Spectroscopy and Chemometrics News Weekly #20, 2021

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 19, 2021 | NIRS NIR Spectroscopy MachineLearning spectrometer Spectrometric Analytical Chemistry chemical analysis labs laboratories laboratory IoT material sensor QAlab QClab Testing Quality LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 19, 2021 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 19, 2021 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK



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

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


Near-Infrared Spectroscopy (NIRS)

“Absolute calibration of the spectral responsivity of thermal detectors in the near-infrared (NIR) and mid-infrared (MIR) regions by using blackbody radiation” LINK

“Quantifying the minerals abundances on planetary surfaces using VIS-NIR spectroscopy, what uncertainties should we expect? General results and application to the …” LINK

“Histamine Control in Raw and Processed Tuna: A Rapid Tool Based on NIR Spectroscopy” LINK

“Fast at-line characterization of solid organic waste: Comparing analytical performance of different compact near infrared spectroscopic systems with different measurement configurations” LINK

“Developing and testing a new quantitative near infrared spectroscopy online tracking measuring system for soil detection during automatic dishwashing” LINK

“Near infrared spectroscopy (NIRS) as tool for classification into official commercial categories and shelf-life storage times of pre-sliced modified atmosphere packaged Iberian dry-cured loin” LINK

“Relating Near-Infrared Light Path-Length Modifications to the Water Content of Scattering Media in Near-Infrared Spectroscopy: Toward a New Bouguer-Beer-Lambert Law” LINK

“Non-invasive identification of dyed textiles by using VIS-NIR FORS and hyperspectral imaging techniques” LINK

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




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

“Hyperspectral and Infrared Image Collaborative Classification Based on Morphology Feature Extraction” LINK

“Generic models for rapid detection of vanillin and melamine adulterated in infant formulas from diverse brands based on near-infrared hyperspectral imaging” LINK

“Rapid determination of fructooligosaccharide in solar-dried banana syrup by using near-infrared spectroscopy” LINK

“Sampling Optimization for Blend Monitoring of a Low Dose Formulation in a Tablet Press Feed Frame Using Spatially Resolved Near-Infrared Spectroscopy” LINK

“Data Fusion of UV-Vis and FTIR Spectra Combined with Principal Component Analysis for Distinguishing of Andrographis paniculata Extracts Based on Cultivation Ages and Solvent Extraction” LINK

“Evaluation of swelling properties and drug release from mechanochemical pre-gelatinized glutinous rice starch matrix tablets by near infrared spectroscopy” LINK

” Research Note: Non-destructive Detection of Super Grade Chick Embryos or Hatchlings using Near-infrared Spectroscopy” LINK

“Defining Eucalyptus urophylla with its hybrid and the rules of genetic recombination using near infrared spectroscopy” LINK

“Sensitivity of Near-Infrared Permanent Laser Scanning Intensity for Retrieving Soil Moisture on a Coastal Beach: Calibration Procedure Using In Situ Data” LINK

“Authentication of Antibiotics Using Portable Near-Infrared Spectroscopy and Multivariate Data Analysis” LINK

“Qualitative identification of waste textiles based on near-infrared spectroscopy and the back propagation artificial neural network” LINK

“Sampling Optimization for Blend Monitoring of a Low Dose Formulation in a Tablet Press Feed Frame Using Spatially Resolved Near-Infrared Spectroscopy.” LINK

“Development of a Novel Green Tea Quality Roadmap and the Complex Sensory-associated Characteristics exploration using Rapid Near-Infrared Spectroscopy …” LINK




Hyperspectral Imaging (HSI)

“A Scalable Approach for the Efficient Segmentation of Hyperspectral Images” LINK

“Hyperspectral image classification via principal component analysis, 2D spatial convolution, and support vector machines” LINK




Chemometrics and Machine Learning

“Comparison of methods to predict feed intake and residual feed intake using behavioral and metabolite data in addition to classical performance variables”LINK

“Insights into chemometric algorithms for quality attributes and hazards detection in foodstuffs using Raman/surface enhanced Raman spectroscopy” LINK

“A conjunction of <em>sn-</em>2 fatty acids and overall fatty acid composition combined with chemometric techniques increase the effectiveness of lard detection in fish feed” LINK




Equipment for Spectroscopy

“Physicochemical Analysis and Adulteration Detection in Malaysia Stingless Bee Honey Using a Handheld NearInfrared Spectrometer” LINK

“A Near-Infrared “Matchbox Size” Spectrometer to Detect and Quantify Malaria Parasitemia” LINK




