NIRWise PLUS Software

Operation Manual

11594020 | B en
Imprint
Product Identification:
Operation Manual (Original) NIRWise PLUS Software
11594020

Publication date: 03.2022

Version B

BÜCHI Labortechnik AG
Meierseggstrasse 40
Postfach
CH-9230 Flawil 1
E-Mail: quality@buchi.com
BUCHI reserves the right to make changes to the manual as deemed necessary in the light of experience,
especially with respect to structure, illustrations and technical details.
This manual is copyrighted. Information from it may neither be reproduced, distributed, or used for
competitive purposes, nor made available to third parties. The manufacture of any component with the
aid of this manual without prior written agreement is also prohibited.
Büchi Labortechnik AG Table of contents

Table of contents
1 About this document........................................................................................................... 5
1.1 Mark-ups and symbols .......................................................................................................... 5
1.2 Trademarks ........................................................................................................................... 5

2 Product description............................................................................................................. 6
2.1 Description of function ........................................................................................................... 6
2.2 Files and folders of a project ................................................................................................. 6
2.3 User interface ........................................................................................................................ 7
2.4 Technical data ....................................................................................................................... 7
2.4.1 Computer system requirements ...............................................................................  7

3 Installation............................................................................................................................ 8
3.1 Installing the software............................................................................................................ 8
3.2 Software settings ................................................................................................................... 9
3.2.1 General settings .......................................................................................................  9
3.3 License management .......................................................................................................... 11
3.3.1 Applying for a license .............................................................................................  11
3.3.2 Importing a license .................................................................................................  12

4 Operating the software ..................................................................................................... 13

4.1 Operating the project panel ................................................................................................. 13
4.1.1 Deleting an entry ....................................................................................................  13
4.1.2 Entering a value......................................................................................................  13
4.1.3 Entering a value from a drop-down menu ..............................................................  13
4.1.4 Sorting entries ........................................................................................................  14
4.2 Operating graph panel and table panel ...............................................................................  14
4.2.1 Select various entries .............................................................................................  14
4.2.2 Zoom out ................................................................................................................  14
4.2.3 Zoom ......................................................................................................................  14
4.2.4 Rotate three-dimensional graphs ...........................................................................  14
4.2.5 Carrying out a calculation .......................................................................................  14

5 Basic operations................................................................................................................ 15
5.1 Optimizing a calibration ....................................................................................................... 15
5.2 Open an existing project...................................................................................................... 15
5.3 Creating a new project (BUCHI application support only) ...................................................  15
5.4 Saving a project................................................................................................................... 16
5.5 Carrying out a calculation .................................................................................................... 16
5.6 Exporting a calibration ......................................................................................................... 16
5.7 Exporting a graph ................................................................................................................ 16
5.8 Exporting a .tsv/excel file..................................................................................................... 16

6 Menu bar............................................................................................................................. 18

7 Tool bar .............................................................................................................................. 19

Operation Manual NIRWise PLUS Software iii

Table of contents Büchi Labortechnik AG

8 Project panel ...................................................................................................................... 20

8.1 Project file settings .............................................................................................................. 20
8.1.1 Adding a data file to a project .................................................................................  20
8.2 Project selector settings ...................................................................................................... 20
8.2.1 Changing the query of the project ..........................................................................  20
8.2.2 Changing the target parameter...............................................................................  21
8.3 Project pretreat settings....................................................................................................... 21
8.3.1 Changing the basic pretreatment ...........................................................................  21
8.3.2 Changing the advanced pretreatment ....................................................................  22
8.4 Project model setting ........................................................................................................... 22
8.4.1 Changing the regression method ...........................................................................  22
8.4.2 Changing the validation ..........................................................................................  23
8.4.3 Changing the cross validation ................................................................................  23
8.4.4 Changing the factors ..............................................................................................  24
8.4.5 Changing the auto delete .......................................................................................  24
8.4.6 Delete .....................................................................................................................  24
8.5 Project pretreat results ........................................................................................................ 24
8.6 Project model results ........................................................................................................... 25

9 Table panel and graph panel ............................................................................................ 28

10 Report panel....................................................................................................................... 29

11 Troubleshooting ................................................................................................................ 30

