY NEAR-INFRARED (NIR) SPECTROSCOPY” LINK

For food analysts, how to choose between a ‘classic’ method and a ‘modern’ technique such as FT-NIR or RMN? Our recently available paper tries to answer that question based on error evaluation: LINK

“FT-NIR combined with chemometrics versus classic chemical methods as accredited analytical support for decision-making: application to chemical compositional compliance of feedingstuffs” LINK




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

“Functional Classification of Feed Items in Pampa Grassland, Based on Their Near-Infrared Spectrum” LINK

“A Rapid and Nondestructive Approach for the Classification of Different-Age Citri Reticulatae Pericarpium Using Portable Near Infrared Spectroscopy” LINK

“Near-infrared spectroscopy as a new method for post-harvest monitoring of white truffles” LINK

“Rapid Prediction of Apparent Amylose, Total Starch, and Crude Protein by Near‐Infrared Reflectance Spectroscopy for Foxtail Millet (Setaria italica)” LINK

“New Induced Mutation Genetic Algorithm for Spectral Variables Selection in Near Infrared Spectroscopy” LINK

“Quantification of Plant Root Species Composition in Peatlands Using FTIR Spectroscopy” LINK

“Functional classification of feed items in pampa grassland, based on their near-infrared spectrum” LINK

“A feasibility of nondestructive rapid detection of total volatile basic nitrogen content in frozen pork based on portable near-infrared spectroscopy” LINK

” Machine Learning Classification of Articular Cartilage Integrity Using Near Infrared Spectroscopy” LINK

“Has the time come to use near-infrared spectroscopy in your science classroom?” LINK

“Feasibility of using near-infrared measurements to detect changes in water quality” LINK

“A novel CC-tSNE-SVR model for rapid determination of diesel fuel quality by near infrared spectroscopy” LINK

“Optimizing analysis of coal property using laser-induced breakdown and near-infrared reflectance spectroscopies” LINK

“Probing Active Sites and Reaction Intermediates of Electrocatalysis Through Confocal Near-Infrared Photoluminescence Spectroscopy: A Perspective.” LINK

“Determination of in situ ruminal degradation of phytate phosphorus from single and compound feeds in dairy cows using chemical analysis and near-infrared spectroscopy” LINK

“Non-destructive assessment of moisture content and modulus of rupture of sawn timber Hevea wood using near infrared spectroscopy technique” LINK

“Accurate prediction of glucose concentration and identification of major contributing features from hardly distinguishable near-infrared spectroscopy” LINK

” Multiblock PLS-DA on fecal and plasma visible-near-infrared spectra for discriminating young bulls according to their efficiency. Preliminary results” LINK

“Examining the Utility of Visible Near-Infrared and Optical Remote Sensing for the Early Detection of Rapid ‘Ōhi‘a Death” LINK

“Developing deep learning based regression approaches for determination of chemical compositions in dry black goji berries (Lycium ruthenicum Murr.) using near-infrared hyperspectral …” LINK

” RAPID, NONDESTRUCTIVE AND SIMULTANEOUS PREDICTIONS OF SOIL CONTENT IN WULING MOUNTAIN AREA USING NEAR INFRARED …” LINK




Raman Spectroscopy

“Differentiating cancer cells using Raman spectroscopy (Conference Presentation)” LINK

“Applied Sciences, Vol. 10, Pages 3545: Raman Spectral Analysis for Quality Determination of Grignard Reagent” LINK

“Surfaceenhanced Raman spectroscopy for onsite analysis: A review of recent developments” LINK




Hyperspectral Imaging (HSI)

“Estimating leaf mercury content in Phragmites australis based on leaf hyperspectral reflectance” LINK

“A hyperspectral microscope based on a birefringent ultrastable common-path interferometer (Conference Presentation)” LINK

“Hyperspectral imaging of beet seed germination prediction” LINK

“Hyperspectral imaging for discrimination of Keemun black tea quality categories: Multivariate calibration analysis and data fusion” LINK

“Potential of deep learning and snapshot hyperspectral imaging for classification of species in meat” LINK

“Performance of Fluorescence and Diffuse Reflectance Hyperspectral Imaging for Characterization of Lutefisk: A Traditional Norwegian Fish Dish” LINK




Spectral Imaging

“Identify the ripening stage of avocado by multispectral camera using semi-supervised learning on small dataset” LINK

“Multispectral imaging for predicting the water status in mushroom during hotair dehydration” LINK




Chemometrics and Machine Learning

“Sample selection, calibration and validation of models developed from a large dataset of near infrared spectra of tree leaves” Eucalyptus forage quality LINK