Process Control and NIR Sensors

“A Hybrid NIR-Soft Sensor Method for Real Time In-Process Control During Continuous Direct Compression Manufacturing Operations” LINK

“Aging of polypropylene probed by near infrared spectroscopy” LINK




Environment NIR-Spectroscopy Application

“Satellite image processing based on percolation for physicochemical analysis of soil cover of industrial waste facilities” LINK




Agriculture NIR-Spectroscopy Usage

“progress update towards an international standard for push-broom hyper-spectral imagers” IEE LINK

“Hyperspectral imaging for the determination of the main unsaturated fatty acid distribution in shelled almonds analysed in bulk” LINK

“Nutrient Prediction for Tef (Eragrostis tef) Plant and Grain with HyperspectralData and Partial Least Squares Regression: Replicating Methods and Results across Environments” LINK

“Rapid and real-time detection of black tea fermentation quality by using an inexpensive data fusion system” LINK

“The application of spectroscopy techniques for diagnosis of malaria parasites and arboviruses and surveillance of mosquito vectors: A systematic review and critical appraisal of evidence” LINK

“Near infrared spectroscopy of plantation forest soil nutrients in Sabah, Malaysia, and the potential for microsite assessment” LINK




Food & Feed Industry NIR Usage

“Simultaneous assessment of nitrogen and water status in winter wheat using hyperspectral and thermal sensors” LINK

“Detection of Meat Adulteration Using Spectroscopy-Based Sensors” Foods LINK

“Assessment of Bulk Composition of Heterogeneous Food Matrices Using Raman Spectroscopy” LINK

“Composition and properties of bovine milk: A case study from dairy farms in Northern Sweden; Part II. Effect of monthly variation” LINK

“Characterization of the Triacylglycerol Fraction of Italian and Extra-European Hemp Seed Oil” Foods LINK

“Nondestructive Determination of Kiwifruit SSC using Visible/Near-Infrared Spectroscopy with Genetic Algorithm” LINK

“Hyperspectral assessment of leaf nitrogen accumulation for winter wheat using different regression modeling” | LINK

“Study of Spectral Response Characteristics of Oilseed Rape (Brassica napus) to Particulate Matters Based on Hyper-Spectral Technique” LINK




Other

“Analysing spectroscopy data using two-step group penalized partial least squares regression” LINK

“Influence of type of video contents and display resolution on physiological and psychological evaluation” LINK

“PVC based flexible nanocomposites with the incorporation of Polyaniline and Barium Hexa-Ferrite nanoparticles for the shielding against EMI, NIR, and thermal …” LINK

Exposing ears to near infrared light (NIR) could prevent noise-induced hearing loss, according to studies by and US scientists. Shining NIR into the ears of mice for 10 minutes prevented cell death, and hearing loss was reduced. EARA LINK





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Spectroscopy and Chemometrics News Weekly #18, 2021

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 17, 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

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





Near-Infrared Spectroscopy (NIRS)

“Near Infrared Spectroscopy (NIRS) as tool for classification into official commercial categories and shelf-life storage times of pre-sliced modified atmosphere packaged …” LINK

“Feature discovery in NIR spectroscopy based Rocha pear classification” LINK

“Mango maturity classification instead of maturity index estimation: A new approach towards handheld NIR spectroscopy” LINK

“Measurements of High Oleic Purity in Peanut Lots Using Rapid, Single Kernel Near‐Infrared Reflectance Spectroscopy” Peanuts NIRS LINK

“Combining VisNIR spectroscopy and advanced statistical analysis for estimation of soil chemical properties relevant for forest road construction” LINK

” Pseudo-Univariate Calibration Based on NIR Spectroscopy in the Determination of Anthocyanins and Antioxidant Activity in Grape Juices” LINK

” … influence in optical analysis of minimally processed and ready to eat Valerianella locusta L. by visible/near-infrared (vis/NIR) spectroscopy to monitor shelf life” LINK

“An Overview on the Use of Near Infrared Spectroscopy (NIRS) on Farms for the Management of Dairy Cows” Agriculture LINK




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

” Prediction of a-Lactalbumin and b-Lactoglobulin Composition of Aqueous Whey Solutions Using Fourier Transform Mid-Infrared Spectroscopy and Near …” LINK

“Reducing risk to perineal propeller flaps from adverse positional change: a novel application of near-infrared spectroscopy tissue monitoring technology” | LINK