12 Appendix ............................................................................................................................ 31
12.1 Explanation of terms............................................................................................................ 31
12.2 List of abbreviations............................................................................................................. 31
12.3 File explanations and folder locations .................................................................................  32

iv Operation Manual NIRWise PLUS Software

Büchi Labortechnik AG About this document | 1

1 About this document

This operation manual is a part of the software. It describes the basic functions and
provides information on the use of the software.
The software is used in conjunction with BUCHI instruments.
When operating the instrument, follow the respective operating instructions.
Keep this operation manual for later use and pass it on to any subsequent user or
owner.
BÜCHI Labortechnik AG accepts no liability for damage, faults and malfunctions
resulting from not following this operation manual.
If you have any questions after reading this operation manual:
u Contact BÜCHI Labortechnik AG Customer Service.

https://www.buchi.com/contact

1.1 Mark-ups and symbols

NOTE
This symbol draws attention to useful and important information.

R This character draws attention to a requirement that must be met before the
instructions below are carried out.
u This character indicates an instruction that must be carried out by the user.
ð This character indicates the result of a correctly carried out instruction.
Mark-up Explanation
Window Software Windows are marked-up like this.

Tab Tabs are marked-up like this.

Dialog Dialogs are marked-up like this.

[Button] Buttons are marked-up like this.
[Field names] Field names are marked-up like this.
[Menu / Menu item] Menus or menu items are marked-up like this.
Status Status is marked-up like this.
Signal Signals are marked-up like this.

1.2 Trademarks
Product names and registered or unregistered trademarks that are used in this
document are used only for identification and remain the property of the owner in
each case.

Operation Manual NIRWise PLUS Software 5/34

2 | Product description Büchi Labortechnik AG

2 Product description
2.1 Description of function
The software is used for the maintenance and optimization of calibrations for
ProxiMate™ instruments.
The software allows exploration, visualization and treatment of the calibration data.
The software maintains all data in project files.

2.2 Files and folders of a project

The project file contains references to other files e.g. calibration.
Exact location and explanations of the file types. See Chapter 12.3 "File explanations
and folder locations", page 32

NOTE
Name the .prj, .cal, and .rtf files according to the following schematic:
u applicationname.property.filetype

A calibration consists of different files that are stored in different folders.

Navigation path

➔ [Desktop] ➔ [Data] ➔ [Data] ➔ [Calibrations]

NOTE
The location of the destination folder is fixed. See Chapter 12.3 "File explanations
and folder locations", page 32

File structure Explanation

[Calibrations] [Data] (folder) Additional .tsv files
(folder) [History] (folder) Old versions of the .cal/.prj/.rtf files.
These files are labelled with date and
time and are restorable.
[Local] (folder) Contains .tsv files that were generated by
the AutoCal function.
.cal (file) Calibration file
.prj (file) Project file
.rtf (file) Calibration report file

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Büchi Labortechnik AG Product description | 2

2.3 User interface

1 2

7
3

5 4
Fig. 1: User interface of the software
No. Description Function
1 Menu bar Shows the program menu.
See Chapter 6 "Menu bar", page 18
2 Tool bar Shows the available tools.
See Chapter 7 "Tool bar", page 19
3 Project panel Editing project data and calibration settings.
See Chapter 8 "Project panel", page 20
4 Graph panel Shows the graphic results of a calibration.
See Chapter 9 "Table panel and graph panel", page 28
5 Status bar Shows the status of the software.
6 Table panel Shows numeric results which depend on the selection in
the project panel.
See Chapter 9 "Table panel and graph panel", page 28
7 Report panel Shows the report generated after computing a calibration
model.
See Chapter 10 "Report panel", page 29

2.4 Technical data

2.4.1 Computer system requirements
The software is designed to operate with the ProxiMate™ instrument.

Operation Manual NIRWise PLUS Software 7/34

3 | Installation Büchi Labortechnik AG

3 Installation
3.1 Installing the software
Precondition:
R The windows™ passwords are known.
u Double click the file Setup.exe.
ð The software installation client start.
u Single click [Install NIRWise Plus™].
ð The software starts the installation process.

u Single click the button [Next].

u Single click the Radio button next to I accept

the terms in the license agreement.
u Single click the button [Next].

u Single click the button [Install].

u Wait until the software shows the dialog [Instal-

lationShield Wizard Completed] .
u Single click the button [Finish].

