“Estimation of crude protein and amino acid contents in whole, ground
and defatted ground soybeans by different types of near-infrared (NIR)
reflectance spectroscopy” LINK
“Molecules : The Potential Use of Herbal Fingerprints by Means of HPLC
and TLC for Characterization and Identification of Herbal Extracts and
the Distinction of Latvian Native Medicinal Plants” LINK
ZEUTEC presents a new generation of the SpectraAlyzer GRAIN – the
SpectraAlyzer GRAIN NEO with new features, state-of-the-art design,
better performance and with the aim of bringing a new perspective to
grain testing. LINK
“Genetic variation for seed storage protein composition in rapeseed
(Brassica napus) and development of near‐infrared reflectance
spectroscopy calibration …” LINK
Food & Feed Industry NIR Usage
“Effect of microbial community structures and metabolite proﬁle on greenhouse gas emissions in rice varieties” LINK
“Quantitative assessment of wheat quality using near‐infrared spectroscopy: A comprehensive review” LINK
Pharma Industry NIR Usage
“Rapid Pentosan Polysulfate Sodium (PPS) Maculopathy Progression.” LINK
Laboratory and NIR-Spectroscopy
“Multispectral Smartphone Camera Reveals Paintings’ Inner Secrets” LINK
“Preparation of One-Dimensional Polyaniline Nanotubes as Anticorrosion Coatings” LINK
“Complex Block Structures; with Focus on LShape Relations” LINK
“D–A type conjugated indandione derivatives: ultrafast broadband nonlinear absorption responses and transient dynamics” | LINK
“Spectroscopic and optical investigations on Er3+ ions doped alkali cadmium phosphate glasses for laser applications” LINK
“Carbazole Isomerism in Helical Radical Cations: Spin Delocalization and SOMO-HOMO Level Inversion in the Diradical State” LINK
Open the demo Spectra folder by using the Menu > Open Demo Spectra or press F8.
There are files with spectra from different Vendors.
Drag & drop a spectra file onto the NIR-Predictor window (or press Ctrl+O as for ’Open some files).
The spectra will be
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”
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
You have measured your samples with you NIR-Instrument Software.
And got the Lab-values of these samples.
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!
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.
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.
Email the CalibrationRequest.zip file
to info@CalibrationModel.com to develop the calibrations.
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
in NIR-Predictor : Menu > Open Calibrations (F9)
an explorer window is opened where the calibrations are located
create a folder for your application, choose a name
copy the calibration file(s) (*.cm) into that folder
in NIR-Predictor : Menu > Search and load Applications (F4)
in NIR-Predictor : open the Application drop down list, and select your application by name
if all is fine, the calibration file is valid and not expired, it shows : Calibration “1 valid calibation”
the NIR-Predictor is now ready to predict
to switch the application, goto 6.
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.
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 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.
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)
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
E.g. with reverse sort by Rev_Date_Name, the newest spectra appear on top.
Print to PDF
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.
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
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
Use your favorite editor or spreadsheet program to enter and copy&paste the Lab Values into the columns and save the file.
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.
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
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.
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.
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 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”
The users program settings are stored in UserSettings.json
The program counters are stored in GlobalCounters.json
“X-ray fluorescence and visible near infrared sensor fusion for predicting soil chromium content” LINK
“Staling of white wheat bread crumb and effect of maltogenic a-amylases. Part 2: Monitoring the staling process by using near infrared spectroscopy and chemometrics” LINK
“Rapid and Nondestructive Quantification of Trimethylamine by FT-NIR Coupled with Chemometric Techniques” Fish quality LINK
“Prediction of yerba mate caffeine content using near infrared spectroscopy” LINK
“Journal Highlight: A new flow cell and chemometric protocol for implementing inline Raman spectroscopy in chromatography” LINK
Teaching Machine Learning at the moment and a student asks whether “PCA” stands for “Pretty Cool Algorithm” after I apparently used that phrase… That should really have been deliberate (it wasn’t). I will never use “Principal Component Analysis” again. PrettyCoolAlgorithm LINK
“A screening method based on Visible-NIR spectroscopy for the identification and quantification of different adulterants in high-quality honey.” LINK
