Automatic Development of NIR-Spectroscopic Chemometric Models as a Service

For all NIR Spectrometers.
You don’t need a Chemometric Software.

Starting at €393.-
per Chemometric Model
See detailed Price List

Start Calibrate


It Enables

  • Quantitative Analysis of Concentrations and Constituents Using NIR Spectroscopy (NIRS is fast, harmless, non-destructive and it’s miniaturized)
  • Chemometric Analysis for NIR-Spectroscopy Made Easy
  • NIR-Calibration Optimization and Running Prediction Models
  • Using NIR-Spectrometer with Calibration Curves/Equations

Our Knowhow

Why you can Trust us

Spectroscopy and Chemometrics News Weekly #1, 2019

CalibrationModel.com

Develop customized NIRS applications and freeing up hours of spectroscopy analysts time | spectroscopist chemist laboratory LINK

Increase Your Profit with optimized NIR Accuracy Beverage Processing Dairy LINK

Neue Möglichkeiten in der Entwicklung von Applikationen für die NIR-Analytik | Labor NIRS Analytik LaborAnalytik LINK

New : FREE NIR Predictor Software, drag&drop spectral data to plug&play calibrations, for any NIRS Analysis sensor type. | Chemometrics Prediction LINK

Service für professionelle Entwicklung von Nah-Infrarot Spektroskopie Kalibrations Methoden | NIRS Qualität Testen LINK

Spectroscopy and Chemometrics News Weekly 52, 2018 | NIRS Spectroscopy Chemometrics analysis Spectral Spectrometer Sensors Spectrometry LINK




HAPPY NEW YEAR

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




Chemometrics

“Nocturnal Hypoglycemic Alarm Based on Near-Infrared Spectroscopy: In Vivo Studies with a Rat Animal Model.” LINK

“Hydrolysis kinetics of silane coupling agents studied by near-infrared spectroscopy plus partial least squares model” LINK

“Utilizing visible and near infrared spectroscopy based on multi-class support vector machines classification to characterize olive oil adulteration” LINK

“Analysis of Near-Infrared (NIR) Spectroscopy for Chlorophyll Prediction in Oil Palm Leaves” LINK

“基于卷积神经网络的烟叶近红外光谱分类建模方法研究” “The Study of Classification Modeling Method for Near Infrared Spectroscopy of Tobacco Leaves Based on Convolution Neural Network” LINK




Near Infrared

“Determination of the geographical origin of green coffee beans using NIR spectroscopy and multivariate data analysis” LINK

“Acton Optics & Coatings Develops New UV-NIR Neutral Density Filters That Offer Unmatched Broadband Performance” LINK

“The Influence of Packaging on Cosmetic Emulsion during Storage Assessed by FT-NIR Spectroscopy and Color Measurements” – Society of Cosmetic Chemists LINK

The Influence of Packaging on Cosmetic Emulsion during Storage Assessed by FT-NIR Spectroscopy and Color Measurements – Society of Cosmetic Chemists LINK

“Measurement of pesticide residues in peppers by near-infrared reflectance spectroscopy” NIRS LINK

“Near infrared reflectance spectroscopy of pasticceria foodstuff as protein content predicting method” NIRS NIR LINK

“Application of portable micro near infrared spectroscopy to the screening of extractable polyphenols in grape skins: A complex challenge.” vineyard NIR LINK

“Qualitative Identification of Pesticide Residues in Pakchoi Based on Near Infrared Spectroscopy” NIRS LINK

“稻谷有害霉菌侵染的近红外光谱快速检测” “Rapid Detection of Harmful Mold Infection in Rice by Near Infrared Spectroscopy” LINK

“Quantitative Characterization of Arnicae flos by RP-HPLC-UV and NIR Spectroscopy.” LINK




Infrared

“Fast detection of cocoa shell in cocoa powders by Near Infrared Spectroscopy and multivariate analysis” LINK

“SDAE-BP Based Octane Number Soft Sensor Using Near-infrared Spectroscopy in Gasoline Blending Process” LINK

“Differentiating between bottled water from different sources using near-infrared spectroscopy” LINK

“Nondestructive Detection of Pesticide Residue on Banana Surface Based on Near Infrared Spectroscopy” LINK

“Raman spectroscopy of a near infrared absorbing proteorhodopsin: Similarities to the bacteriorhodopsin O photointermediate.” LINK

“Determination of Total Polysaccharides and Total Flavonoids in Chrysanthemum morifolium Using Near-Infrared Hyperspectral Imaging and Multivariate Analysis.” LINK