ð The software is installed.

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3 | Installation Büchi Labortechnik AG

3 Installation
3.1 Installing the software
Precondition:
R The windows™ passwords are known.
u Double click the file Setup.exe.
ð The software installation client start.
u Single click [Install NIRWise Plus™].
ð The software starts the installation process.

u Single click the button [Next].

u Single click the Radio button next to I accept

the terms in the license agreement.
u Single click the button [Next].

u Single click the button [Install].

u Wait until the software shows the dialog [Instal-

lationShield Wizard Completed] .
u Single click the button [Finish].

ð The software is installed.

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3 | Installation Büchi Labortechnik AG

Action Option Explanation

[PC’s to compute] Enter value Maximum amount of PCs used for
calculation.
Used by PCR/PLS/XLS
[PC Loading precission] Enter value Precision to maximize the variance of
the PC loadings
[Plot X-Axis as Wavenum- Enable / disable Option to show X-axis in wavenum-
bers] bers instead of nanometer.
[Sample ID repeat separator] Enter value Defines the character used as an ID
repeat.
Default ID separator is [_]
Sample named [A_1], [A_2], [A_3]
represents the same sample.
[Delete outliers] Enable / disable Outliers detected by the software are
not used for the calculation.
[Delete repeat] Enable / disable Calculating until no more outliers are
found.
[Factors by minimum maxi- Enable / disable Chooses the amount of factors based
mum residual] on the residuals, when the amount of
factors is not entered manually.
[Adjust Targets With ID] Enable / disable Makes a twofold calibration.
Enter value 1. against original target values or
laboratory reference values
2. original target values of selected
measurements are replaced by
their estimated value
This function allows to:
— balance weight of large and small
data-sets
— make optimization for e.g.
temperature variation by having
all samples but the temperature
samples adjusted after first pass
[Adjust Targets for Hierarchi- Enable / disable No function
cal calibrations]
[Maximum Number of Sam- Enter value To reduce data in large structures.
ples per Table] To use N fresh samples only.
[Create root reference] - No function
[Exclude first N composition] - No function

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Büchi Labortechnik AG Installation | 3

Edit tab

Action Option Explanation

[Autocomplete] Enable / disable no function

Save tab

Action Option Explanation

[Create Backup files] Enable / disable Auto save function.
[Create restore information] Enable / disable Time between carrying out the Auto
save function.

Expert tab
NOTE
BUCHI application support only.

3.3 License management

3.3.1 Applying for a license
NOTE
Only standard characters are allowed.

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3 | Installation Büchi Labortechnik AG

The following data is necessary for the license request:

— Article name
— Software license serial number (sticker on the cover page of the Quick Guide)
— Company name
— First name
— Last name
— Serial number (of the instrument)
— Country
— Email address
Navigation path

➔ [Help]

u Navigate to the [Help] menu.

u Single click the action [License request].

ð The display shows a dialog with the

mandatory information needed for
application.
u Enter your data.
u Tap the button [OK].

ð The dialog box closes.

u After entering all mandatory data tap the
button [OK].
ð The application file is created.
u Save the application file on your instrument.
u Send the file to registration@buchi.com.

3.3.2 Importing a license

Navigation path

➔ [Help]

Precondition:
R The license file .lic is available on the instrument.
u Navigate to the action [Import License] via the navigation path.
ð The display shows a dialog for choosing the folders on the instrument.
u Navigate to the saving folder of the license you wish to import.
u Select the file.
u Tap the button [OK].
ð The software imports the license.
u Start the software again.

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Büchi Labortechnik AG Operating the software | 4

4 Operating the software

4.1 Operating the project panel
4.1.1 Deleting an entry
u Single click on the parameter
u Press the key Delete.

ð The entry is deleted.

4.1.2 Entering a value

Red marked characters mean incomplete or wrong entry.

NOTE
Only if the corresponding checkbox is activated, the entry will be processed.

u Single click on the parameter.

u Press the key F2.

ð The display shows an entry box.

u Enter a value.
u Press the key Enter.

ð The value is saved.

4.1.3 Entering a value from a drop-down menu

NOTE
Only if the corresponding checkbox is activated, the entry will be processed.

u Single click on the parameter.

u Press the key F2.

