# Interpretation of the Calibration Statistics

In our WebShop the Calibration statistics are shown as (example):

``````
Calibration Set (36)
R2      = 0.98724
RPD     = 8.8525
RMSEC   = 0.3308
SEC     = 0.3355
Bias    = 0.0000

Test Set (29)
R2      = 0.98792
RPD     = 9.0970
RMSEP   = 0.3249
SEP     = 0.3304
Bias    = 0.0140
``````

## What does that mean?

The data is splited into 3 independent sets.

The “Reference vs. Predicted” plot shows the 3 sets in different colors.

The Calibration Set (CSet) to build the calibration and

the Validation Set (VSet) used to determine the calibration parameters and

the Test Set (TSet) used to measure the calibration performance.

The statistical values are listed for the CSet and the TSet as follow:

## Calibration Set (the number of spectra per set)

``````
R       = Poor 0.0 - 1.0 Excellent
correlation coefficient or coefficient of correlation,
how close the data are to the fitted regression line.

R2      = Poor 0.0 - 1.0 Excellent
R-squared value or coefficient of determination.
R2 = R * R :  determination (R2) is the square of the correlation (R).

RPD     = Degrees of merit for the Ratio of Performance Deviation (RPD) to the application of NIR spectroscopy.

RPD value       Rating              NIR Application

0.0 - 1.99      Very poor           Not recommended
2.0 - 2.49      Poor                Rough screening
2.5 - 2.99      Fair                Screening
3.0 - 3.49      Good                Quality control
3.5 - 4.09      Very good           Process control
4.1 -  oo       Excellent           Any application

RMSEC   = Accuracy      = total error       : Root Mean Square Error of Calibration
SEC     = Precision     = random error      : Standard Error of Calibration = Sdev(x-y): as small as possible (around the standard deviation of the reference method)
Bias    = Trueness      = systematic error  : by definition 0 for the calibration.
``````

## Test Set (the number of spectra per set)

``````
R       = Correlation   , as above
R2      = Determination , as above
RPD     = Applicativity , as above

RMSEP   = Accuracy      = total error       : Root Mean Square Error of Prediction
SEP     = Precision     = random error      : Standard Error of Prediction = Sdev(x-y) : as small as possible (around the standard deviation of the reference method)
Bias    = Trueness      = systematic error  : around 0
``````

## Total simplified

``````
look at
Test Set  RPD       : for rating and applicativity
and
Test Set  RMSEP     : for comparison with reference method
``````

## Digitization in the field of NIR spectroscopy (smart sensors) / Digitalisierung im Bereich der NIR-Spektroskopie / Digitalizzazione nel campo della spettroscopia NIR (sensori intelligenti)

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.

• 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.

Five Mistakes to avoid on Digitalization in NIR

NIR - Total cost of ownership (TCO)

OEM / White Label Software

White Paper

Die Digitalisierung schreitet voran, so auch in der NIR-Spektroskopie, die trainierbare miniatur Smart-Sensors ermöglicht z.B. für Analysen im Bereich Food&Feed, Chemie und Pharma.

Die Kalibration ist das Kernstück eines NIR-Spektroskopie Sensors, sie ermöglicht die zahlreichen Applikationen und sollte darum nicht das schwächste Glied in der Messkette sein.

Das Entwickeln von Kalibrationen die NIR-Spektrometer zu Smart-Sensoren macht, wird bis an hin von Experten (NIR-Spezialist, Chemometriker, Data Scientist) manuell gemacht mit sogenannter Chemometrie Software.

Das ist sehr zeitintensiv (Time to Market) und das Ergebnis ist personenabhängig und somit suboptimal, denn jeder Experte hat seine eigene bevorzugte Weise wie er vorgeht.
Dazu kommt, dass die Kalibrationen gewartet werden müssen, da in der Zwischenzeit neue Daten gesammelt wurden, die zur Erweiterung und Verbesserung der Kalibrationen genutzt werden kann.

Hier setzt unser automatisierter Service an, der das Wissen und Good-Practices der NIR-Spektroskopie und Chemometrie gesammelt in einer Software vereint und mittels Machine-Learning optimale Kalibrationen erzeugt.