“Determination of Loline Alkaloids and Mycelial Biomass in Endophyte-Infected Schedonorus Pratensis by Near-Infrared Spectroscopy and Chemometrics” LINK

“Detection and Assessment of Nitrogen Effect on Cold Tolerance for Tea by Hyperspectral Reflectance with PLSR, PCR, and LM Models” LINK

“Application of vibrationnal spectroscopy and chemometrics to access the quality of Locally produced antimalarial medicines in the Democratic Republic of Congo.” LINK

“Predicting total petroleum hydrocarbons in field soils with VisNIR models developed on laboratoryconstructed samples” LINK

“National spectral data and learning algorithms for potentially toxic elements modelling in forest soil horizons” LINK

“Rapid determination of the textural properties of silver carp (Hypophthalmichthys molitrix) using near-infrared reflectance spectroscopy and chemometrics” LINK

“Vibrational spectroscopy and chemometrics for quantifying key bioactive components of various plum cultivars grown in New Zealand” LINK




Equipment for Spectroscopy

“NearInfrared Multipurpose LanthanideImaging Nanoprobes” LINK




Process Control and NIR Sensors

“Non-invasive measurement of quality attributes of processed pomegranate products” LINK




Environment NIR-Spectroscopy Application

“Spectral Feature Selection Optimization for Water Quality Estimation.” LINK

“Remote Sensing, Vol. 12, Pages 931: Optical Water Type Guided Approach to Estimate Optical Water Quality Parameters” LINK

“Estimation of total nitrogen and organic carbon contents in mine soils with NIR reflectance spectroscopy and various chemometric methods” LINK




Agriculture NIR-Spectroscopy Usage

“Development of a compact multimodal imaging system for rapid characterisation of intrinsic optical properties of freshly excised tissue (Conference Presentation)” LINK

“Agriculture, Vol. 10, Pages 181: Grafting and ShadingThe Influence on Postharvest Tomato Quality” LINK

“Remote Sensing, Vol. 12, Pages 940: Editorial for the Special Issue Estimation of Crop Phenotyping Traits using Unmanned Ground Vehicle and Unmanned Aerial Vehicle Imagery”” LINK

“Predicting grain protein content of field-grown winter wheat with satellite images and partial least square algorithm.” LINK

“The development of models to predict the nutritional value of feedstuffs and feed mixture using NIRS” LINK

“Permafrost soil complexity evaluated by laboratory imaging Vis‐NIR spectroscopy” LINK




Horticulture NIR-Spectroscopy Applications

“Recent advances in imaging techniques for bruise detection in fruits and vegetables” LINK




Forestry and Wood Industry NIR Usage

“Nutritional characterization of trees from the Amazonian piedmont, Putumayo department, Colombia” LINK




Food & Feed Industry NIR Usage

“Approaches, applications, and future directions for hyperspectral vegetation studies: An emphasis on yieldlimiting factors in wheat” LINK

“Beef Nutritional Quality Testing and Food Packaging” LINK




Laboratory and NIR-Spectroscopy

“UV Irradiation and Near Infrared Characterization of Laboratory Mars Soil Analog Samples: the case of Phthalic Acid, Adenosine 5′-Monophosphate, L-Glutamic Acid …” molecular biosignatures; spectroscopy; lifedetection LINK




Other

LINK

“Effect of substrate temperature on the microstructural and optical properties of RF sputtered grown ZnO thin films” LINK

Using near-infrared light to 3-D print an ear inside the body LINK

“Eco-friendly dye sensitized solar cell using natural dye with solid polymer electrolyte as hole transport material” solarcell LINK





Spectroscopy and Chemometrics News Weekly #22, 2020

NIR Calibration-Model Services

New Free NIR-Predictor V2.6 software is released – Reads and predicts *.spc spectra file format (Thermo-Scientific / Galactic GRAMS) – Spectra Plots on the Prediction Reports NIRS NIR Spectroscopy Spectrometer QualityControl Lab Laboratory Analysis LINK
Spectra Plot


Spectroscopy and Chemometrics News Weekly 21, 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 21, 2020 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 21, 2020 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK




Near-Infrared Spectroscopy (NIRS)

“NIR spectroscopy application for determination caffeine content of Arabica green bean coffee” LINK

“Review of NIR spectroscopy methods for nondestructive quality analysis of oilseeds and edible oils” LINK

“Omega-3 and Omega-6 Determination in Nile Tilapia’s Fillet Based on MicroNIR Spectroscopy and Multivariate Calibration” LINK

“Determination of metmyoglobin in cooked tan mutton using Vis/NIR hyperspectral imaging system” LINK