Raman

“Surface Chemistry of Oil-Filled Organic Nanoparticle Coated Papers Analyzed Using Micro-Raman Mapping” LINK




Agriculture

“Spectroscopy and Spectral Imaging Techniques for Non-destructive Food Microbial Assessment” LINK

“Evaluating Soybean Cultivars for Low- and High-Temperature Tolerance During the Seedling Growth Stage” Agronomy NIRS LINK




Pharma

to acquire Celgene to create a leading innovative biopharma company LINK




Other

“The nutritive value of hay from the family farms of northwestern Croatia” LINK

“A comparison study of five different methods to measure carotenoids in biofortified yellow cassava (Manihot esculenta)” LINK

“大気中光電子収量分光分析による有機薄膜半導体のエネルギー準位の測定” LINK




Spectroscopy and Chemometrics News Weekly #36, 2018

CalibrationModel.com

Automatic NIR Spectroscopy Calibration-Development as a Service. Applicable with free NIR-Predictor software or via OEM API. | NIRSpectroscopy NearInfrared NIRanalysis spectrometers DataAnalytics Regression Spectral Sensors QualityControl Lab LINK

Spectroscopy and Chemometrics News Weekly 35, 2018 | NIRS Spectroscopy Chemometrics analysis Spectral Spectrometer Sensors LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 35, 2018 | NIRS Spektroskopie Chemometrie analyse Spektral Spektrometer Sensor LINK

Spettroscopia e Chemiometria Weekly News 35, 2018 | NIRS Spettroscopia Chemiometria analisi Spettrale Spettrometro Sensore LINK




Chemometrics

“Classification of Overt and Covert Speech for Near-Infrared Spectroscopy-Based Brain Computer Interface” LINK

“Proof of concept for a model of light reflectance of plastics floating on natural waters” LINK

“Prediction of total carbon, total nitrogen, and pH of organic materials using visible near-infrared reflectance spectroscopy” LINK

“Chemometric Analysis of Cannabinoids: Chemotaxonomy and Domestication Syndrome.” LINK

“Automatic Identification of Cigarette Brand Using Near-Infrared Spectroscopy and Sparse Representation Classification Algorithm.” LINK

“Fourier-transform near infrared spectroscopy and chemometrics for discrimination of cold-pressed oils and determination of their chemical parameters” LINK

“SSC and pH for sweet assessment and maturity classification of harvested cherry fruit based on NIR hyperspectral imaging technology” LINK

“CHEMOMETRIC APPROACHES FOR DEVELOPING INFRARED NANOSENSORS TO IMAGE ANTHRACYCLINES” LINK

“Fast discrimination of the geographical origins of notoginseng by near-infrared spectroscopy and chemometrics.” PLSDA SIMCA LINK

“Non-destructive identification of native egg by near-infrared spectroscopy and data driven-based class-modeling.” LINK




Near Infrared

“Blood-based near-infrared spectroscopy for the rapid low-cost detection of Alzheimer’s disease.” LINK

“The invisible colours protecting birds from overheating – Some Australian birds can control their temperature and avoid overheating by reflecting near-infrared wavelengths of sunlight, regardless of their feather colour” NIR LINK

Spanish research group managed to accurately measure cannabinoids using near infrared spectroscopy, paving the way for cheaper, faster and more accurate testing of cannabinoids! | cannabis labtesting THC CBD CBG CBN spliffseeds cañamo mota LINK

“Simultaneous determination of six main types of lipid-soluble pigments in green tea by visible and near-infrared spectroscopy.” greentea LINK

“Physical barrier type abuse-deterrent formulations: monitoring sintering-induced microstructural changes in polyethylene oxide placebo tablets by near infrared spectroscopy (NIRS)” LINK

“Rapid qualitative and quantitative analysis of methamphetamine, ketamine, heroin, and cocaine by near-infrared spectroscopy.” NIRS LINK

“Towards on-line monitoring of phenolic content in red wine grapes : A feasibility study.” NIRS winery winemaking LINK

“The potential of near infrared spectroscopy to estimate the content of cannabinoids in Cannabis sativa L.: A comparative study.” LINK




Raman

“Safety Analysis of Edible Oil Products via Raman Spectroscopy” LINK




Terahertz

“Terahertz spectroscopy enters the single-molecule regime” LINK




Hyperspectral

“Compact hyperspectral system captures “5D” images” HSI LINK




Facts

“What’s the Purpose of Companies in the Age of AI?” LINK




Process Control

“Mechanisms, performance optimization and new developments in demulsification processes for oil and gas applications.” oilandgas LINK

“Characterizing Drug Product Continuous Manufacturing Residence Time Distributions of Major/Minor Excipient Step Changes using Near Infrared Spectroscopy and Process Parameters.” LINK