ð The display shows a drop-down menu.

u Single click the entry you wish to use.
ð The drop-down menu close.
ð The value is saved.

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4 | Operating the software Büchi Labortechnik AG

4.1.4 Sorting entries

u Select the entry you wish to move.
u Press the key Shift.
u Press the curser key Up or Down.

ð The entry moves according to your entry.

4.2 Operating graph panel and table panel

4.2.1 Select various entries
u Press the Shift button and select with the left mouse key the table entries.

4.2.2 Zoom out

u Press the right mouse key and move the cursor
diagonal from right up to left down.

4.2.3 Zoom
u Press the right mouse key and move the
courser diagonal from left down to right up.

4.2.4 Rotate three-dimensional graphs

u Press the left Ctrl key, the left mouse key and
move the mouse.

4.2.5 Carrying out a calculation

Navigation path

➔ [Compute]

Precondition:
R All settings have been selected. See Chapter 8 "Project panel", page 20
u Single click the [Compute] menu.
ð The status bar shows the progress of the calculation.
u Wait until the software shows the result.

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Büchi Labortechnik AG Basic operations | 5

5 Basic operations
5.1 Optimizing a calibration
Precondition:
R A calibration from the ProxiMate™ with reference values is available.
R If necessary, additional data files are available in the data folder.
u Open a project. See Chapter 5.2 "Open an existing project", page 15
u If necessary, add a data file to the project. See Chapter 8.1 "Project file settings",
page 20
u Change the project selector settings according to your requirements. See
Chapter 8.2 "Project selector settings", page 20
u Change the project pretreat settings according to your requirements. See
Chapter 8.3 "Project pretreat settings", page 21
u Change the project model settings according to your requirements. See
Chapter 8.4 "Project model setting", page 22
u Carry out a calculation. Chapter 5.5 "Carrying out a calculation", page 16
u Check the results. See Chapter 9 "Table panel and graph panel", page 28
u Adjust the settings according to your needs.
u Export the calibration. See Chapter 5.6 "Exporting a calibration", page 16
u Save the project.

5.2 Open an existing project

Navigation path

➔ [File]

u Navigate to the [File] menu.

u Single click the action [Open].
u Select the project you wish to open.
u Single click the button [Open].
ð The software opens the file.
ð The project is loaded into the software.

5.3 Creating a new project (BUCHI application support only)

Navigation path

➔ [File]

u Navigate to the [File] menu.

u Single click the action [New].
ð The software shows the dialog box Save project .
u Select the save location according the rules. See Chapter 12.3 "File explanations
and folder locations", page 32
u Enter the name of the project.
u Single click the button [Save].
ð The new project is created.

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5 | Basic operations Büchi Labortechnik AG

5.4 Saving a project

Navigation path

➔ [File]

u Navigate to the [File] menu.

u Single click the action [Save].
ð The project is saved.

5.5 Carrying out a calculation

Navigation path

➔ [Compute]

Precondition:
R All settings have been selected. See Chapter 8 "Project panel", page 20
u Single click the [Compute] menu.
ð The status bar shows the progress of the calculation.
u Wait until the software shows the result.

5.6 Exporting a calibration

Navigation path

➔ [Project]

u Navigate to the [Project] menu.

u Single click the action [Export].
u Single click the button [Save].
ð The calibration is exported.
ð The existing files are moved into the History subfolder.

5.7 Exporting a graph

Precondition:
R A graphic program is available (e.g. Paint).
R A calibration was carried out. See Chapter 5.5 "Carrying out a calculation",
page 16
u Single click right in the graph panel.
u Select [Copy as Picture].
ð The graph is saved in the catch.
u Past the graph in the graphic program.

5.8 Exporting a .tsv/excel file

Navigation path

➔ [File]

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Büchi Labortechnik AG Basic operations | 5

Precondition:
R A calculation was carried out. See Chapter 5.5 "Carrying out a calculation",
page 16
u Click the table in the table panel.
u Navigate to the [File] menu according to the navigation path.
ð The Save Matric... dialog opens.
u Save the .tsv file in the requested folder.