“Predicting quality, texture and chemical content of yam (Dioscorea alata L.) tubers using near infrared spectroscopy” LINK

“Detection of Einkorn Flour Adulteration in Flour and Bread Samples using Computer-Based Image Analysis and Near-Infrared Spectroscopy” LINK

“Improving the accuracy of soil organic carbon content prediction based on visible and near-infrared spectroscopy and machine learning” | LINK

“Developing and testing a new quantitative near infrared spectroscopy online tracking measuring system for soil detection during automatic dishwashing” LINK

“Sampling Optimization for Blend Monitoring of a Low Dose Formulation in a Tablet Press Feed Frame Using Spatially Resolved Near-Infrared Spectroscopy” LINK

“Rapid and Cost-Effective Assessment of the Neutral and Acid Detergent Fiber Fractions of Chickpea (Cicer arietinum L.) by Combining Modified PLS and Visible with Near-Infrared Spectroscopy” Agronomy LINK

“Data Processing based on Near Infrared Spectroscopy” LINK

“Rapid Qualitative and Quantitative Analysis of Caffeine and Sodium Benzoate in Annaca by Infrared Spectroscopy” LINK

“Near-infrared spectroscopy applications for high-throughput phenotyping for cassava and yam: A review” | LINK

“Use of Near-Infrared-Mid-Infrared Dual-Wavelength Spectrometry to Obtain Two-Dimensional Difference Spectra of Sesame Oil as Inactive Drug Ingredient” LINK

“Applied Sciences, Vol. 11, Pages 3458: Flow Duration Curves from Surface Reflectance in the Near Infrared Band” LINK

“Rapid and Non-destructive measurement of moisture content of peanut (Arachis hypogaea L.) kernel using a near-infrared hyperspectral imaging technique” | LINK




Hyperspectral Imaging (HSI)

“Application analysis of shale gas core hyperspectral in weican-1 well” | LINK

“Research on Camouflage Recognition in Simulated Operational Environment Based on Hyperspectral Imaging Technology” LINK

“Forensic analysis of beverage stains using hyperspectral imaging” LINK

“Estimation of corn yield based on hyperspectral imagery and convolutional neural network” LINK

“Mapping multi-layered mangroves from multispectral, hyperspectral, and LiDAR data” LINK




Chemometrics and Machine Learning

“Comparison of near infrared spectroscopy and Raman spectroscopy for the identification and quantification through MCR-ALS and PLS of peanut oil adulterants” LINK

“Alkylamide Profiling of Pericarps Coupled with Chemometric Analysis to Distinguish Prickly Ash Pericarps” Foods LINK

“A fast and low-cost approach to quality control of alcohol-based hand sanitizer using portable near infrared spectrometer and chemometrics” LINK

“Hyperspectral imaging and chemometrics as a non-invasive tool to discriminate and analyse iodine value of pork fat” LINK

“Spectrometric prediction of wood basic density by comparison of different grain angles and variable selection methods” LINK

“Genetic robust kernel sample selection for chemometric data analysis” LINK

“Assessment of Regression Models for Predicting Rice Yield and Protein Content Using Unmanned Aerial Vehicle-Based Multispectral Imagery” RemoteSensing LINK

“Partial least squares and silver nanoparticles in spectrophotometric prediction of total hardness of water” LINK

“Discrimination of menstrual and peripheral blood traces using attenuated total reflection Fourier transform-infrared (ATR FT-IR) spectroscopy and chemometrics for forensic purposes” LINK




Optics for Spectroscopy

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

“Custom silicon technology for SPAD-arrays with red-enhanced sensitivity and low timing jitter” LINK




Facts

“Overwhelmed by Technostress? Sensitive Archetypes and Effects in Times of Forced Digitalization” IJERPH LINK




Research on Spectroscopy

“New Variation on Artificial Glass Imitating Tanzanite” LINK

“Decomposition of multicomponent fluorescence spectra by narrow peak method based on principal component analysis” LINK




Future topics in Spectroscopy

“Time Series Forecasting of Univariate Agrometeorological Data: A Comparative Performance Evaluation via One-Step and Multi-Step Ahead Forecasting Strategies” Sensors LINK




Environment NIR-Spectroscopy Application

“Mapping Potentially Acid Generating Material on Abandoned Mine Lands Using Remotely Piloted Aerial Systems” Minerals LINK

“Using a One-Dimensional Convolutional Neural Network on Visible and Near-Infrared Spectroscopy to Improve Soil Phosphorus Prediction in Madagascar” RemoteSensing LINK