“Chemometric studies of the effects of milk fat replacement with different proportions of vegetable oils in the formulation of fat-filled milk powders: Implications for quality assurance.” LINK
“Comparison of Bayesian and partial least squares regression methods for mid-infrared prediction of cheese-making properties in Montbéliarde cows” LINK
“NIR model transfer of alkali-soluble polysaccharides in Poria cocos with piecewise direct standardization” LINK
“Comparison of three different classification methods performance for the determination of biofuel quality by means of NIR spectroscopy” LINK
“Application of hierarchical classification models and reliability estimation by bootstrapping, for authentication and discrimination of wine vinegars by UV-vis spectroscopy” LINK
“Geographical origin traceability of Cabernet Sauvignon wines based on Infrared fingerprint technology combined with chemometrics.” LINK
“Determination of Adulteration Content in Extra Virgin Olive Oil Using FT-NIR Spectroscopy Combined with the BOSSPLS Algorithm” LINK
“NIR-based Sudan I to IV and Para-Red food adulterants screening.” Paprika adulteration LINK
“Nondestructive detection of rape leaf chlorophyll level based on Vis-NIR spectroscopy.” LINK
“High-throughput analysis of leaf physiological and chemical traits with VIS–NIR–SWIR spectroscopy: a case study with a maize diversity panel” | New phenomics paper from Ge, Schnable, Sigmon and Yang labs of & LINK
High-throughput analysis of leaf physiological and chemical traits with VIS–NIR–SWIR spectroscopy: a case study with a maize diversity panel LINK
“Estimating dry matter and fat content in blocks of Swiss cheese during production using on-line near infrared spectroscopy” LINK
“Temperature-dependent near-infrared spectroscopy for studying the interactions in protein aqueous solutions” LINK
” 滑皮金桔糖度的近红外光谱无损检测技术.” “Non-destructive testing technology of sugar content in Huapikumquat by near infrared spectroscopy” LINK
“Grading and Sorting of Grape Berries Using Visible-Near Infrared Spectroscopy on the Basis of Multiple Inner Quality Parameters” LINK
“Modified silver nanoparticles enhanced single drop micro extraction of tartrazine in food samples coupled with diffuse reflectance Fourier transform infrared spectroscopic analysis” LINK
“Multicolor lanthanide-doped CaS and SrS near-infrared stimulated luminescent nanoparticles with bright emission: application in broad-spectrum lighting, information coding, and bio-imaging.” LINK
“The use of mid-infrared spectra to map genes affecting milk composition” |(19)30485-0/fulltext?rss=yes LINK
“Semi-Automated Heavy-Mineral Analysis by Raman Spectroscopy” Minerals LINK
“Discrimination of astringent and deastringed hard Rojo Brillante persimmon fruit using a sensory threshold by means of hyperspectral imaging” LINK
“Remote Sensing, Vol. 11, Pages 1485: Tensor Based Multiscale Low Rank Decomposition for Hyperspectral Images Dimensionality Reduction” LINK
“Applied Sciences, Vol. 9, Pages 2472: Comparison of Raman and Mid-Infrared Spectroscopy for Real-Time Monitoring of Yeast Fermentations: A Proof-of-Concept for Multi-Channel Photometric Sensors” LINK
“Agronomy, Vol. 9, Pages 293: Field Spectroscopy to Determine Nutritive Value Parameters of Individual Ryegrass Plants” LINK
“Quantification of Inkjet-Printed Pharmaceuticals on Porous Substrates Using Raman Spectroscopy and Near-Infrared Spectroscopy” LINK
“Adapted-Consumer-Technology Approach to Making Near-Infrared-Reflectography Visualization of Paintings and Murals Accessible to a Wider Audience” – Journal of Chemical Education LINK
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
– 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 See Cost Comparision
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 or other data formats CALIB = single quantitative property
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 (white-label)
Customer <————————> CalibrationModel
Customer <–> Middleman <–> CalibrationModel
NIR Company NIR Sales, Consultancy
Riskless PredictorOEM integration (white label) (in NIR-Vendors Instrument Software) Predictor as a hidden second engine (second Heart)
Windows .NET, easy programming interface (API)
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 canre-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
Minimal System Requirements
Windows 7 Starter 32Bit, 1.6 GHz, 2 GB RAM, non-Administrator account
There are no administrator rights required,
unpack the zip file to a folder “NIR-Predictor” in your documents or on your desktop.
Read the ReadMe.txt and double click the NIR-Predictor.exe file.
If you have installed an older version of NIR-Predictor then unpack into a different folder named e.g. “NIR-PredictorVx.y”.
All versions can run side-by-side. Copy the Calibrations in use to the new version into the “Calibration” folder. That’s all.
Make sure to backup your reports and calibrations inside your “NIR-Predictor” folder.
Delete the “NIR-Predictor” folder.
The new Version of the free NIR-Predictor
supports GRAMS .SPC, CSV, JCAMP and 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.
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
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
About the included Demo-Spectra and Demo-Calibrations
The demo calibrations for the spectrometers from
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