“Prediction of water content in Lintong green bean coffee using FT-NIRS and PLS method” LINK

Discrimination of legal and illegal Cannabis spp. according to European legislation using near infrared spectroscopy and chemometrics. LINK

“A system using in situ NIRS sensors for the detection of product failing to meet quality standards and the prediction of optimal postharvest shelf-life in the case of oranges kept in cold storage” LINK

“Estimation of Harumanis (Mangifera indica L.) Sweetness using Near-Infrared (NIR) Spectroscopy” LINK

“Near-Infrared (NIR) Spectroscopy to Differentiate Longissimus thoracis et lumborum (LTL) Muscles of Game Species” LINK




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

“Rapid and Non-destructive Detecting Frying Times of Peanut Oil Based on Near Infrared Reflectance Spectroscopy” LINK

“Different Supervised and unsupervised classification approaches based on Visible/Near infrared spectral analysis for discrimination of microbial contaminated lettuce …” LINK

“Nondestructive determination of lignin content in Korla fragrant pear based on near-infrared spectroscopy” LINK

“Monitoring the Progress and Healing Status of Burn Wounds Using Infrared Spectroscopy” LINK

“Detection of melamine and sucrose as adulterants in milk powder using near-infrared spectroscopy with DD-SIMCA as one-class classifier and MCR-ALS … forensic evidence” LINK

“Differentiating Between Malignant Mesothelioma and Other Pleural Lesions Using Fourier Transform Infrared Spectroscopy” LINK

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

“Near-infrared spectroscopy of the placenta for monitoring fetal oxygenation during labour.” LINK

“Impact of H2O on atmospheric CH4 measurement in near-infrared absorption spectroscopy.” LINK

“Application of near-infrared hyperspectral imaging to identify a variety of silage maize seeds and common maize seeds” LINK

“Protein, weight, and oil prediction by single-seed near-infrared spectroscopy for selection of seed quality and yield traits in pea (Pisum sativum).” phenotyping LINK

“Multiple-depth Modeling of Soil Organic Carbon using Visible–Near Infrared Spectroscopy” LINK

“Non-Invasive Blood Glucose Monitoring using Near-Infrared Spectroscopy based on Internet of Things using Machine Learning” LINK

“Simultaneous determination of antioxidant properties and total phenolic content of Siraitia grosvenorii by near infrared spectroscopy” LINK

“Rapid quantitative detection of mineral oil contamination in vegetable oil by near-infrared spectroscopy” LINK

“Estimating δ15N and δ13C in Barley and Pea Mixtures Using Near-Infrared Spectroscopy with Genetic Algorithm Based Partial Least Squares Regression” LINK

“Investigating the Quality of Antimalarial Generic Medicines Using Portable Near-Infrared Spectroscopy” LINK

“THE DETERMINATION OF FATTY ACIDS IN CHEESES OF VARIABLE COMPOSITION (COW, EWE’S, AND GOAT) BY MEANS OF NEAR INFRARED SPECTROSCOPY” LINK

“Protein, weight, and oil prediction by singleseed nearinfrared spectroscopy for selection of seed quality and yield traits in pea (Pisum sativum)” LINK




Raman Spectroscopy

“Raman Technology for Today’s Spectroscopists” LINK

“Diagnosis of Citrus Greening using Raman Spectroscopy-Based Pattern Recognition” LINK




Hyperspectral Imaging (HSI)

“Classification of Hyperspectral Endocrine Tissue Images Using Support Vector Machines.” LINK

“Using dual-channel CNN to classify hyperspectral image based on spatial-spectral information” LINK

“Diagnosis of Late Blight of Potato Leaves Based on Deep Learning Hyperspectral Images” LINK

“Rapid detection of quality index of postharvest fresh tea leaves using hyperspectral imaging.” LINK

“Applied Sciences, Vol. 10, Pages 2259: Hyperspectral Inversion Model of Chlorophyll Content in Peanut Leaves” LINK

“Non-Destructive Detection of Tea Leaf Chlorophyll Content Using Hyperspectral Reflectance and Machine Learning Algorithms” LINK

“Rapid detection of quality index of postharvest fresh tea leaves using hyperspectral imaging” LINK




Chemometrics and Machine Learning

“Rapid detection of saffron (Crocus sativus L.) Adulterated with lotus stamens and corn stigmas by near-infrared spectroscopy and chemometrics” LINK

“Simultaneous quantification of active constituents and antioxidant capability of green tea using NIR spectroscopy coupled with swarm intelligence algorithm” LINK

“Comparison of CNN Algorithms on Hyperspectral Image Classification in Agricultural Lands” LINK

