Spectroscopy and Chemometrics News Weekly #10, 2020

CalibrationModel.com

Develop customized NIR applications and freeing up hours of spectroscopy analysts time LINK

Spectroscopy and Chemometrics News Weekly 9, 2020 | NIRS NIR Spectroscopy MachineLearning Spectrometer Analytical Analysis Lab Labs Laboratories Laboratory Software IoT Sensors materialsensing QA QC Quality foodtechnologies LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 9, 2020 | NIRS NIR Spektroskopie MachineLearning AI FoodScience Spektrometer IoT Sensor Nahinfrarot Analytik foodtech Analysentechnik Analysemethode Nahinfrarotspektroskopie FutureLab LINK

Spettroscopia e Chemiometria Weekly News 9, 2020 | NIRS NIR Spettroscopia MachineLearning analisi Spettrale Spettrometro Chem IoT Sensore analitica Lab Laboratorio Labtechnician analisi prova qualità QualityControl meatindustry LINK




Near Infrared

“Differentiation of Muscle Abnormalities in Turkey Breast Meat in Palestinian Market by Using VIS-NIR Spectroscopy” LINK

“On-line prediction of hazardous fungal contamination in stored maize by integrating Vis/NIR spectroscopy and computer vision.” LINK

“Prediction of starch reserves in intact and ground grapevine cane wood tissues using near infrared reflectance spectroscopy (NIRS)” LINK

“Nitrate (NO3-) prediction in soil analysis using near-infrared (NIR) spectroscopy” LINK

“Can Near Infrared Spectroscopy (NIRS) Quantify The Quality of Fishmeal Circulating in Jember, Indonesia?” LINK

“Nondestructive VIS/NIR spectroscopy estimation of intravitelline vitamin E and cholesterol concentration in hen shell eggs” LINK

“NIR spectroscopy-multivariate analysis for rapid authentication, detection and quantification of common plant adulterants in saffron (Crocus sativus L.) stigmas” LINK

“Rapid discrimination of coal geographical origin via near-infrared spectroscopy combined with machine learning algorithms” LINK

“Applied Sciences, Vol. 10, Pages 616: The Brewing Industry and the Opportunities for Real-Time Quality Analysis Using Infrared Spectroscopy” LINK

“A Global Model for the Determination of Prohibited Addition in Pesticide Formulations by Near Infrared Spectroscopy” LINK

” Visible and near-infrared spectroscopy in Poland: from the beginning to the Polish Soil Spectral Library” LINK

“Visible and Near-Infrared Spectroscopic Discriminant Analysis Applied to Brand Identification of Wine” LINK

“Interaction between tau and water during the induced aggregation revealed by near-infrared spectroscopy” LINK




Raman

Using Raman Spectroscopy to Evaluate Packaging for Frozen Hamburgers – – LINK




Hyperspectral

“Hyperspectral imaging for Ink Identification in Handwritten Documents” LINK

“Effective hyperspectral band selection and multispectral sensing based data reduction and applications in food analysis” LINK

“Foods, Vol. 9, Pages 94: Rapid Screen of the Color and Water Content of Fresh-Cut Potato Tuber Slices Using Hyperspectral Imaging Coupled with Multivariate Analysis” LINK

“Detection of Microplastics Using Machine Learning” hyperspectral LINK

“Non-destructive determination of volatile oil and moisture content and discrimination of geographical origins of Zanthoxylum bungeanum Maxim. by hyperspectral …” LINK

“The hype in spectral imaging” Hyperspectral HSI LINK

“Multi-sensor integration approach based on hyperspectral imaging and electronic nose for quantitation of fat and peroxide value of pork meat” LINK




Chemometrics

“Investigating aquaphotomics for temperature-independent prediction of soluble solids content of pure apple juice” LINK

“Accuracy of Estimating Soil Properties with Mid‐Infrared Spectroscopy: Implications of Different Chemometric Approaches and Software Packages Related to Calibration Sample Size” LINK

“A correlation-analysis-based wavelength selection method for calibration transfer” LINK