Operation Manual NIRWise PLUS Software 17/34

6 | Menu bar Büchi Labortechnik AG

6 Menu bar
The following menus are available:
Menu Submenu / Action Explanation
[File] [New] Create a new project.
(BUCHI application support only)
[Open] Open a project.
[Open in History] Open a project from history folder.
[Merge] Merges .tsv files.
(BUCHI application support only)
[Save] Save a project.
[Save as] Save a project as.
[Save project with data] Save a project incl. all available data.
[Exit] Exit a project.
[Import NAX] BUCHI application support only.
[Export NAX] BUCHI application support only.
[Edit] [Undo] Available according to the operation.
[Cut] Available according to the operation.
[Copy] Available according to the operation.
[Paste] Available according to the operation.
[Clear] Available according to the operation.
[Select All] Available according to the operation.
[Insert] Insert row or column.
Available according to the operation.
[Remove] Delete row or column.
Available according to the operation.
[Name] Rename a column.
Available according to the operation.
[View] [Tools bar] Enable / disable the tools bar.
[Status bar] Enable / disable the status bar.
[Options] See Chapter 3.2.1 "General settings",
page 9
[Project] [Export model] See Chapter 5.6 "Exporting a calibration",
page 16
[Compute] Carrying out a calculation.
[Help] [License Request] See Chapter 3.3.1 "Applying for a li-
cense", page 11
[Installed Licenses] Shows a dialog with details about the li-
censes on this instrument.
[Import License] See Chapter 3.3 "License management",
page 11

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Büchi Labortechnik AG Tool bar | 7

7 Tool bar
Icon Explanation
Create a new project.
(BUCHI application support only)
Open a project.

Open a project from history folder.

Save a project.

No function

Cut
Available according to the operation.
Copy
Available according to the operation.
Paste
Available according to the operation.
Undo
Available according to the operation.

Operation Manual NIRWise PLUS Software 19/34

8 | Project panel Büchi Labortechnik AG

8 Project panel
The project panel shows the project in a tree structure.

NOTE
Only if the corresponding checkbox is activated, the entry will be processed.

Fig. 2: Project panel

1 Project panel

8.1 Project file settings

8.1.1 Adding a data file to a project
Precondition:
R A .tsv file is in the data folder is available. See Chapter 12.3 "File explanations and
folder locations", page 32
R A project is open. See Chapter 5.2 "Open an existing project", page 15
u Double click the action [<DblClick to load data file>].
ð The software shows the dialog Select Data File .
u Select the data file you wish to add.
u Single click the button [Open].
ð The software adds the file to the project.

8.2 Project selector settings

Navigation path

➔ [Project panel] ➔ [Selector]

The Selector allows to add further criteria to define which samples are included in
the calculation of the calibration.

8.2.1 Changing the query of the project

Defines the mask used to search the data in the data files.

NOTE
The option true and false is defined by the ProxiMate™ firmware.

The following queries are possible:

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Büchi Labortechnik AG Project panel | 8

Action Option Explanation

[Check] [true] The sample is activated.
[false] The sample is deactivated.
[Recipe] BUCHI application support only.
[Composition] BUCHI application support only.

8.2.2 Changing the target parameter

Select the property for a calibration.

The commands for target parameter follow the following syntax:

Syntax: <parameter> <min> <max> <format>
Explanation: Name of the param- Parameter range Unit and deci-
eter mal e.g. 0.00 %

8.3 Project pretreat settings

Navigation path

➔ [Project panel] ➔ [Pretreat]

8.3.1 Changing the basic pretreatment

The instrument has a diode array detector.
Every diode detects the intensity for a certain wavelength.
The diodes are distributed over the whole wavelength range.
The .tsv file contains absorbance data collected at each pixel by the detectors.
To display spectra from these single values, a spline function is applied according to
the below settings.
The commands for basic treatment follow the following syntax:
Syntax: <Spline> [#]X1 [#]X2 [#]X3 <number> <number> <number>
Explanation: Index Index A Wavelength range Wave-
of the of the string (depending on the in- length step
first last with strument configura- size
pixel pixel(s the tion)
) set(s)
of
poly-
nomial
coeffi-
cients

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8 | Project panel Büchi Labortechnik AG

8.3.2 Changing the advanced pretreatment

Mathematical pre-treatment is used to minimize artifacts and enhance the spectral
data.

NOTE
The order of the pretreatments affects the result of the calculation of the
calibration.