“Molecules, Vol. 25, Pages 1453: Characterization, Quantification and Quality Assessment of Avocado (Persea americana Mill.) Oils” LINK

“Identification of Tea Diseases Based on Spectral Reflectance and Machine Learning” LINK

“Machine learning estimators for the quantity and quality of grass swards used for silage production using drone-based imaging spectrometry and …” LINK




Research on Spectroscopy

“Lanthanide complexes with N-(2, 6-dimethylphenyl) oxamate: Synthesis, characterisation and cytotoxicity” LINK

“Automatisierte und digitale Dokumentation der Applikation organischer Düngemittel” LINK




Equipment for Spectroscopy

“Evaluation of Depth Measurement Method Based on Spectral Characteristics Using Hyperspectrometer” LINK

“Monitoring wine fermentation deviations using an ATR-MIR spectrometer and MSPC charts” LINK




Process Control and NIR Sensors

“Process analytical technology tools for process control of roller compaction in solid pharmaceuticals manufacturing.” LINK




Agriculture NIR-Spectroscopy Usage

“The effect of bubble formation within carbonated drinks on the brewage foamability, bubble dynamics and sensory perception by consumers” LINK

“Rapid Measurement of Soybean Seed Viability Using Kernel-Based Multispectral Image Analysis” LINK

“Remote Sensing, Vol. 12, Pages 1256: Crop Separability from Individual and Combined Airborne Imaging Spectroscopy and UAV Multispectral Data” LINK

“Portable IoT NIR Spectrometer for Detecting Undesirable Substances in Forages of Dairy Farms” LINK

“Hyperspectral imaging using multivariate analysis for simulation and prediction of agricultural crops in Ningxia, China” LINK

“Automatisierte und digitale Dokumentation der Applikation organischer Düngemittel” LINK




Horticulture NIR-Spectroscopy Applications

” Nondestructive determining the soluble solids content of citrus using near infrared transmittance technology combined with the variable selection algorithm” LINK




Food & Feed Industry NIR Usage

“Statistical Analysis of Protein Content in Wheat Germplasm Based on Near-infrared Reflectance Spectroscopy” LINK

“Prediction of infertile chicken eggs before hatching by the Naïve-Bayes method combined with visible near infrared transmission spectroscopy” LINK




Other

“Microsoft lays off journalists to replace them with AI” LINK





NIR-Predictor – Manual


NIR-Predictor – Manual

Predicting Spectra

It’s easy to use with NIR-Predictor,
just drag & drop your data for getting the prediction results.

It supports an automatic file format detection.
So you don’t need to specify the instrument type and settings! See the list of supported formats and NIR Vendors: NIR-Predictor supported Spectral Data File Formats

Use the included data to checkout how it feels:

  1. Open the demo Spectra folder by using the Menu > Open Demo Spectra or press F8.
    There are files with spectra from different Vendors.

  2. Drag & drop a spectra file onto the NIR-Predictor window (or press Ctrl+O as for ’Open some files).

  3. The spectra will be

    • loaded
    • pre-processed
    • predicted and
    • reported

Note:
All the steps are fully automatic.
All calibrations that are compatible with the spectra, will produce prediction results in one go.
To select specific calibrations choose the Application. Where the ” ” empty means use all the calibrations.
To define a Application read more in chapter “Applications”

Hint:
To get access to Statistics of Predictions and Reports use the Menu > Show more/less (Ctrl+M) or you can simply resize the window. Here you can also re-do the Analyze step manually with changed inputs (e.g. Result Ordering).


Creating your own Calibrations

How it works – step by step

  1. You have measured your samples with you NIR-Instrument Software.
    And got the Lab-values of these samples.

    samples
    -> measured NIR-spectra
    -> Lab-references analytics

  2. Now you need to combine these data.

    NIR-spectra + Lab-references
    -> PropertiesBySamples

    Note: If you combined these data already in your NIR software used,
    and you can export it as a JCAMP-DX file then use
    Menu > Create Request File .req ... (F2)
    and read the “Help.html” and NIR-Predictor JCAMP.
    Else proceed as below.

    The NIR-Predictor provides tooling for that:

    Menu > Create Properties File... (F6)

    Select the folder with your NIR spectra measured for an application.
    NIR-Predictor creates a customized Properties file template for that data to enter the Lab values.

    Note: You don’t need to specify your instrument or vendor or an application. It’s all done automatically. And also the sample spectra are detected and grouped automatically!

  3. Use your favorite editor or spreadsheet program to enter and copy&paste
    the Lab-references Values into the columns “Prop1”, “Prop2” etc. and save the file.