Environment

“FVI—A Floating Vegetation Index Formed with Three Near-IR Channels in the 1.0–1.24 μm Spectral Range for the Detection of Vegetation Floating over Water Surfaces” LINK

“Infrared spectroscopy estimation methods for water-dissolved carbon and amino sugars in diverse Canadian agricultural soils” LINK




Agriculture

“African agriculture has a lot to gain from increased access to big data” BigDataAnalytics LINK




Food & Feed

“Mixtures of betamethasone butyrate propionate ointments and heparinoid oil-based cream: Physical stability evaluation.” LINK




Pharma

Each human cell packs 46 chromosomes in its nucleus. For the first time, we resolved their 3D structure in single cells with high spatial resolution. Our Dip-C paper (with and of the X.S.Xie Lab, and ) is now in Science (|). LINK





Spectroscopy and Chemometrics News Weekly #35, 2018

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


CalibrationModel.com

New : FREE NIR Predictor Software, drag&drop spectral data to plug&play calibrations, for any NIRS Analysis sensor type. | Chemometrics Prediction LINK

Reduce Workload and Response Time of NIRS Analytical Laboratory Chemistry method development. chemoinformatics digitalization DigitalTransformation spectroscopy LINK

Spectroscopy and Chemometrics News Weekly 34, 2018 | NIRS Spectroscopy Chemometrics analysis Spectral Spectrometer Sensors LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 34, 2018 | NIRS Spektroskopie Chemometrie analyse Spektral Spektrometer Sensor LINK

Spettroscopia e Chemiometria Weekly News 34, 2018 | NIRS Spettroscopia Chemiometria analisi Spettrale Spettrometro Sensore LINK




Chemometrics

“Comparing the analytical performances of Micro-NIR and FT-NIR spectrometers in the evaluation of acerola fruit quality, using PLS and SVM regression algorithms.” LINK

“Using portable near-infrared spectroscopy to predict pig subcutaneous fat composition and iodine value” LINK

“Comparative chemometric analysis of fluorescence and near infrared spectroscopies for authenticity confirmation and geographical origin of Argentinean extra virgin olive oils” LINK

“Development of a NIR Method for the In-Line Quantification of the Total Polyphenolic Content: A Study Applied on Ajuga genevensis L. Dry Extract Obtained in a Fluid Bed Process.” LINK

“Rapid detection of adulteration in Anoectochilus roxburghii by near-infrared spectroscopy coupled with chemometric methods” LINK

“Non-destructive prediction of banana fruit quality using VIS/NIR spectroscopy” LINK

“Prediction of total soluble solids and pH in banana using near infrared spectroscopy” LINK

“Rapid determination of soil classes in soil profiles using vis–NIR spectroscopy and multiple objectives mixed support vector classification” LINK

“Screening wavelengths with consistent and stable signals to realize calibration model transfer of near infrared spectra.” LINK

“Which regression method to use? Making informed decisions in “data-rich/knowledge poor” scenarios – The Predictive Analytics Comparison framework (PAC)” LINK




Near Infrared

“A transformative approach to ageing fish otoliths using Fourier transform-near infrared spectroscopy (NIRS): a case study of eastern Bering Sea walleye pollock (Gadus chalcogrammus)” LINK

“Panoramic optical and near-infrared SETI instrument: prototype design and testing” ExtraTerrestrial LINK

“Non-destructive measurement of salt using NIR spectroscopy in the herring marinating process” LINK

“Application of miniaturized near-infrared spectroscopy for quality control of extemporaneous orodispersible films” LINK

“Optimal sample selection for measurement of soil organic carbon using on-line vis-NIR spectroscopy” LINK

“Analysis of protein glycation in human fingernail clippings with near-infrared (NIR) spectroscopy as an alternative technique for the diagnosis of diabetes mellitus” LINK

“The Optimal Local Model Selection for Robust and Fast Evaluation of Soluble Solid Content in Melon with Thick Peel and Large Size by Vis-NIR Spectroscopy” NIRS LINK

“Hand-held near-infrared spectrometers: State-of-the-art instrumentation and practical applications” handheld NIRS LINK

“Effect of waxy material and measurement position of a sugarcane stalk on the rapid determination of Pol value using a portable near infrared instrument” NIRS LINK




Infrared

“Identification of textiles by handheld near infrared spectroscopy: Protecting customers against product counterfeiting” LINK

“Determination of Total Flavonoids Contents and Antioxidant Activity of Ginkgo biloba Leaf by Near-Infrared Reflectance Method.” LINK