Agriculture NIR-Spectroscopy Usage

“Foliar Application of Auxin or Cytokinin Can Confer Salinity Stress Tolerance in Vicia faba L.” Agronomy LINK

” DETECTION OF PROTEINS FROM PLANT LEAVES USING NEAR-INFRARED SPECTROSCOPY” LINK

“Quasi-collinear IR AOTF based on mercurous halide single crystals for spatio-spectral hyperspectral imaging” | LINK

“Discrimination of cracked soybean seeds by near-infrared spectroscopy and random forest variable selection” LINK

“Near infrared spectroscopy of Eucalyptus pellita for foliar nutrients and the potential for real-time monitoring of trees in fertiliser trial plots” LINK

“The Use of Multispectral Imaging and Single Seed and Bulk Near-Infrared Spectroscopy to Characterize Seed Covering Structures: Methods and Applications in Seed Testing and Research” Agriculture LINK

“Assessment of the Hyperspectral Data Analysis as a Tool to Diagnose Xylella fastidiosa in the Asymptomatic Leaves of Olive Plants” Plants LINK

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

“Changes in the Milk Market in the United States on the Background of the European Union and the World” LINK

“Evaluating the performance of machine learning methods and variable selection methods for predicting difficult-to-measure traits in Holstein dairy cattle using milk infrared spectral data” LINK

” PROXIMAL AND DRONE BASED HYPERSPECTRAL SENSING FOR CROP NITROGEN STATUS DETECTION IN HISTORIC FIELD TRIALS” LINK

“Quantifying hightemperature stress on soybean canopy photosynthesis: The unique role of suninduced chlorophyll fluorescence” LINK




Food & Feed Industry NIR Usage

“Screening of Twelve Pea (Pisum sativum L.) Cultivars and Their Isolates Focusing on the Protein Characterization, Functionality, and Sensory Profiles” Foods LINK

“Authenticity Assessment and Fraud Quantitation of Coffee Adulterated with Chicory, Barley, and Flours by Untargeted HPLC-UV-FLD Fingerprinting and Chemometrics” Foods LINK




Pharma Industry NIR Usage

“Developing a rapid assessment technique to determine grapevine canopy nitrogen status” LINK




Laboratory and NIR-Spectroscopy

“Predicting cow milk quality traits from routinely available milk spectra using statistical machine learning methods”LINK




Other

“초분광 이미지를 이용한 배나무 화상병에 대한 최적 분광 밴드 선정” LINK

“Genetic Architecture of Kernel Compositional Variation in a Maize Diversity Panel” | LINK

“Developmental differences in the hemodynamic response to changes in lyrics and melodies by 4-and 12-month-old infants” LINK

LINK

“Ionic Charge-Transfer Liquid Crystals Formed by Alternating Supramolecular Copolymerization of Liquid -Donors and TCNQ” | LINK

“Interval selection: A case‐study‐based approach” LINK

“A heat and moisture-exchanging mask impairs self-paced maximal running performance in a sub-zero environment” | LINK

“近红外光谱技术在坚果检测中的应用研究” LINK

Spectroscopy and Chemometrics News Weekly #11, 2021

NIR Calibration-Model Services

Custom NIR Equations for better accuracy and precision for QA QC Testing Analysis Lab PAT NIRS NIR ag food LINK

Improve Accuracy of fast Nondestructive NIR Measurements by Optimal Calibration | foodquality agtech Lab biotech LINK

Spectroscopy and Chemometrics News Weekly 10, 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 10, 2021 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 10, 2021 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK

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

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

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Near-Infrared Spectroscopy (NIRS)

“Fast and contactless assessment of intact mango fruit quality attributes using near infrared spectroscopy (NIRS)” LINK

“NON-INVASIVE IDENTIFICATION OF COMMERCIAL GREEN TEA BLENDS USING NIR SPECTROSCOPY AND SUPPORT VECTOR MACHINE” LINK

” Mango internal defect detection based on optimal wavelength selection method using NIR spectroscopy” LINK

“Application of Fourier Transform Near-Infrared (FT-NIR) spectroscopy for detection of adulteration in palm sugar” LINK

“Quick assessment of chicken spoilage based on hyperspectral NIR spectra combined with partial least squares regression” LINK

“PENDUGAAN KANDUNGAN GIZI AMPAS TEBU (Bagasse) MENGGUNAKAN NIRS (Near Infrared Reflectance Spectroscopy)” LINK