Wir haben darauf aufbauend eine komplette Technologie-Plattform entwickelt (Time to Market), die den ganzen Ablauf vom Senden der NIR + Lab Daten, zu NIR-Kalibration as a Service, vom Online-Kauf der Kalibrationen, bis hin zur NIR-Predictor Software die neu gemessene NIR Daten direkt lokal auswertet und Ergebnis Reports erstellt.

Nebst der freien Desktop Variante mit User Interface kann der NIR-Predictor auch integriert werden (OEM). Das kann parallel als Ergänzung zu ihrem jetzigen Predictor integriert werden und so dem Anwender die Wahl ermöglichen, wie er Kalibrieren möchte.
Und ihnen so den Vorteil verschaffen, bei NIR Feasibility Studies und NIR-Spektrometer Evaluationen, dem Kunden rasch eine solide und genaue Kalibration bereitzustellen, die ihr NIR System bessere Ergebnisse liefern lässt.

Vorteile für ihre NIR-Anwender (intern oder extern)

• keine Initial-Kosten (keine Chemometrie Software Lizenz nötig),
• kalkulierbare Betriebs Kosten (fix Betrag statt nach Aufwand und Stundensatz) (Kalibrationsentwicklung, Kalibrations-Pflege)
• einfach Anwendbar (keine Chemometrie- und Software-Trainings),
• schneller Einsatzbereit (keine Kalibrations-Entwicklungs Arbeit) und
• bessere Kalibrationen (precision, accuracy, robustness, …)

Unsere kostenpflichtige Serviceleistung beruht auf der Kalibrationsentwicklung und der jährlichen Kalibrationsnutzung.
Dabei kann die Kalibrationsentwicklung und Kalibrationsnutzung auch getrennt voneinander (Hersteller / User) erfolgen.

Für Sie als Spektrometer Hersteller kommt so die Möglichkeit hinzu, dass Sie für bestimmte Applikationen ihr System Vorkalibriert ausliefern können, ohne dass Software-Lizenz-Kosten fällig werden. Und ohne dass ihre Applikations-Spezialisten zusätzliche Kalibrationsleistung erbringen müssen.

Die einzigartigen Vorteile unseres Calibrations-Service zusammen mit dem free NIR-Predictor sind:

• keine Software Lizenz Kosten (Chemometrie Software, Predictor Software, OEM integration)
• kein Chemometrie Know-How nötig
• kein Zeitaufwand nötig um optimale NIR-Kalibrationen zu entwickeln.

Bei Interesse zur Nutzung/Evaluation des Services :

Über CalibrationModel.com : Zeit- und Wissens-intensive Erstellung und Optimierung von chemometrischen Auswertemethoden für Spektrometer als Service, um präzisere Analysen- und Messergebnisse zu ermöglichen.

Five Mistakes to avoid on Digitalization in NIR

NIR - Total cost of ownership (TCO)

OEM / White Label Software

White Paper

La digitalizzazione sta progredendo, anche nella spettroscopia NIR, che consente l'uso di sensori intelligenti in miniatura addestrabili, ad esempio per analisi nei settori alimentare e dei mangimi, chimico e farmaceutico.

La calibrazione è il cuore di un sensore di spettroscopia NIR, consente le numerose applicazioni e non dovrebbe quindi essere l'anello più debole della catena di misura.

Lo sviluppo delle calibrazioni che trasformano gli spettrometri NIR in sensori intelligenti viene effettuato manualmente da esperti (specialista NIR, chemiometrista, scienziato dei dati) con il cosiddetto software di chemiometria.

Ciò richiede molto tempo (time to market) e il risultato dipende dalla persona ed è quindi subottimale, perché ogni esperto ha il suo modo di procedere preferito.
Inoltre, le calibrazioni devono essere mantenute, poiché nel frattempo sono stati raccolti nuovi dati che possono essere utilizzati per ampliare e migliorare le calibrazioni.

Qui entra in gioco il nostro servizio automatizzato, che combina le conoscenze e le buone pratiche della spettroscopia NIR e della chemiometria in un unico software e genera calibrazioni ottimali mediante l'apprendimento automatico.