The following pretreatments are available:

Parameter Explanation
[MEAN] Subtracts the mean of the spectra.
[SMOOTH] Smoothing over 5 data-points along each spectrum.
[DG] 1. Number: derivative
2. Number: number of data points
3. Number: number of data points for smoothing
[SNVT] Subtracts the average and divides by the standard-deviation of the
vector.
[AVG] Calculates the average of repeated measurements.
Repeated measurements hold same sample ID.
Calculates the average of two consecutive x and y values.
The sample ID does not matter.
[OSC] Computes a model of the data that is perpendicular to the model-
ing target and subtracts it from the observations.
[NOIMAGE] No function

8.4 Project model setting

Navigation path

➔ [Project panel]➔ [Model]

8.4.1 Changing the regression method

NOTE
If a plus sign is added to the method the software will automatically select
significant wavelengths (68% Relevance) for each factor. E.g. PLS+ or RR+. A double
plus e.g. PLS++ will select 95% relevance.

The following regressions are available:

Parameter Explanation
PCR (Type) Standard PCR-Method.
PLS (Type) Standard PLS-Method.
PLS2 (Type) Standard PLS2-Method. Uses SIMPLS method where several
parameter predictions are made from a single set of regression
coefficients.

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Parameter Explanation
XLS (Type) PLS with optimized first derivative.
RR (Type) Ridge Regression (MLR).
PLS;XLS;RR (Type) Compute model using all listed methods and automatically se-
lect the best option.

8.4.2 Changing the validation

NOTE
Choose either validation or cross validation.

Validation determines the number of samples used to validate the calculation.

The following codes are possible:
Code Explanation
x Selects every x spectra for the validation.
x:y Selects y samples in each group of x samples for the validation.
x:-y Selects the last y samples in a group of x for the validation.
-x Selects the last x spectra for the validation.
ID x Selects every x spectra by ID for the validation.

8.4.3 Changing the cross validation

NOTE
Choose either validation or cross validation.

Each sample will be used for the calculation and the validation of the calibration.
Therefore, the samples are divided into groups.
Parameter Explanation
5 (CrossValidate) Divides all calibration samples into five groups.
One of the five groups will be used to validate the
calibration (20%), while the other 4 groups are
used to calculate the calibration.
The classification of the groups changes with each
calculation.
In a cycle of five calculations, each group is once
the validation group.
10 (CrossValidate) Divides the samples into 10 groups.
10% of the samples will be used for the validation
at one time.
The classification of the groups changes with each
calculation.

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8 | Project panel Büchi Labortechnik AG

Parameter Explanation
99999 (CrossValidate) Leave out one, permutations equal to number of
samples.
Only one sample will be used for the validation at
one time.
All the other samples are used for the calibration.

8.4.4 Changing the factors

Select the number of factors for the calculation.

NOTE
If the checkbox is not selected, the software selects the number of factors.

8.4.5 Changing the auto delete

Determine what samples to remove from the calibration and validation data,
according to the settings for Mahalanobis and residual.
Number <Number> <Number> <Number>
Explanation Standardized cali- Mahalanobis Standardized valida-
bration residual distance tion residual

8.4.6 Delete
Defines a sample which will not be used for the calculation (after the first calculation
when it is clear which sample does not fit the model).
u Enter the sample ID manually in the field.

or
u Copy paste the samples from the calibration plot.

8.5 Project pretreat results

NOTE
Only bold mark-up results contain data.

Navigation path

➔ [Project panel] ➔ [Pretreat]

The following results are available

Result Explanation Output Output graph
table
[Wavelengths] Table of used wavelengths + -
[SNRs] Vector of instrument serial- + -
numbers
[WLCs] Vector of instrument wave- + -
length calibrations
[Means] Table of spectral means for + -
each data-set

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Result Explanation Output Output graph

table
[Targets] Reference values + -
[OSC] No function + -
[Variations] Matrix of variance for each + -
data-set

8.6 Project model results

NOTE
Only bold mark-up results contain data.

The results are shown in the graph panel and/or in the table panel. See Chapter 9
"Table panel and graph panel", page 28
Navigation path

➔ [Project panel] ➔ [Model]

The following results are available:

Result Explanation Output Output Graph
table
Wavelengths Vector of the used wave- + -
lengths.
Indexes List of sample indexes. + -

IDs List of sample IDs. + -

Center Average of all reference val- - -

ues.
Target List of reference values.

Zero Table of mean spectra. + -

Observations Shows the spectra included +

in the calculation and valida-
tion of the calibration.
(only spectra with reference
values set as true and from
selected data files are shown
here)

ObservationsZ Shows spectra to find areas +

(=Observation with high amount of spectral
Zero) information.
The mean spectrum is sub-
tracted from each spectrum.

Operation Manual NIRWise PLUS Software 25/34

8 | Project panel Büchi Labortechnik AG

Result Explanation Output Output Graph

table
Weights Matrix of projected values. +
Represents extracted fea-
tures of the spectra.
(e.g. for PLS, the correlation
between spectra and refer-
ence values; for PCR, maxi-
mized the variance of the
spectra)
Loads Describe the correlation be- + +
tween original spectra and
scores.
Scale Standard deviation of the + -
scores.
Regressions Weights multiplied by the + +
standard deviations of the
spectra (by wavelengths/col-
umn).
Press Visualizes the change of the +
SEC and SECV with the
amount of factors.
For optimizing the number
of factors.

Scores Matrix of projected spectra, +

as defined by the weights.
Contains information on the
estimations of the reference
values based on the used
number of factors.
For identifying groups of
samples.
If there is more than one
group, change the calibra-
tion.
Scores Scaled Table of standardized scores +
obtained by dividing the
scores by the scales.

26/34 Operation Manual NIRWise PLUS Software

Büchi Labortechnik AG Project panel | 8

Result Explanation Output Output Graph

table
Mahalanobis The Mahalanobis is a mea- +
sure of spectral similarity be-
tween the measured spec-
trum and the dataset used in
the calibration.
For identifying outliers.

Residuums The (Euclidean) distance of +

the given spectra to the re-
constructed spectra.

Bias A bias is a constant value. + -

This value is added to the re-
sult of a prediction to cor-
rect a constant deviation be-
tween predicted values ​and
reference values.
Estimates Predictions based on calibra- +
tion.

Skew No function - -

SkewBias No function - -

Residuals Difference between refer-

ence and estimated values.
CVEstimates Predictions based on the cal-
ibration during cross-valida-
tion executions.
CVResiduals Difference between refer-
ence values and CVEsti-
mates.
TEstimates Estimates per sample.

TResiduals Residuals per sample.

Operation Manual NIRWise PLUS Software 27/34

9 | Table panel and graph panel Büchi Labortechnik AG

9 Table panel and graph panel

The table panel and the graph panel are showing the results of the calculation.

1 2
Fig. 3: Results
1 Table panel 2 Graph panel

NOTE
A selected table entry in the table panel is highlighted in the graphic in the graph
panel. See Chapter 8.5 "Project pretreat results", page 24 and Chapter 8.6 "Project
model results", page 25

28/34 Operation Manual NIRWise PLUS Software

Büchi Labortechnik AG Report panel | 10

10 Report panel
The report panel shows report data about the calibration.

Fig. 4: Report panel

The data is exported together with the calibration export.

Operation Manual NIRWise PLUS Software 29/34

11 | Troubleshooting Büchi Labortechnik AG

11 Troubleshooting
Problem Possible cause Action
Computation error The project contains no u Check if there is a data file
data. attached to the project
(project window, file).
u Check if the directory of the
data file is still correct by
clicking on it.
u If message says [file not
found], double click on data
file and load it again from the
correct directory.
No data selected. u Check if data file contains
reference values by clicking on
the file in the project window.
u If so, check if ‘Check’ is set to
‘True’ for samples exhibiting
reference values.
Too few data. u Less than three reference
values in one of the data files.
Wrong results The wavelength range is out- u Press abort and check if the
side the range of available wavelength range in the
data. chosen spline (project window,
pretreat) fits the
measurements.

30/34 Operation Manual NIRWise PLUS Software

Büchi Labortechnik AG Appendix | 12

12 Appendix
12.1 Explanation of terms
Term Explanation
Chemometrics The interpretation of spectral data to determine chemical
composition with the use of mathematical and statistical
methods.
Regression Solving an equation for its unknowns.
Regression methods The mathematical or procedural way by which the equa-
tion is determined.
Multiple Linear Regres- Is a method of solving equations where you have many
sion variables that in a linear combination represent the target.
Various methods are used depending on numerical and
stability properties of your data, SVD (Singular value de-
composition) or RR (Ridge Regression).
Principal Component Re- This method is a combination of data-reduction and Multi-
gression ple Linear Regression, where the data is approximated by
a fewer number of variables that are later used to solve
the equation.
Partial Least Squares This method is similar to the Principal Component Regres-
sion though the eigenvectors are calculated to maximize
the covariance to the target / target residuum.
Mahalanobis Orthonormal distance of a sample relative to its multivari-
ate structure.
Standard -deviation, -er- Standard deviations are used to determine the quality of a
rors model. Given a normal distribution the value represents
the spread of 68% of the population examined.
Standardized residuals Divide the individual residual with its population standard
deviation. <1 = 68%=GOOD, <2=95%=OK, <3=99%=QUES-
TIONABLE, >3=WRONG!
Pre-treatment Pre-treatments are mathematical reformatting functions
of the original measured signal.
These pre-treatments are needed to e.g. cancel particle
size effects, remove baselines etc.

12.2 List of abbreviations

Abbreviation Explanation
MLR Multiple Linear Regression
PC Principal Component
PCR Principal Component Regression
PLS(R) Partial Least Squares
XVAR Data Set Observation Variation
XCVAR Calibration-set observation variation

Operation Manual NIRWise PLUS Software 31/34

12 | Appendix Büchi Labortechnik AG

Abbreviation Explanation
XVVAR Validation-set observation variation
SEC RMS of calibration residuals
CMAX Maximum calibration residual
SECV RMS of cross-validation residuals
CVMAX Maximum cross-validation residual
SEP RMS of validation residuals
VMAX Maximum validation residual
QVAL Standardized ratio of residual when in and outside of calibra-
tion-set. (negative if outside yields lesser residual than in)
N Number of instances
X Observations
Y Target
XLS An extension of Partial Least Squares; to only use derivative in-
formation in the data. Replaces Partial Least Squares with de-
rivative pretreatment.
Press Predicted Residual Error Sum Square
The difference between the predicted values and the original
reference values.
RMS Root mean square

12.3 File explanations and folder locations

NOTE
Hidden folders
By default settings the following folder locations are hidden.
u Start the software [Windows Explorer] on the instrument.
u Navigate to folder options via the following navigation path: View ➔ Folder
Options ➔ View
u Activate the function [Show hidden files, folders and drives].

Explanation Type Folder

Calibration files .cal C:\ProgramData\BUCHI\NIR-
Wise\Calibrations
Data files for calibration .tsv C:\ProgramData\BUCHI\NIR-
Wise\Calibrations\Data
Device specific data files for cali- .tsv C:\ProgramData\BUCHI\NIR-
bration Wise\Calibrations\Local
Manually exported files with dif- diverse C:\ProgramData\BUCHI\NIRWise\Ex-
ferent content port\Data
LIMS system files .xml C:\ProgramData\BUCHI\NIRWise\Ex-
.csv port\LIMS

32/34 Operation Manual NIRWise PLUS Software

Büchi Labortechnik AG Appendix | 12

Explanation Type Folder

License request file .xml C:\ProgramData\BUCHI\NIRWise\Ex-
port\LicenseRequests
External References .brf C:\ProgramData\BUCHI\NIR-
Wise\References
Measurement Reports .xls / .pdf C:\ProgramData\BUCHI\NIRWise\Re-
ports
System Test Reports .pdf C:\ProgramData\BUCHI\NIRWise\Re-
ports\SystemTests
Measurement report templates .xls C:\ProgramData\BUCHI\NIR-
Wise\Templates
Licenses .xml C:\ProgramData\BUCHI\LicenseMan-
ager\License
History files for NIRWise Plus diverse C:\ProgramData\BUCHI\NIR-
Wise\Calibrations\Local\History
Report from latest calibration .rtf C:\ProgramData\BUCHI\NIR-
Wise\Calibrations
NIRWise Plus project file, con- .prj C:\ProgramData\BUCHI\NIR-
taining all .tsv files and the set- Wise\Calibrations
tings for the calibration

Operation Manual NIRWise PLUS Software 33/34

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