“… condition of leaves during black tea processing via the fusion of electronic eye (E-eye), colorimetric sensing array (CSA), and micro-near-infrared spectroscopy (NIRS)” LINK

” NIR spectroscopy of natural medicines supported by novel instrumentation and methods for data analysis and interpretation” LINK




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

“A method using near infrared hyperspectral imaging to highlight the internal quality of apple fruit slices” LINK

“Use of near-infrared spectroscopy on predicting wastewater constituents to facilitate the operation of a membrane bioreactor” LINK

“Textile Recognition and Sorting for Recycling at an Automated Line Using Near Infrared Spectroscopy” LINK

“Identification of tomatoes with early decay using visible and near infrared hyperspectral imaging and imagespectrum merging technique” LINK

“Mineral equilibrium in commercial curd and predictive ability of near-infrared spectroscopy” LINK

“Organic fertilizer from agricultural waste: determination of phosphorus content using near infrared reflectance” LINK

“Robust fraudulence detection of patchouli oil plant using near infrared spectroscopy” LINK

“Rapid quantification of epigoitrin in the extraction process of Radix Isatidis using near infrared spectroscopy” LINK




Hyperspectral Imaging (HSI)

“Nondestructive detection for egg freshness based on hyperspectral imaging technology combined with harris hawks optimization support vector regression” LINK




Chemometrics and Machine Learning

“Rapid screening of apple juice quality using ultraviolet, visible, and near infrared spectroscopy and chemometrics: A comparative study” LINK

“Portable Spectroscopy Calibration with Inexpensive and Simple Sampling Reference Alternatives for Dry Matter and Total Carotenoid Contents in Cassava Roots” LINK

“Gravity mass powder flow through conical hoppers–Part I: A mathematical model predicting the radial velocity profiles of free‐flowing granular systems as a function of …” LINK

“Simultaneous sex and species classification of silkworm pupae by” LINK

“Application of near infrared spectroscopy in chemometric modeling of tannin content and stiasny number of Pinus caribaea bark” LINK

“Monitoring UV-accelerated alteration processes of paintings by means of hyperspectral micro-FTIR imaging and chemometrics” LINK




Equipment for Spectroscopy

“Principle and optimum analysis of small near-infrared spectrometers based on digital micromirror device” LINK

We are excited to announce the release of the VIS-NIR version of our ultra compact PEBBLE spectrometer platform. The PEBBLE VIS-NIR is ideal for fluorescence and absorption spectroscopy. Read about our ultra compact PEBBLE VIS-NIR spectrometer here: LINK




Environment NIR-Spectroscopy Application

“Transfer learning strategy for plastic pollution detection in soil: Calibration transfer from high-throughput HSI system to NIR sensor” LINK

“UAS-Based Hyperspectral Environmental Monitoring of Acid Mine Drainage Affected Waters” Minerals LINK




Agriculture NIR-Spectroscopy Usage

” Comparison of UAV RGB imagery and hyperspectral remote-sensing data for monitoring winter-wheat growth” LINK

” Soil nutrient information extraction model based on transfer learning and near infrared spectroscopy” LINK

“Machine Learning-Based Prediction of Selected Parameters of Commercial Biomass Pellets Using Line Scan Near Infrared- Hyperspectral Image” LINK




Horticulture NIR-Spectroscopy Applications

” Nondestructive Assessment of Citrus Fruit Quality and Ripening by Visible–Near Infrared Reflectance Spectroscopy” LINK




Food & Feed Industry NIR Usage

“An Alternative Approach to Evaluate the Quality of Protein-Based Raw Materials for Dry Pet Food” LINK

“Predictive Ability of Four Small‐Scale Quality Tests for Dough Rheological Properties and Baking Quality in Hard Red Spring Wheat” LINK




Other

“Sequential Data Fusion Techniques for the Authentication of the P.G.I. Senise (Crusco) Bell Pepper” LINK





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Spectroscopy and Chemometrics News Weekly #4, 2021

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 3, 2021 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 3, 2021 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 3, 2021 | NIRS NIR Spettroscopia MachineLearning analisi chimica Spettrale Spettrometro Chem IoT Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem QualityControl LINK

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

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


Near-Infrared Spectroscopy (NIRS)

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

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

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

“PREDICTION OF BIOACTIVE COMPOUNDS IN BARLEY BY NEAR-INFRARED REFLECTANCE SPECTROSCOPY (NIRS)” LINK

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

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




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

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

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

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

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

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

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




Hyperspectral Imaging (HSI)

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

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

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




Chemometrics and Machine Learning

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

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

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

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

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

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




Equipment for Spectroscopy

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




Process Control and NIR Sensors

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




Environment NIR-Spectroscopy Application

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

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




Agriculture NIR-Spectroscopy Usage

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

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

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

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




Horticulture NIR-Spectroscopy Applications

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




Food & Feed Industry NIR Usage

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

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

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

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




Laboratory and NIR-Spectroscopy

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





Digitization in the field of NIR spectroscopy (smart sensors)

Digitalization is advancing, also in NIR spectroscopy, which enables trainable miniature smart sensors e.g. for analyses in the food&feed, chemical and pharmaceutical sectors.

The calibration is the core of a NIR spectroscopy sensor, it enables the numerous applications and should therefore not be the weakest link in the measurement chain.

The development of calibrations that turn NIR spectrometers into smart sensors is done manually by experts (NIR specialist, chemometrician, data scientist) with so-called chemometrics software.

This is very time-consuming (time to market) and the result is person-dependent and thus suboptimal, because each expert has his own preferred way of proceeding. In addition, the calibrations have to be maintained, as new data has been collected in the meantime, which can be used to extend and improve the calibrations.

This is where our automated service comes in, combining the knowledge and good practices of NIR spectroscopy and chemometrics collected in one software and using machine learning to generate optimal calibrations.

Based on this, we have developed a complete technology platform (Time to Market) that covers the entire process from sending NIR + Lab data, to NIR Calibration as a Service, from online purchase of calibrations, to NIR Predictor software that directly evaluates newly measured NIR data locally and generates result reports.

Besides the free desktop version with user interface, the NIR Predictor can also be integrated (OEM). This can be integrated in parallel as a complement to your current Predictor, allowing the user to choose how they want to calibrate. And give them the advantage in NIR feasibility studies and NIR spectrometer evaluations to quickly provide the customer with a solid and accurate calibration that will make their NIR system deliver better results.

Advantages for your NIR users (internal or external)
  • no initial costs (no chemometrics software license required),
  • calculable operating costs (fixed amount instead of time and hourly rate) (calibration development, calibration maintenance)
  • easy to use (no chemometrics and software training),
  • quicker to use (no calibration development work) and
  • better calibrations (precision, accuracy, robustness, …)


Our chargeable service is based on the calibration development and the annual calibration use. Calibration development and calibration use can also be carried out separately (manufacturer / user).

For you as a spectrometer manufacturer, this means that you can deliver your system pre-calibrated for certain applications without incurring software license costs. And without your application specialists having to provide additional calibration services.

The unique advantages of our calibration service together with the free NIR Predictor are:
  • no software license costs (chemometrics software, predictor software, OEM integration)
  • no chemometrics know-how necessary
  • no time needed to develop optimal NIR calibrations.


If interested in using/evaluating the service :

About CalibrationModel.com : Time and knowledge intensive creation and optimization of chemometric evaluation methods for spectrometers as a service to enable more accurate analysis and measurement results.



see also

Paradigm Change in NIR

Five Mistakes to avoid on Digitalization in NIR

NIR – Total cost of ownership (TCO)

OEM / White Label Software

White Paper



Spectroscopy and Chemometrics News Weekly #41, 2020

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 40, 2020 | NIRS NIR Spectroscopy MachineLearning Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software IoT Sensors QA QC Testing Quality LINK

NIR-Spectroscopy and Chemometrics News Weekly 40, 2020 Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 40, 2020 | NIRS NIR Spektroskopie MachineLearning Spektrometer IoT Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse LINK

Spettroscopia e Chemiometria Weekly News 40, 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)

“Comparison of four mobile, non‐invasive diagnostic techniques for differentiating glass types in historical leaded windows: MA‐XRF, UV–Vis–NIR, Raman …” LINK

“NIR associated to PLS and SVM for fast and non-destructive determination of C, N, P, and K contents in poultry litter” LINK

“Feasibility of FT-NIR spectroscopy and Vis/NIR hyperspectral imaging for sorting unsound chestnuts” LINK

“Estimating purple-soil moisture content using Vis-NIR spectroscopy” | LINK




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

“Classification approaches for sorting maize (Zea mays subsp. mays) haploids using single‐kernel near‐infrared spectroscopy” LINK

“Near Infrared and Aquaphotomic analysis of water absorption in lactate containing media” LINK

“Classification of Imbalanced Near-infrared Spectroscopy Data” LINK

“Meat freshness revealed by visible to near-infrared spectroscopy and principal component analysis” LINK

“Measurement of the diffusion coefficient and hydrogen bonds of water in a dry-protective solution by microscopic near-infrared spectroscopy” LINK

“Authentication of Antibiotics Using Portable Near-Infrared Spectroscopy and Multivariate Data Analysis” LINK

“Infrared spectroscopy approaches support soil organic carbon estimations to evaluate land degradation” LINK

“Assessment of some wood properties by near infrared spectroscopy” LINK

“Impact of spectroscopic information on total column water vapor retrieval in the near-infrared spectral region” LINK

“Prediction of intramuscular fat in lamb by visible and near-infrared spectroscopy in an abattoir environment” LINK




Raman Spectroscopy

“Principal Component Regression for Forensic Age Determination Using the Raman Spectra of Teeth” LINK




Hyperspectral Imaging (HSI)

“Rapid and nondestructive evaluation of hygroscopic behavior changes of thermally modified softwood and hardwood samples using near-infrared hyperspectral imaging (NIR-HSI)” LINK

“Differentiation of Environmental Bacteria Using Hyperspectral Imaging Technology And Multivariate Analysis” LINK




Chemometrics and Machine Learning

“Comprehensive chemometric classification of snack products based on their near infrared spectra” LINK

“Adulteration detection of corn oil, rapeseed oil and sunflower oil in camellia oil by in situ diffuse reflectance near-infrared spectroscopy and chemometrics” LINK

“Near-Infrared Spectroscopy Coupled Chemometric Algorithms for Rapid Origin Identification and Lipid Content Detection of Pinus Koraiensis Seeds” Sensors LINK

“Application of Generative Adversarial Network for the Prediction of Gasoline Properties” LINK

“Near Infrared Reflectance Spectroscopy Coupled to Chemometrics as a Cost-Effective, Rapid and Non-Destructive Tool for Fish Fraud Control: Monitoring Source …” LINK

“Using chemometrics to characterise and unravel the near infra-red spectral changes induced in aubergine fruit by chilling injury as influenced by storage time and …” LINK




Equipment for Spectroscopy

“Water as a probe to understand the traditional Chinese medicine extraction process with near infrared spectroscopy: a case of Danshen (Salvia miltiorrhiza Bge) …” LINK




Process Control and NIR Sensors

“Sample Mass Estimate for the Use of Near-Infrared and Raman Spectroscopy to Monitor Content Uniformity in a Tablet Press Feed Frame of a Drug Product Continuous Manufacturing Process” LINK




Environment NIR-Spectroscopy Application

“ESTIMATION OF SOIL HEAVY METAL COMBINING FRACTIONAL ORDER DERIVATIVE” LINK

“Metabolomics approaches for analysing effects of geographic and environmental factors on the variation of root essential oils of Ferula assa-foetida L.” LINK




Agriculture NIR-Spectroscopy Usage

“Principles and Applications of Vibrational Spectroscopic Imaging in Plant Science: A Review.” LINK




Food & Feed Industry NIR Usage

“Multi-block classification of chocolate and cocoa samples into sensory poles” LINK




Pharma Industry NIR Usage

“Rapid quantification of active pharmaceutical ingredient for sugar-free Yangwei granules in commercial production using FT-NIR spectroscopy based on machine …” LINK




Laboratory and NIR-Spectroscopy

“Resin and volatile content of melamine-impregnated paper assessed by near infrared spectroscopy, a simulation of the industrial process using a laboratory-scale …” | LINK




Other

“Development of an automatic sorting robot for construction and demolition waste” LINK

“SEASONAL SPECTRAL SEPARABILITY OF SELECTED GRASSES: CASE STUDY FROM THE KRKONOŠE MTS. TUNDRA ECOSYSTEM” LINK

“Polymer types ingested by northern fulmars (Fulmarus glacialis) and southern hemisphere relatives.” LINK

“High-sensitive spectroscopy for remote sensing of concrete structures” LINK





Spectroscopy and Chemometrics News Weekly #40, 2020

NIR Calibration-Model Services

Spectroscopy and Chemometrics News Weekly 39, 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)

“Development of a Near Infrared Reflectance Spectroscopy (NIRS) Platform for Rapid Wheat Quality Analysis” LINK

Near infrared spectroscopy (NIRS), however, is relatively cheap (once you have the machine), and non-destructive. In this article, we demonstrate that adequate calibrations can be obtained for total terpene content and some specific terpenoids for pines, spruces and thuja LINK

“Special Issue on Brain Machine/Computer Interface and its Application” fNIRS LINK

“Performance of near-infrared (NIR) spectroscopy in pork shoulder as a predictor for pork belly softness” LINK

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

“Single-Kernel FT-NIR Spectroscopy for Detecting Supersweet Corn (Zea mays L. Saccharata Sturt) Seed Viability with Multivariate Data Analysis” LINK

“Untargeted classification for paprika powder authentication using visible–Near infrared spectroscopy (VIS-NIRS)” LINK

“Monitoring the composition, authenticity and quality dynamics of commercially available Nigerian fat-filled milk powders under inclement conditions using NIRS, chemometrics, packaging and …” LINK

“Predicting total petroleum hydrocarbons in field soils with Vis–NIR models developed on laboratory‐constructed samples” LINK

“Modeling mass loss of biomass by NIRspectrometry during the torrefaction process” LINK




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

“Rapid determination of the chemical compositions of peanut seed (Arachis hypogaea.) using portable Near-Infrared Spectroscopy” LINK

“Simultaneous detection of trace adulterants in food based on multi-molecular infrared (MM-IR) spectroscopy” LINK

“Monitoring the quality of ethanol-based hand sanitizers by low-cost near-infrared spectroscopy” LINK

“Prediction of neutral detergent fiber content in corn stover using near-infrared spectroscopy technique” LINK

“Applied Sciences, Vol. 10, Pages 5801: Potential Use of Near-Infrared Spectroscopy to Predict Fatty Acid Profile of Meat from Different European Autochthonous Pig Breeds” LINK

“Rapid and non-destructive seed viability prediction using near-infrared hyperspectral imaging coupled with a deep learning approach” LINK

“Multivariate classification for the direct determination of cup profile in coffee blends via handheld near-infrared spectroscopy” LINK

“QUANTITATIVE CHARACTERIZATION OF SUSTAINED RELEASE TABLETS WITH DICLOFENAC SODIUM BY MEANS OF NEAR-INFRARED SPECTROSCOPY AND …” LINK




Raman Spectroscopy

“Raman spectroscopy and machine-learning for edible oils evaluation” LINK




Hyperspectral Imaging (HSI)

“Application of hyperspectral imaging for detecting and visualizing leaf lard adulteration in minced pork” LINK

“Detection of Shape Characteristics of Kiwifruit Based on Hyperspectral Imaging Technology” LINK




Chemometrics and Machine Learning

“A rapid food chain approach for authenticity screening: the development, validation and transferability of a chemometric model using two handheld near infrared spectroscopy …” LINK




Equipment for Spectroscopy

“Principles and applications of miniaturized nearinfrared (NIR) spectrometers” LINK

“A comparison of different optical instruments and machine learning techniques to identify sprouting activity in potatoes during storage” | LINK




Environment NIR-Spectroscopy Application

“Water-based measured-value fuzzification improves the estimation accuracy of soil organic matter by visible and near-infrared spectroscopy.” LINK




Agriculture NIR-Spectroscopy Usage

“In situ effective snow grain size mapping using a compact hyperspectral imager” LINK

“Estimation of soil nitrogen in agricultural regions by VNIR reflectance spectroscopy” 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

“Quantitative Analysis of Perennial Buckwheat Leaves Protein and GABA Using Near Infrared Spectroscopy” LINK




Laboratory and NIR-Spectroscopy

“Near-infrared laboratory measurements of feldspathic rocks as a reference for hyperspectral Martian remote sensing data interpretation.” LINK




Other

“Determinación de la calidad de carne bovina y la aceptación por parte del consumidor mediante el uso de pruebas con base en infrarrojo cercano” LINK

“Validación de un algoritmo de procesamiento de imágenes Red Green Blue (RGB), para la estimación de proteína cruda en gramíneas vs la tecnología de …” LINK

“IonQ claims it has built the most powerful quantum computer yet” QuantumComputing LINK

“D-Wave’s 5,000-qubit quantum computing platform handles 1 million variables” LINK

“The Sample, the Spectra and the Maths-The Critical Pillars in the Development of Robust and Sound Applications of Vibrational Spectroscopy.” LINK





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


Do you have a NIR spectrometer in your Lab?

How many other analytics you do in the Lab could be done faster and cheaper with NIR?

Is this possible and precise enough?

Try, we have the solution for you!
You have the NIR, scan the samples, you have the lab values and the spectra, we calibrate for you!

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

We do the NIR feasibility study with data for you. Fixed prices

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

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

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

How do you think?

Start Calibrate


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

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