“Vibrational spectroscopy and chemometrics tools for authenticity and improvement the safety control in goat milk” LINK

“Prediction and Analysis of Bamboo heating value Near Infrared Spectroscopy Based on Competitive Adaptive Weighted Sampling Algorithm” LINK




Environment

“Influence of two‐phase behavior of ethylene ionomers on diffusion of water” LINK




Agriculture

“Detection of Diseases on Wheat Crops by Hyperspectral Data” LINK

“Comparative data on effects of alkaline pretreatments and enzymatic hydrolysis on bioemulsifier production from sugarcane straw by Cutaneotrichosporon mucoides.” LINK

“Prediction of soil macronutrient (nitrate and phosphorus) using near-infrared (NIR) spectroscopy and machine learning” LINK

“最小二乘支持向量机的核桃露饮品中脂肪成分的定量分析” “Determination of Fat in Walnut Beverage Based on Least Squares Support Vector Machine” LINK

“Scaling up of NIRS facility in Mali for analysis of biomass quality for GLDC crops” LINK

“Low cost hyper-spectral imaging system using linear variable bandpass filter for agriculture applications” LINK




Other

“Avaliação estatística das variáveis relacionadas a qualidade de farelo de soja para frangos de corte” LINK

“Diets selected and growth of steers grazing buffel grass (Cenchus ciliarus cv Gayndah)-Centro (Centrosema brasilianum cv Oolloo) pastures in a seasonally dry …” LINK

“Identification of Flax Oil by Linear Multivariate Spectral Analys” LINK

“Spectroscopic Investigations of Solutions of Lithium bis(fluorosulfonyl)imide (LiFSI) in Valeronitrile” LINK

“Quantitative analysis of the interaction of ammonia with 1-(2-hydroxyethyl)-3-methylimidazolium tetrafluoroborate ionic liquid. Understanding the volumetric and …” LINK





NIR Calibration Service explained

Our Service is different

  • We build the optimal quantitative prediction models for your NIR analytical needs (No need for mathematical/statistical model building software usage at your site).
  • The NIR-Predictor software and the calibration models are at your site. No internet connection needed to our service. You can do unlimited predictions, that allows fast measurement cycles with no extra cost (Not payed per prediction).
  • You own your data and the calibrations. You can have access to the detailed Calibration Report with all the settings and statistics (No Black-Box Models).

Get NIR Calibrations

Get NIR Calibrations - Workflow
Your 4 steps to the applicable NIR calibration:
  1. Download free NIR-Predictor here
  2. Combine NIR-Spectra with Lab-Reference values, see Video for 2. and 3. (manual)
  3. Create a Calibration Request and sent it to info@CalibrationModel.com (CM)
  4. After processing you will get a link to the Web Shop to download the calibrations.



Use NIR Calibrations

Use NIR Calibrations Workflow
see more Videos


In other words

Calibration Model simplifies the process of training machine learning models for NIRS data while providing an opportunity to trying different algorithms and applied near-infrared spectroscopy (NIRS) knowledge. It’s more than an AutoML platform, it’s a full service where you can download the optimal model and its describing Calibration Report that provide insights into the data preparation, feature engineering, model training, and hyperparameter tuning.

Start Calibrate

Start Calibrate – NIR Quick Guide

Quick Start NIR Workflow: step by step

1. Check if your NIR-Device Data Format is directly supported (anyway you can convert to JCAMP) : NIR-Predictor supported Spectral Data File Formats

2. Download the free NIR-Predictor Software that contains demo data so you can play with it to see if it is the way you want analyse your NIR spectra (no registration needed) : NIR-Predictor Download

3. With your “NIR device” measurement software:

  • measure samples with NIR, that gets you spectra files,
  • label them with a proper sample name, so you know which is which,
  • and determine quantitative reference values by Laboratory reference method.
  • at least 60 samples with different contents is needed for a minimal calibration.
  • NIR-Predictor helps to create a template file (.csv) to enter the Lab values.