  4. A final check of your entered data is done by NIR-Predictor,
    to make sure your data ist complete and all is fine.

    Menu > Create Calibration Request... (F7)

    Select the folder with the filled file.
    A CalibrationRequest.zip is created with the necessary data
    if enougth diverse Lab values are entered.

  5. Email the CalibrationRequest.zip file
    to info@CalibrationModel.com to develop the calibrations.

  6. When your calibrations are ready, you will receive an email with a link
    to the CalibrationModel WebShop where
    you can purchase and download the calibration files,
    that work with our free NIR-Predictor software without internet access.

    Note: Your sent NIR data is deleted after processing.
    We do not collect your NIR data!

Note: Further details can be found under “Create Properties File” and “Create Calibration Request”.


Configure the Calibrations for prediction usage

Configuration:

  1. in NIR-Predictor : Menu > Open Calibrations (F9)

  2. an explorer window is opened where the calibrations are located

  3. create a folder for your application, choose a name

  4. copy the calibration file(s) (*.cm) into that folder

  5. in NIR-Predictor : Menu > Search and load Applications (F4)

Usage:

  1. in NIR-Predictor : open the Application drop down list, and select your application by name

  2. if all is fine, the calibration file is valid and not expired, it shows : Calibration “1 valid calibation”

  3. the NIR-Predictor is now ready to predict

  4. to switch the application, goto 6.


Applications

The Application concept allows to group multiple Calibrations together for an Application. By selecting an Application before prediction, only the Calibrations belonging to the Application will be used for Prediction. In the Demo Data this is used to have multiple spectrometer as Application. This can be used easily as e.g. as Application “Meat Products” containing Fat and Moisture Calibration.

To create an Application, create a folder with the Application’s name inside the Calibrations folder, and move/copy all the Calibrations files to this Application folder. To remove a Calibration from the Application, remove the Calibration file from the Application folder.

After creating an new Application folder, press menu Search and load Applications (F4) to update the NIR-Predictor dialog where the Application can be selected via the dropdown list. You don’t need to close the NIR-Predictor.

After moving Calibration files around, press menu Search and load Calibrations (F5) to update the NIR-Predictor dialog.

The use-all case

In the NIR-Predictor dialog where the Application can be selected via the dropdown list, the empty "" name means that all (yes all) valid Calibrations will be used for prediction.

Note: The Prediction Report will contain only results from spectral compatible Calibrations with the given spectra. That allows to automatically handle the multi vendor NIR instrument usage.


Prediction Result Report

Histograms of Prediction Values per Property

Shows the distribution of the predicted results per calibration. The histogram range contains the range of the calibrated property and includes the predicted results.

The histogram bar (bin) color is defined as follow:

  • blue : all predictions inside calibration range.
  • red : all predictions outside calibration range.
  • orange : some overlaps with calibration range.
    So not all spectra in a orange bin are outside calibration range.
Histograms

Note: Predicted values are always shown in Histogram table and Prediction Value List table, even if the spectrum does not fit into model (spectrum different to model, aka Residual Outlier) shown as Out = X.

Note: Old browsers like Microsoft Internet Explorer 11 don’t support the grafics for Histogram charts. Use an current browser like Firefox or Chrome or Edge.

Note: If your browser opens the report too slow, try to deactivate some browser plugins, because they can filter what you look at and some add-ons are really slow.

Spectra Plot Thumbnail on the Prediction Report

Visualizes the min,median,max spectrum of the spectra dropped as files on the NIR-Predictor. This gives a minimal and good spectral overview of the predicted property results.

  • Spectra Plot color legend: min,median,max spectrum by predicted property or if no calibration is available by spectral intensity.

  • The min,median,max is determined from the predicted properties or if not available from the intensity of the spectra.

  • Beside the histogram of the predicted properties, where the distribution can be seen, the spectra shown are the ones from min,median,max predicted property.

  • This gives a minimal and good spectral overview of the predicted property results.

  • The “Spectral Range” and number of datapoints is shown in the Prediction Report Header below the listed spectra files.

  • To zoom the spectra plot a little, zoom the report in the browser (hold ctrl + mouse wheel, or pinch on touch screen).

  • The spectra plots and histograms are stored with the report and can be archived.

Note

  • Note that the spectra are shown in the raw values that are loaded, they are not shown pre-processed as the calibration model uses them to make the prediction.

  • Note that the median property spectrum is the median from the predicted property pobulation and not the “median” of the calibration property range.

  • Note that in the multi calibration prediction case, the spectra are selected for each property based on the related predicted property values and so the spectra plots shows typical different spectra.