Su questa base, abbiamo sviluppato una piattaforma tecnologica completa (Time to Market), che copre l'intero processo dall'invio dei dati NIR + Lab, alla calibrazione NIR come servizio, dall'acquisto online delle calibrazioni, al software NIR Predictor, che valuta direttamente i dati NIR appena misurati a livello locale e genera rapporti sui risultati.

Oltre alla versione desktop gratuita con interfaccia utente, il NIR Predictor può essere integrato (OEM). Questo può essere integrato in parallelo come complemento al vostro Predictor attuale, permettendo all'utente di scegliere come vuole calibrare.
Questo vi offre il vantaggio negli studi di fattibilità NIR e nelle valutazioni degli spettrometri NIR per fornire rapidamente al cliente una calibrazione solida e accurata che farà sì che il vostro sistema NIR fornisca risultati migliori.

Vantaggi per i vostri utenti NIR (interni o esterni)

• nessun costo iniziale (non è necessaria la licenza del software di chemiometria),
• costi operativi calcolabili (importo fisso anziché tariffa oraria) (sviluppo della taratura, manutenzione della taratura)
• facile da usare (nessuna chemiometria e formazione software),
• più veloce da usare (nessun lavoro di sviluppo di calibrazione) e
• calibrazioni migliori (precisione, accuratezza, robustezza, ...)

Il nostro servizio a pagamento si basa sullo sviluppo della taratura e sull'utilizzo annuale della taratura.
Lo sviluppo della taratura e l'uso della taratura possono essere effettuati anche separatamente (produttore/utente).

Per voi, in qualità di produttori di spettrometri, ciò significa che potete fornire il vostro sistema pre-calibrato per determinate applicazioni senza incorrere in costi di licenza del software. E senza che i vostri specialisti delle applicazioni debbano fornire ulteriori servizi di taratura.

I vantaggi unici del nostro servizio di calibrazione insieme al predittore NIR Predictor gratuito sono:

• nessun costo di licenza software (software di chemiometria, software di previsione, integrazione OEM)
• non è necessario alcun know-how in chemiometria
• non c'è bisogno di tempo per sviluppare calibrazioni NIR ottimali.

Se interessati all'uso/valutazione del servizio :

Informazioni su CalibrationModel.com : Creazione e ottimizzazione dei metodi di valutazione chemiometrica per gli spettrometri come servizio per consentire analisi e risultati di misura più precisi.

Five Mistakes to avoid on Digitalization in NIR

NIR - Total cost of ownership (TCO)

OEM / White Label Software

White Paper

# 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
• 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).

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.
to the CalibrationModel WebShop where
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

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.

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.

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

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

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

# Program Settings

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

# Further References

## NIR InstrumentsNIR-SpektrometerSpettrometro NIR

The NIR-Analysis (NIRA) also known as Near Infrared Reflectance (NIRS-Analysis) or NIR Transmission (NIT-Analysis) uses so called NIR-Spectrometer (see also NIR-Spectroscopy, NIR Spectrometry).

The supported NIR-instruments, NIR-analysers, NIR-sensors and NIR-spectrometer (near-infrared spectroscopy) are full range NIR (780-2500 [nm] or 12'820-4'000 [1/cm]) from any manufacturer and technology and also Short Wave InfraRed (SWIR) (900-1700 [nm]), that is typically used in Hyperspectral Imaging (HSI) or VIS-NIR (400-2500 [nm]) or UV-VIS-NIR (200-2500 [nm]). Definitions by IUPAC

The supported NIR-technology can be Fourier transform (FT-NIR), dispersive NIR (DLP, MEMS), NIR-diode-array, Acousto-optic tunable filter (AOTF, AOTFNIR), etc. (on-line, in-line or at-line)

Time-saving Calibration Support for all NIRS

New : NIR-Predictor Software for all NIR spectrometers! Analyze your samples.

Start Calibrate

Example overview list of NIR-spectrometer manufacturers / vendors / brands / supplier (we DO NOT SELL instruments) :

New : NIR-Predictor Software for all NIR spectrometers! Analyze your samples.