4. Creating your own Calibrations with NIR-Predictor to combine your NIR and Lab data for a calibration request : watch Video read Manual



Videos


Spectroscopy and Chemometrics News Weekly #37, 2019

CalibrationModel.com

The new Version V2.4 of the free NIR-Predictor supports multiple native file formats of miniature, mobile and desktop spectrometers get your spectra analyzed as easy as Drag’n’Drop. LINK

Spectroscopy and Chemometrics News Weekly 36, 2019 | NIRS NIR Spectroscopy Chemometrics Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software Sensors QA QC Testing Quality Checking LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 36, 2019 | NIRS NIR Spektroskopie Spektrometer Sensor Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Laboranalyse Qualitätslabor LINK

Spettroscopia e Chemiometria Weekly News 36, 2019 | NIRS NIR Spettroscopia Chemiometria analisi chimica Spettrale Spettrometro Chem Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem predictionmodel LINK




Chemometrics

“Identification of Passion Fruit Oil Adulteration by Chemometric Analysis of FTIR Spectra” LINK

“Investigating the use of visible and near infrared spectroscopy to predict sensory and texture attributes of beef M.longissimus thoracis et lumborum.” LINK

“Optimized prediction of sugar content in ‘Snow’ pear using near-infrared diffuse reflectance spectroscopy combined with chemometrics” LINK

“FT-NIR spectroscopy and multivariate classification strategies for the postharvest quality of green-fleshed kiwifruit varieties” FTNIR LINK

“An Approach to Rapid Determination of Tween-80 for the Quality Control of Traditional Chinese Medicine Injection by Partial Least Squares Regression in Near-Infrared Spectral Modeling” LINK

“Assessing macro-element content in vine leaves and grape berries of vitis vinifera by using near-infrared spectroscopy and chemometrics” LINK

“Investigating the use of visible and near infrared spectroscopy to predict sensory and texture attributes of beef M. longissimus thoracis et lumborum” LINK

“Rapid classification of commercial Cheddar cheeses from different brands using PLSDA, LDA and SPA-LDA models built by hyperspectral data” LINK




Near Infrared

“A Comparison of Sparse Partial Least Squares and Elastic Net in Wavelength Selection on NIR Spectroscopy Data.” LINK

“Reliability of NIRS portable device for measuring intercostal muscles oxygenation during exercise” LINK

“Ability of near-infrared spectroscopy for non-destructive detection of internal insect infestation in fruits: Meta-analysis of spectral ranges and optical measurement modes.” LINK

“Analysis of the Acid Detergent Fibre Content in Turnip Greens and Turnip Tops (Brassica rapa L. Subsp. rapa) by Means of Near-Infrared Reflectance.” LINK

“Lipid-Core Plaque Assessed by Near-Infrared Spectroscopy and Procedure Related Microvascular Injury.” LINK

“Analysis of the Acid Detergent Fibre Content in Turnip Greens and Turnip Tops (Brassica rapa L. Subsp. rapa) by Means of Near-Infrared Reflectance” Foods LINK

“Online monitoring of multiple component parameters during ethanol fermentation by near-infrared spectroscopy.” LINK




Hyperspectral

“Identifying Freshness of Spinach Leaves Stored at Different Temperatures Using Hyperspectral Imaging.” LINK

“Identifying Freshness of Spinach Leaves Stored at Different Temperatures Using Hyperspectral Imaging” Foods LINK




Equipment

“Investigations into the use of handheld near-infrared spectrometer and novel semi-automated data analysis for the determination of protein content in different cultivars of Panicum miliaceumL.” LINK




Agriculture

“Use of near-infrared spectroscopy for the rapid evaluation of soybean [Glycine max (L.) Merri.] water soluble protein content.” LINK




Food & Feed

“Rapid visible-near infrared (Vis-NIR) spectroscopic detection and quantification of unripe banana flour adulteration with wheat flour” LINK





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Spectroscopy and Chemometrics News Weekly #28, 2019

CalibrationModel.com

Why NIR vendors should use ready-to-use dedicated NIR modeling software solution that works already. LINK