Spectra Plot

Outlier Detection

To safeguard the prediction results, outliers are automatically checked for each individual prediction. This is based on limits that are determined when creating the calibration with the base data. Thus, a strange spectral measurement can be detected and signaled as an outlier even without base data only by means of the calibration and the NIR predictor. A prediction result with outlier warning is to be distrusted. How the various outlier tests are interpreted and how to avoid them in practice is described here.

The spectrum is an outlier to the model, if the spectrum is not similar with the spectra and lab-values the model is built with.

This legend is shown on each NIR-Predictor prediction report below the results:

Outlier (Out) Symbol Description

  • “X” : spectrum does not fit into model (spectrum different to model)
  • “O” : spectrum is wide outside model center (spectrum similar to model but far away)
  • “=” : prediction is outside upper or lower range of model (property outside model range)
  • “-” : spectrum is incompatible to calibration

Note: A prediction result with outlier warning is to be distrusted.

There are 3 outlier cases (X, O, =) and the incompatible data case “-”.

  • The bad case is “X”
  • the medium case is “O”
  • and the soft case is “=”.

The technical names in literature correspond to:

  • “X” : Spectral Residual Outlier
  • “O” : Leverage Outlier
  • “=” : Property Range Outlier

These 3 outlier cases can appear in combinations, like “XO=” or “XO” or “O=” or “X=”. The more outlier marker are shown the more likely the spectrum is an Outlier.

The default setting in NIR-Predictor Menu > “Report with Simplified Outlier Symbols”

  • is ON, that will show only the worst case instead of all combinations to have a simplified minimal information.
  • if OFF, that will show the combinations (e.g. “XO=” or “XO” or “O=” or “X=”), which is more informative for analyzing problem cases.

Some hints to avoid these Outliers:

  • “X” : spectrum does not fit into model (spectrum different to model)
    Check if the spectrum is noise only, or has no proper signal. That can happen when measured past the sample or measured into the air or at a different substance. If you have multiple NIR instruments of the same type, use spectra measured with different instruments for the calibration.

  • “O” : spectrum is wide outside model center (spectrum similar to model but far away) Sample temperature has an effect on NIR spectra shape, use spectra measured at different (typical use) temperatures (sample temperature, instrument temperature).

  • “=” : prediction is outside upper or lower range of model (property outside model range)
    Use more spectra for the calibration in the Lab value region where your special interest is. If the predicted value is only a little bit out of the calibration range, it can be Ok. Add these spectra to the calibration spectra (with the Lab values), to extend the prediction range of the calibration.

  • “-” : spectrum is incompatible to calibration
    The spectra (from the NIR instrument) has a different wavelength range or a different resolution than the spectra used for calibration. Check Instrument settings (wavelength range, resolution)

Result Ordering

To change the ordering, a drop-down-box is located below the Analyze button. If there is an analysis from the current session, and the Result Ordering is changed, the data is re-Analyzed and reported with the new Result Ordering setting. That allows to compare the different orderings. The Result Ordering is listed in the Prediction Report above the Prediction Value List and stored in the settings.

The order/sorting of the prediction results of the spectra can be defined:

  • GivenOrder (default) the given order of the spectra from file select dialog or drag&drop

*) sorted : ascending sort

  • Date_Name sorted by Date (if any) and then by Name
  • Name_Date sorted by Name and then by Date
  • Date_NamesWithNumbers sorted by Date (if any) and then by Name with number logic
  • NamesWithNumbers_Date sorted by Name with number logic (e.g. “ABC1” is before “ABC002” ) and then by Date

*) as above but sorted Rev : reverse sort = descending sort

  • Rev_Date_Name
  • Rev_Name_Date
  • Rev_Date_NamesWithNumbers
  • Rev_NamesWithNumbers_Date

E.g. with reverse sort by Rev_Date_Name, the newest spectra appear on top.

Depending on how many calibrations are used the result table is getting broader. To print the report (e.g. to Adobe PDF, FreePDF or Microsoft XPS), sometimes the landscape format is shorter in number of pages or in portrait a scale of 80% fits nicely. Or try another internet browser (Mozilla Firefox, Google Chrome, Microsoft Edge, …) to print the report and set the browser as your default browser so it will be opened by default.

Archiving Reports

Each report is contained in one file only, including the grafics. To save storage space the report file folder can be compressed to a zip file (.zip, .7z).


Enter lab values to NIR spectra

Entering the laboratory reference values for NIR calibrations

We have developed specialized tools into NIR-Predictor to combine the NIR and Lab data is a sample-based safe manner.