Start Calibrate

Example overview list of Miniature Near-Infrared (NIR) Spectrometer Engine (spectral sensor) manufacturers / vendors / brands (we DO NOT SELL instruments) :

Disclaimer: We have no affiliation with any of these sites or their companies.
All trademarks belong to their respective owners and are used for information only.
We DO NOT SELL instruments.

Die NIR Analyse (NIRA) auch bekannt als Nahinfrarot Reflectance (NIRS-Analyse) oder NIR Transmission (NIT-Analyse) verwendet sogenannte NIR-Spektrometer (siehe auch NIR-Spektroskopie).

Die unterstützten NIR-Analysegeräte, NIR-Sensoren und NIR-Spektrometer (Nahinfrarotspektroskopie) sind Full-Range NIR (780-2500 [nm] oder 12'820-4'000 [1/cm]) von beliebigem Hersteller und Technologie und auch Kurzwellen-Infrarot (SWIR) (900-1700 [nm]), das bei Hyperspektraler Bildgebung verwendet wird oder VIS-NIR (400-2500 [nm]) oder UV-VIS-NIR (200-2500 [nm]). Definitionen von IUPAC

Die unterstützte NIR-Technologie umfasst Fourier Transform (FT-NIR), Dispersiv NIR (DLP, MEMS), NIR Diodenarray, Acousto-optic tunable filter (AOTF, AOTFNIR), etc. (on-line, in-line oder at-line)

Zeitsparender Calibration Support für alle NIRS

Neu : NIR-Predictor Software für alle NIR-Spektrometer! Analysieren Sie Ihre Proben.

Start Calibrate

Beispiel Übersicht Liste von NIR-Spektrometer Marken Herstellern / Lieferanten (we DO NOT SELL instruments) :

Neu : NIR-Predictor Software für alle NIR-Spektrometer! Analysieren Sie Ihre Proben.

Start Calibrate

Beispiel Übersicht Liste von Miniatur Nah-Infrarot (NIR) Spektrometer Engine (Spektralsensor) Hersteller / Anbieter / Marken (we DO NOT SELL instruments):

Disclaimer: Wir haben keine Verbindung mit jeder dieser Sites oder deren Gesellschaften.
Alle Warenzeichen gehören ihren jeweiligen Inhabern und werden nur zu Informationszwecken benutzt.
We DO NOT SELL instruments.

The NIR-Analysis (NIRA) also known as Near Infrared Reflectance (NIRS-Analysis) or NIR Transmission (NIT-Analysis) uses so called NIR-Spectrometer (see also NIR-Spectroscopy, NIR Spectrometry).

The supported NIR-instruments, NIR-analysers, NIR-sensors and NIR-spectrometer (near-infrared spectroscopy) are full range NIR (780-2500 [nm] or 12'820-4'000 [1/cm]) from any manufacturer and technology and also Short Wave InfraRed (SWIR) (900-1700 [nm]), that is typically used in Hyperspectral Imaging (HSI) or VIS-NIR (400-2500 [nm]) or UV-VIS-NIR (200-2500 [nm]). Definitions by IUPAC

The supported NIR-technology can be Fourier transform (FT-NIR), dispersive NIR (DLP, MEMS), NIR-diode-array, Acousto-optic tunable filter (AOTF, AOTFNIR), etc. (on-line, in-line or at-line)

Time-saving Calibration Support for all NIRS

New : NIR-Predictor Software for all NIR spectrometers! Analyze your samples.

Start Calibrate

Example overview list of NIR-spectrometer manufacturers / vendors / brands / supplier (we DO NOT SELL instruments) :

New : NIR-Predictor Software for all NIR spectrometers! Analyze your samples.

Start Calibrate

Example overview list of Miniature Near-Infrared (NIR) Spectrometer Engine (spectral sensor) manufacturers / vendors / brands (we DO NOT SELL instruments) :

Disclaimer: We have no affiliation with any of these sites or their companies.
All trademarks belong to their respective owners and are used for information only.
We DO NOT SELL instruments.