“Non-destructive evaluation of maturity and quality parameters of pomegranate fruit by visible/near infrared spectroscopy” LINK

“Apple Variety Identification Using Near-Infrared Spectroscopy” fruits LINK




Hyperspectral

“Classification of maize kernels using NIR hyperspectral imaging” HSI LINK




Environment

“Prediction and mapping of soil clay and sand contents using visible and near-infrared spectroscopy” LINK




Agriculture

“Infrared spectroscopy prediction of organic carbon and total nitrogen in soil and particulate organic matter from diverse Canadian agricultural regions” LINK

“Biomass, feed quality, mineral concentration and grain yield responses to potassium fertiliser of dual-purpose crops” LINK

“Quantitative Analysis of Soil Nutrition Based on FT-NIR Spectroscopy Integrated with BP Neural DeepLearning” FTNIR LINK

“Crop management effects on supplementary feed quality and crop options for dairy feeding to reduce nitrate leaching” LINK




Food & Feed

“Fruit Quality Evaluation Using Spectroscopy Technology: A Review” LINK




Medicinal

How we can use light to see deep inside our bodies and brains. ⁦Mary Lou Jepsen ⁩’s terrific TedTalk & demo. (Excited for Mary Lou joining us as Exponential Medicine ⁩faculty | Neuroscience imaging xMed LINK




Other

Kuwaiti police has shut down a fish store that was sticking googly eyes on fish to make them appear more fresh than they are. 🙂 via Al Bayan newspaper, . LINK





Spectroscopy and Chemometrics News Weekly #33, 2018

Near Infrared

“Accurate and rapid detection of soil and fertilizer properties based on visible/near-infrared spectroscopy.” LINK

“Authenticity Detection of Black Rice by Near-Infrared Spectroscopy and Support Vector Data Description.” NIRS LINK

“MicroNIR™ PAT-W for Blend Endpoint Analysis in a High Dosage Product” LINK




Chemometrics

“Which regression method to use? Making informed decisions in “data-rich/knowledge poor” scenarios – The Predictive Analytics Comparison framework (PAC)” LINK

“Determination of salvianolic acid B and borneol in compound Danshen tablet by near-infrared spectroscopy and establishment of dependency model” LINK

“Error propagation of partial least squares for parameters optimization in NIR modeling.” LINK

“Rapid quantification of the adulteration of fresh coconut water by dilution and sugars using Raman spectroscopy and chemometrics” LINK

“Predicting pork freshness using multi-index statistical information fusion method based on near infrared spectroscopy.” LINK

“Validation of short wave near infrared calibration models for the quality and ripening of ‘Newhall’ orange on tree across years and orchards” fruits SWNIRS LINK

“Fault detection based on time series modeling and multivariate statistical process control.” LINK




CalibrationModel.com

Near Infrared (NIR) Analysis Software, work smart with all NIR Spectrometers for quantitative sensing & detection. | AnalyticalChemistry LabManger Chemical Analysis Equipment ChemicalAnalysis Analytical Instruments Laboratory LabEquipment LINK

New : FREE NIR Predictor Software, drag&drop spectral data to plug&play calibrations, for any NIRS Analysis sensor type. | Chemometrics Prediction LINK

Spektroskopie und Chemometrie Neuigkeiten Wöchentlich 32, 2018 | NIRS Spektroskopie Chemometrie analyse Spektral Spektrometer Sensor LINK

Spettroscopia e Chemiometria Weekly News 32, 2018 | NIRS Spettroscopia Chemiometria analisi Spettrale Spettrometro Sensore LINK

The non-destructive technique such as Near Infrared Spectroscopy NIRS along with Chemometrics can predict quality parameters of measurements by using the free NIR-Predictor Software. QualityControl QualityAssurance foodsafety productinspection LINK




Infrared

“Estimating soil heavy metals concentration at large scale using visible and near-infrared reflectance spectroscopy.” LINK

“Overall uncertainty measurement for near infrared analysis of cryptotanshinone in tanshinone extract.” LINK




Hyperspectral

“Hyperspectral imaging reveals wound problems” LINK




Research

“Sensoren machen guten Wein – Mit Hilfe von Sensoren können Winzer Informationen zu Reife, Qualität, Ertragsaussichten und Krankheitsrisiken ihrer Reben erhalten.” LINK




Equipment

“Fourier transform infrared spectrometer based on an electrothermal MEMS mirror.” LINK




Agriculture

“Discrimination of Milks with a Multisensor System Based on Layer-by-Layer Films” LINK




Other

“Watch out, birders: Artificial intelligence has learned to spot birds from their songs” LINK





NIR Spectroscopy Calibration Report for quantitative predictive models

When you send your quantitative NIR spectra data to our NIR Calibration Model Service, you get a detailed calibration report (calibration protocol) of the found optimal calibration settings, so you are able to see all insights and easily re-build the model in your NIR/Chemometric software.

Here is a part of our calibration report, that exactly describes the data used in the calibration set (CSet), the validation set (VSet) and the test set (TSet). The numbers are the number ids of the spectra in your delivered NIR data file.


The calibration method settings and parameters are
Waveselection : the variable selection or wavenumber selection or wavelength selection
Pretreatments : the spectral data pre-processing
PCs : the number of  Principal Components (PC) or Latent Variables (LV)
Method : the modeling method algorithm used, e.g. PLS

Then the statistical analysis of the PLS model by the different sets (CSet, VSet, Tset).

Calibration Report

Statistical analysis of calibration, validation and test results : 1 Name, 2 Unit, 3 N : number of spectra, 4 N : number of samples, 5 Average spectra count per sample, 6 Reference values, 7 Min, 8 Mean, 9 Median, 10 Max, 11 Standard deviation, 12 Skewness : left (-) or right (+) lack of symmetry, 13 Kurtosis : flat (-) or peaked (+) shape, 14 Model statistics, 15 RPD, 16 R², 17 RMSEC, RMSEP, RMSET : root mean square of prediction errors, 18 SEC, SEP, SET : standard error (bias corrected), 19 Bias, 20 Skewness of prediction errors, 21 Kurtosis of prediction errors, 22 Intercept, 23 Slope, 24 Intercept (reverse), 25 Slope (reverse), 26 Sample Prediction Repeatability Error, 27 Sample Prediction Repeatability Error (of Missing data MSet)

This shows how we deliver the optimal settings. With the statistical values, the NIR model predicted values of all spectra and additional plots you are able to compare with your re-built model to verify that the models perform nearly equally.

What is JCAMP-DX ?

JCAMP-DX is a Electronic Data Standards for long-term storage and transfer of chemometric information. The standard is development by the International Union of Pure and Applied Chemistry (IUPAC).

JCAMP-DX is an abreviation for the Joint Committee on Atomic and Molecular Physical data – Data eXchange.

It is an human readable file format that is used to store near infrared spectrometry data (and others like Raman, UV, NMR, mass, x-ray, chromatograms, thermograms) and related chemical and physical information and is used since the late 80s.

Almost all NIR-software packages can export the spectra including the reference values as JCAMP-DX. A single file can contain multiple spectra and reference values. A JCAMP file name looks like “sample.dx“, “sample.jdx” or “sample.jcm“.

For a software tool to anonymize your JCAMP data, see JCAMP-Anonymizer Software

All data are stored as labeled fields of variable length using printable ASCII characters. Such files can be loaded in an text editor to check the content:


##TITLE= Indene (FILE: AFIR2.DX)
$$ FILE AFIR2.DX ( derived from TFIR2.DX)
$$ ABSORBANCE
$$ FIXED FORM
$$ INCREASING ABSCISSA
$$ RATIONAL ABSCISSA SPACING
##JCAMP-DX= 4.24 $$ Encoded by INTTODX 1.04 (RS McDonald)
##DATA TYPE= INFRARED SPECTRUM
##ORIGIN= JCAMP-DX Test Disk 1.04
R.S.McDonald, 9 Woodside Dr., Burnt Hills, NY 12027, 518-399-5145
##OWNER= Public Domain
##RESOLUTION= 2.0
##DELTAX=1.00000000
##XUNITS= 1/CM
##YUNITS= ABSORBANCE
##XFACTOR= 1.000000000
##YFACTOR= 0.000100000
##FIRSTX= 400.000
##LASTX= 4.000E+03
##NPOINTS= 3601
##FIRSTY= 3.487E-1
##XYDATA= (X++(Y..Y))
400 3487 3355 3264 3198 3153 3143 3182 3298 3520 3845 4262
411 4783 5449 6304 7383 8684 10209 12041 14123 16003 16162 14191
422 11791 9674 7943 6540 5406 4528 3874 3397 3045 2780 2584
433 2446 2354 2290 2246 2212 2187 2165 2135 2087 2022 1945
444 1865 1786 1713 1649 1596 1550 1512 1478 1448 1422 1401
:

The standard can be downloaded here: “JCAMP-DX: A Standard Form for the Exchange of Infrared Spectra in Computer Readable Form“, ROBERT S. McDONALD and PAUL A. WILKS, JR., Appl. Spectrosc. 42(1), pp151-162, 1988