The main target is to improve Data Quality during the step of combining of the Lab data and the NIR data, because to model a good reliable calibration the data that build the base needs to be of high quality.

It also simplifies to enter the lab values manually to the corresponding NIR data, because of automatically grouping repeated NIR measurements of the same sample, so the lab values can be entered sample based and not by spectrum.

It helps to avoid false reference data, because of the broken relation of NIR spectra and reference values, data entry on the wrong position in the table.

And Helps to detect errors of duplicated or multiple copies of spectra files, and checks for inconsistencies in Date-Time and Sample-Naming. It also checks for missing values.

That all increases the Data Quality for the next step of Calibration Development, and makes data entry a less time consuming and less risky work.

How it works

  1. Menu > Create Properties File... (F6) select the folder with your NIR spectra measured for an application. NIR-Predictor creates a Properties file template for that data : PropertiesBySamples.csv.txt

  2. Use your favorite editor or spreadsheet program to enter and copy&paste the Lab Values into the columns and save the file.

  3. Menu > Create Calibration Request... (F7) select the folder with the filled file for a last check and a Calibration Request file is created with the needed data as a single zip file.

  4. Email the Calibration Request file to info@CalibrationModel.com to develop the calibrations.

Ok that is it, the NIR-Predictor guides you through the steps needed. And if you need to know more details, the Chapter “Create Properties File” is for you.

Create Properties File

Note:

  • If you have (exported) JCAMP-DX files containing the Lab-Values, you don’t need to do this step.
    You can send the JCAMP file with your Request (.req) file directly to the calibration service at info@CalibrationModel.com.
  • If your JCAMP-DX files does NOT contain Lab-Values, this is a way to go.

For calibrating the spectra to the lab-values you need to assign the lab-values to the spectra. The easiest way is to have a table where each spectrum (row) is linked to multiple lab-values (columns). This function Create Properties File build such a table for the selected spectra folder automatically!

This table is stored in the file PropertiesBySamples.csv.txt. This can be created for any spectra folder you like. The file extension is .csv.txt to make it easy to edit in a text editor and also in a spreadsheet (excel). The columns are standard TAB separated.

The file header line contains :

Sample Replicates Names Prop1 Prop2 Prop3 DateFirst DateLast Hashes

Where Name and Date describes the spectrum.

Prop1, Prop2, Prop3 are the place to enter the Lab Reference Concentrations properties corresponding to each spectrum. It can be extended to Prop4, Prop5, … etc. Of course you can enter real word names like “Fat (%)” instead of “Prop1”. It’s recommended to put the measurement unit beside the name.

Replicates is the number of replicated or repeated spectra of a sample that is grouped together in the Sample based property file. Sample name and the DateFirst / DateLast between the sample spectra are measured.

Date format is ISO-8601. Missing Dates are 0002-02-02T00:00:00.0000000.

If the file PropertiesBySamples.csv.txt already exist in the selected folder, the user will be notified (it will not be overwritten, because the file may contain user entered Lab-values). The Lab Reference Concentrations values are initialized to 0 (zero) and needed to be changed.

Note: 0 is not interpreted as missing value! If you have a 0 concentration value, put in 0 or 0.0 .

The entry of properties is as easy as possible, because it’s organized by Sample (and not by Spectra), so it’s like your Lab-Value Table that is sample based. The sample rows are sorted in a special way by Sample name. Sorting by Date or alphabetically by Sample can done easily in a spreadsheet program.

Note: when coping lab values to the samples make sure they correspond, so that there are no gaps and the sorting is the same.

The Spectra (rows) are initially sorted by name (and date) to have the replicates/repeats together. You can sort for your convenience in a spreadsheet program.

Enter the Lab Reference Concentrations to the spectra/sample.

Enter the Lab-Values in spreadsheet (e.g. Excel) or a text editor (e.g. Notepad++). If done, use the next menu Create Calibration Request.

Hints: Data handling:

  • The NIR-Predictor creates the PropertiesBySamples.csv.txt once, after that the user is responsible for its content. That means NIR-Predictor does not change this file anymore.

  • You can remove entire rows (spectra) in the property file. You don’t need to remove the spectra files. The NIR-Predictor is aware of the relation, the PropertiesBySamples.csv.txt defines what will be calibrated.

  • How to add more spectra files?

    The additional spectra can be handled in a separate folder, create the property file and copy the spectra to the other folder and copy/merge the property files together in your editor or spreadsheet.

    Or

    Copy the spectra into the folder, rename the PropertiesBySamples.csv.txt to e.g. “PropertiesBySamples-Part1.csv.txt” and use Create Properties File to create a new PropertiesBySamples.csv.txt with all the spectra. You can copy/merge the content of the Properties files together in your editor or spreadsheet.