Spectroscopy and Chemometrics News Weekly 27, 2019 | NIRS NIR Spectroscopy Chemometrics Spectrometer Spectrometric Analytical Chemistry Chemical Analysis Lab Labs Laboratories Laboratory Software Sensors QA QC Testing Quality Checking LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 27, 2019 | NIRS NIR Spektroskopie Chemometrie Spektrometer Messtechnik Nahinfrarot Chemie Analytik Analysengeräte Analysentechnik Analysemethode Nahinfrarotspektroskopie Labor Analyse LINK

Spettroscopia e Chemiometria Weekly News 27, 2019 | NIRS NIR Spettroscopia Chemiometria analisi chimica Spettrale Spettrometro Chem Sensore Attrezzatura analitica Laboratorio analisi prova qualità Analysesystem prediction models LINK

This week’s NIR news Weekly is sponsored by YourCompanyNameHere – BestNIRinstruments. Check out their product page … link

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




Chemometrics

“Prediction of chemical content in patchouli oil (Pogostemon cablin Benth) by portable NIR spectroscopy” LINK

“Carbohydrate Analysis by NIRS-Chemometrics” LINK

“Chemosensors, Vol. 7, Pages 29: The Electronic Nose Coupled with Chemometric Tools for Discriminating the Quality of Black Tea Samples InSitu” LINK

fruit sensor calibration for monitoring fruit development continuously in the orchard see poster at ecpa2019 LINK

New Journal of Spectral Imaging–JSI Paper: Adaptive hierarchical clustering for hyperspectral image classification: Umbrella Clustering | Remotesensing LINK

“Prediction of Dissolution of Sustained Release Coated Ciprofloxacin Beads Using Near-infrared Spectroscopy and Process Parameters: a Data Fusion Approach” LINK




Near Infrared

“The effect of particle aspect ratio on spatially and angularly resolved vis-NIR spectroscopy of suspensions” LINK

nIRCat, a near-infrared (1000-1300 nm) probe to image dopamine in the brain LINK

“交通渋滞場面での怒りの接近動機づけ (攻撃性) における加齢の影響: 近赤外線分光法 (NIRS)・心拍出量・唾液中コルチゾールを用いた検討 (ヒューマンコミュニケーション基礎)” LINK

“Desarrollar un modelo de predicción mediante Espectroscopia en Infrarrojo Cercano (NIRS) para la determinación de proteína cruda en subproductos de arroz (Oriza sativa)” LINK

Detection of intracranial hematomas in the emergency department using near infrared spectroscopy LINK

Coating excipients How to Measure Coating Thickness of Tablets: Method Comparison of Optical Coherence Tomography, Near-infrared Spectroscopy and Weight-, Height- and Diameter Gain LINK

“NIRS identification of black textiles: Improvements for waste textiles sorting” LINK

“Near-infrared spectroscopy for determining the oxidation stability of diesel, biodiesel and their mixtures” LINK

“Influence of surface roughness and surface moisture of plastics on sensor-based sorting in the near infrared range.” LINK

“Present and future of portable/handheld near-infrared spectroscopy in chicken meat industry” LINK




Hyperspectral

“Remote Sensing, Vol. 11, Pages 1622: A Lightweight Hyperspectral Image Anomaly Detector for Real-Time Mission” LINK




Spectral Imaging

“Multispectral Imaging for Detection of Adulterants in Turmeric Powder” LINK




Facts

It’s hype nowadays to play with all the fancy shiny new open source releases, but how long will a company let their technicians play with it? LINK




Equipment

“Investigations into the use of handheld near-infrared spectrometer and novel semi-automated data analysis for the determination of protein content in different cultivars of Panicum miliaceum L.” LINK

“Extension of the Measurable Wavelength Range for a Near-Infrared Spectrometer Using a Plasmonic Au Grating on a Si Substrate” LINK




Process Control

“Integrated Robotic Mini Bioreactor Platform for Automated, Parallel Microbial Cultivation With Online Data Handling and Process Control” LINK




Agriculture

“Nutrients, Vol. 11, Pages 1476: Nutritional Properties and Consumers Acceptance of Provitamin A-Biofortified Amahewu Combined with Bambara (Vigna Subterranea) Flour” LINK

“Rapid detection of carbon-nitrogen ratio for anaerobic fermentation feedstocks using near-infrared spectroscopy combined with BiPLS and GSA” LINK




Forestry

“Soil C stocks in the sylvopastoral zone of Senegal as influences by trees” LINK




Medicinal

“Current methods for the assessment of skin microcirculation: Part 1” LINK




Other

“Kayseri Ekolojik Kosullarinda Farkli Ekim Zamanlarinin Nohut (Cicer arietinum L.) Bitkisinde verim, verim unsurlari ve kalite üzerine etkileri” LINK

“Seed composition of different Camelina sativa and Crambe abyssinica cultivars” LINK





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


CalibrationModel.com ia a perfect match for
    – NIR Vendors    , selling NIR            , with limited capacity for NIR method development
    – Labs                , using NIR            , with limited capacity for NIR method development
    – small Labs        , starting with NIR , with no or less Chemometric knowledge


The Triple to success :
faster better analytics
    LAB Reference Analytics + NIR Spectroscopy + ChemoMetrics
    LAB + NIR +
CM
    => use CM as a Service : CalibrationModel


NIR Method Development : Before / After
    Before
    – The
need of a chemometric software ($$)
    – The
need of expert training courses (time,$$)
    – The
need of manual expert work (time,$$$)
    with
CalibrationModel
    – The
freedom without a chemometric software
    – The
freedom without being an expert
    – The
freedom of using a Service ($)
    =>
work smart, not hard


Workflow:
    Cloud Service
        DATA ->
CalibrationModel -> CALIB
                    fix cost, pay per CALIB development and usage

    Local Usage (no internet connection)
        DATA -> CALIB +
Predictor -> RESULT
                                included, no extra cost

    DATA = exported
Spectra and (Lab-)reference values as JCAMP-DX format
    CALIB = single quantitative property


Sending DATA
    DATA is sent by email, 2-3 days later, receive email with link to
      WebShop to purchase CALIB with PayPal/CreditCard
    DATA is
deleted after processing (Terms of Service TOS)
    optional: JCAMP
Anonymizer (removes sensitive information) before sending DATA


As Middleman you can
hide/cover the Service
    Customer <————————> CalibrationModel
                            or
    Customer <–>
Middleman <–> CalibrationModel
                        NIR Company
                        NIR Sales, Consultancy


Riskless Predictor OEM integration (in NIR-Vendors Instrument Software)
    Predictor is included at
no extra cost (for software licenses and development kit (SDK))
    Predictor as a
hidden second engine (second Heart)
    Windows .NET, easy programming interface (API)


Ownership
    
DATA owner -> CALIB owner ==> use as your Pre-CALIB
    CALIB is licensed to owner and so copy protected
    The owner can Re-License a CALIB to others
    owner can
re-sell CALIBs in its own WebShop with own prices


Re-Calibration
    DATA + DATA -> CALIB    same easy workflow as    DATA -> CALIB
    optimize from scratch, benefit from complete optimization possibilities
    
learn more
NIR-Predictor Software

NIR-Predictor

New: NIR-Predictor V2.4 with new features

The new Version of the free NIR-Predictor
supports multiple native file formats
of miniature, mobile and desktop spectrometers
get your spectra analyced as easy as Drag’n’Drop.

  • NIR-Predictor is an easy to use NIR software for all NIR devices
    to produce quantitative results out of NIR data.

  • CalibrationModel Service provides development of
    customized calibrations out of NIR and Lab data.

  • It allows to use NIR with your own customized
    models without the need of Chemometric Software!

  • We do the Machine Leraning for your NIR-Spectrometer
    and with the free NIR-Predictor you are
    able to analyze new measured samples.

  • For NIR-Vendors we also offer the
    Software Development Kit (SDK) for OEM Predictor use
    via the Application Programming Interface (API).
    Think of a sencod predictor engine,
    as a second heart in your system.



Download

Key Features of NIR-Predictor

  • Super flexible prediction with automatic file format detection
  • Support for many mobile and desktop NIR Spectrometers file format
  • Application concept allows to group multiple Calibrations together for an Application
  • Prediction Report shows Histogram Charts of the tabulated prediction results
  • Sample based Properties File Creator for combining NIR and Lab reference data
  • Checked creation of a single file Calibration Request

Super flexible prediction

Loads multiple files at once in

  • different file-formats and …
  • different wave-ranges and wave-resolutions and …
  • predicts each spectrum with all compatible calibrations and …
  • merges the results in a report and …
  • saves the report as HTML.

It allows you to

  • comparing measurements
  • compare different calibrations
  • compare different spectrometers,
    carry out your own round-robin amongst the vendors’ instruments.
  • compare different spectra file formats

With no configuration and no special menu command,
just drag & drop your data files.

Videos


Properties File Creator

A tool for the NIR-User to create the property file easily. It helps to create a CSV file from the measured spectra files with sample names and properties to edit in Spreadsheet/EXCEL software. Lets you enter Lab-Reference-Values in a sample-based manner, corresponding to your sample spectra for calibration. It contains clever automatic analysis mechanisms of inconsistencies in your raw-data to increase the data quality for calibration. Provides detailed analyzer information for manual data cleanup when needed.

It’s time saving and less error prone because you DON’T need to open each spectrum file separately in an editor and copy the spectral values into a table grid beside the Lab-values.

Properties File Creator saves you from:

  • manually error prone and boring tasks
  • importing multiple data files and combining it’s content manually into a single data file to append the lab reference values (aka properties)
  • programming and writing scripts to transform the data into the shape needed
  • no trouble with data handling of
    • Wavelength / Wavenumber information (x-axis)
    • Absorbance / Reflectance labeling (y-axis)
    • checking compatibility of the raw data before merging
    • Averaging Spectral Intensities of a Sample
    • coping, flipping and transposing rows and colums to get the X-Block and Y-Block data sets ready for calibration modeling
    • limited and error prone table grid functionality

Because it’s all automatic and you can check the results and get the analysis information!

Properties File Creator provides you – a individual template based on your raw-data for combining NIR and Lab-values – analysis and checks for better data quality for calibration

Top 8 Reasons why you should use
Automated NIR Calibration Service

  • No subjective model selection
  • No variation in results and interpretation
  • No overfitting model
  • Better accuracy
  • Better precision
  • Time saving!
  • No software cost (no need for Chemometric software and training)
  • One free prediction software for all your NIR systems

Reduce Total Cost of Ownership (TCO) of your NIR

To be ahead of competitors
  • by not owning a chemometric software
  • by not struggling days with these complicated software
  • by not deep dive into chemometrics theory
It takes significant know-how and continous investment to develop calibrations
  • You need to have the relevant skill sets in your organization.
  • That means salaries (the biggest expense in most organizations)
To get most out of it, start now!
  • use the free NIR-Predictor together with your NIR-Instrument software
  • as an NIR-Vendor, integrate the free NIR-Predictor OEM into your NIR-Instrument software
  • don’t delay time-to-market
Read more about NIR Total cost of ownership (TCO)

Download


About the included Demo-Spectra and Demo-Calibrations

The demo calibrations for the spectrometers from

  • Si-Ware Systems
  • Spectral Engines
  • Texas Instruments
  • VIAVI

are built with the raw data, thankfully provided from Prof. Heinz W Siesler, from this publication

“Hand-held near-infrared spectrometers:
State-of-the-art instrumentation and practical applications”
Hui Yan, Heinz W Siesler
First Published August 20, 2018 Research Article
https://doi.org/10.1177/0960336018796391

The demo calibrations for the FOSS are built with the

ANSIG Kaji Competition 2014 shootout data
http://www.anisg.com.au/the-kaji-competition


References

Quickstart: NIR-Predictor – Manual

Features and Version History: NIR-Predictor – Release Notes History

Supported NIR Spectra Formats: NIR-Predictor supported Spectral Data File Formats

Frequently Asked Questions: NIR-Predictor – FAQ

WebShop : CalibrationModel WebShop