  • What happens with possible duplicate rows? It does no harm to the Calibration because we do an exact checking and data cleaning in the calibration process.

  • What happens to duplicate spectra names? The spectra names are not relevant for the calibration process. The spectra names are helpful to assign the lab-values to the corresponding spectrum entry. That’s why the table is initially sorted by name. The spectra names can be edited by the user.


Create Calibration Request

The menu function Create Calibration Request packs a created Properties file (see “Create Properties File”) and it’s linked spectra files in a compressed ZIP file for sending to the CalibrationModel.com Service.

Please note that the number of measured quantitative samples need to be at least 60 . That means you need at least 60 different spectra (not counting the replicate/repeated measurements).

It shows additional property information about the data you have entered, like – the property type (Quantitative) – it’s range (min – max) and – the number of unique values and – if the Lab-values are enough diverse to get calibrated.

First select the folder with the PropertiesBySamples.csv.txt and measured spectra files of samples you have Lab-values. The data is checked and you get notified what is missing or might be wrong. If something needs to be changed, edit the PropertiesBySamples.csv.txt and do Create Calibration Request again. Your last selected folder is remembered, so you can press return in the folder selection dialog.

Hint: The keyboard shortcuts for redoing it after you edited some entries is : F7 Return – that allows you to get the property information quickly.

Hint: If you open the PropertiesBySamples.csv.txt in a spreadsheet program, you can create Histogram plots of the entered Lab-values, to see in which range are to less samples measurements.

When all is fine

When all is fine the “CalibrationRequest.zip” file is created for that data.

The ZIP file contains:

  • your PropertiesBySamples.csv.txt
  • your personal REQuest file for your computer system, that looks like
    e.g. “337dcdc06b2d6dfb0b5c4bba578642312edf2ae84d909281624d7e26283e8b07 WIN-GB0PB48GSK4.req”
  • the spectra data files

Note: If the CalibrationRequest.zip file is already created and you change the PropertiesBySamples.csv.txt make sure to delete the old CalibrationRequest.zip file first! In the dialog it states if it was successfully created or NOT because it already exist. So you are always on the safe side.

Note: CalibrationRequest.zip file name contains the property names to know what would be calibrated and at the end an identification number for referencing the file. E.g. “CalibrationRequest ‘Prop1’ – ‘Prop2’ h31T3wOH.zip”


Program Settings

  • The users program settings are stored in UserSettings.json
  • The program counters are stored in GlobalCounters.json

Further References

NIR-Predictor Download

The free NIR-Predictor software
  • comes with demo data, so you can predict sample spectra with demo calibrations.
  • has no functional limitations, no nagging, no ads and needs no license-key.
  • you need no account and no registration to download and use.
  • runs on Microsoft Windows 10/8/7 (Starter, Basic, Professional) (32 bit / 64 bit).
  • no data is ever transmitted from your local machine. We don’t even collect usage data.
See more Videos



Beside the free NIR-Predictor software with Windows user interface,
the real-time Predictor Engine is also available
  • for embedded integration in application, cloud and instrument-software (ICT).
  • As a light-weigt single library file (DLL)
    with application programming interface (API),
    documentation and software development kit (SDK)
    including sample source code (C#).
  • Easy integration and deployment,
    no software license protection (no serial key, no dongle).
  • Put your spectrum as an array into the multivariate predictor,
    no specific file format needed.
  • Fast prediction speed and low latency
    because of compiled code library (direct call, no cloud API).
  • Protected prediction results with outlier detection information.
See NIR Method Development Service for Labs and NIR-Vendors (OEM, White-Label)



Software Size Date Comment
NIR-Predictor V2.6.0.2 (download)

What’s new, see Release Notes

By downloading and/or using the software
you accept the Software License Agreement (EULA)
3.7 MB 18.08.2021 public release

Minimal System Requirements
Windows 7 Starter 32Bit, 1.6 GHz, 2 GB RAM, non-Administrator account

Installation
There are no administrator rights required, unpack the zip file to a folder “NIR-Predictor” in your documents or on your desktop.
Read the ReadMe.txt and double click the NIR-Predictor.exe file.

Upgrade
If you have installed an older version of NIR-Predictor then unpack into a different folder named e.g. “NIR-PredictorVx.y”. All versions can run side-by-side. Copy the Calibrations in use to the new version into the “Calibration” folder. That’s all.

Uninstall
Make sure to backup your reports and calibrations inside your “NIR-Predictor” folder. Delete the “NIR-Predictor” folder.


Start Calibrate

See also: