Preface

The LabSolutions IR software is one component of the LabSolutions software package and is used with the
Shimadzu's Fourier Transform Infrared Spectrophotometer series to control the instrument and perform data
analysis.
The operation manual for the LabSolutions IR software comprises four volumes including this manual. This quick
guide briefly introduces the LabSolutions IR software from startup through to initial operation.
For more details on usage, refer to the corresponding operation manual. Contents
•• Installation and This manual explains software installation, troubleshooting, and environment
Maintenance Manual settings.

•• Management Manual This manual explains how to use the management function and validation Software …… 2
software.

•• Basic Operation This manual explains specifically how to perform basic operations using the
Manual software.
Spectrum …… 4

•• Quick Guide This quick guide briefly introduces software startup through to initial operation.
Quantitation …… 6
1.Creating a Calibration Curve
Quick Guide Notation
Emphasizes additional information that is provided to ensure the proper use of
Quantitation …… 8
@@@@@ this product.
2.Determining Quantities in Unknown Samples

***** Indicates information provided to improve product performance.

Photometric ……10
^^ Indicates the location of related reference information.

Postrun / View ……12

NOTICES
••If the user or usage location changes, ensure that this Instruction Manual is always kept together with the
product.
Manipulation …… 14
••Information in this manual is subject to change without notice and does not represent a commitment on
the part of the vendor.

••Any errors or omissions which may have occurred in this manual despite the utmost care taken in its Search ……16
production will be corrected as soon as possible, although not necessarily immediately after detection.

••All rights are reserved, including those to reproduce this manual or parts thereof in any form without
permission in writing from Shimadzu Corporation.
Library Creation and Editing ……18
••The contents of the hard disk of the personal computer may be lost as the result of an unforeseen accident.
Always create a backup to protect critical data from such accidents.

•• Replacement parts for this product will be available for a period of seven (7) years after the product is Report Template Creation ……20
discontinued. Thereafter, such parts may cease to be available.
Note, however, that the availability of parts not manufactured by Shimadzu shall be determined by the
relevant manufacturers.

••O riginal version is approved in English.

Easy Macros ……22
© 2012 Shimazdzu Corporation. All rights reserved.

Dec. 2012

1
Software Shimadzu offers the following three software versions in the LabSolutions IR series.
This quick guide uses the file management version of LabSolutions IR to explain operation.

Software
LabSolutions IR LabSolutions DB IR LabSolutions CS IR

Edition File management edition Database edition Client server edition

Data management method Measured data files are saved and managed in folders on the PC. Measured data files are saved and managed in the LabSolutions database.
The existence of data files can be checked using Windows Explorer. The existence of data files cannot be checked using Windows Explorer.

Data references The software references files in folders or drives on the PC. The software references files in the database.

Transferring LabSolutions IR data between Transfer of files Loading via import

PCs (Data can be either copied to a local destination using the data file export function or downloaded from the database manager.)

LabSolutions database Unavailable Available Available

(The database resides on a local PC) (The database resides on a server or local PC)

CLASS-Agent database Available (Option) Unavailable

(The contents of the CLASS-Agent database can be transferred to the LabSolutions database.)

User management Available Available

Authorized group management Available Available

Project management Unavailable Available

Standalone / network Either can be used.

(LabSolutions IR data can be viewed using the database
Either can be used. Only the standalone configuration can be used. manager on a PC set up for viewing purposes. Note that
LabSolutions IR must be installed on the PC used
for viewing.)

Data backup Performed on a file-by-file basis using Windows Explorer. Performed for each database.

Startup method LabSolutions IR icon, LabSolutions icon LabSolutions icon

2 3
Spectrum This section explains the general spectrum program procedure for samples.

11 Startup 22 Initialization
2 111Check that power is supplied to the FTIR.
222
Input
入力
Select [Initialize].

A green rectangle ( ) is displayed in the status monitor.

"Initialization is succeded." is displayed in the log.

1 4
Double-click
クリック 3 Click
クリック

Spectrum
Click
クリック

55 Perform Background
Measurment
33 Set Scan Parameters
111 Set the background sample.
111
222
Click the [Data] tab.
Click [BKG Scan].
A background spectrum is displayed.
222 Set scan parameters such as the number of
scans and resolution.

66 Measure the Sample

111 Click [Measurement]. 44 Enter a Filename
and Sample Information
222 Set the sample.
111 Enter a filename.

333 Click .
A spectrum of the sample is displayed.
222 Enter the sample information.

77 Postrun
Perform operations including printing, searching, and
manipulation with respect to spectra.
^^ See "Postrun/View" on pages 12 to 13

4 5
 This section explains how to create a calibration curve that is required for quantitation of unknown samples.
Quantitation 1.Creating a Calibration Curve Calibration curve creation requires a standard sample spectrum measured using spectrum program in absorbance mode
to be saved in advance.
④ダブルクリック

11 Startup 55 Create a Calibration Curve

2 Input
入力
111Click [Calibration].
If a saved calibration curve A calibration curve is displayed.
already exists, proceed to
step 2 in "2. Determining
Quantities in Unknown

1 3 4 Click
クリック
Samples" on page 8 66 Set Scan Parameters
111Click the [Scan parameters] tab.
Double-click
クリック Click
クリック

222 Click [Settings].

22 Initialization The [Instrument Parameters] window is displayed.

Quantitation
333 Set scan parameters such as the number of scans
111Check that power is supplied to the FTIR. and resolution.

222 Select [Initialize]. 444 Click [OK].

"Initialization is succeded." is displayed in the log.

77 Save the Calibration Curve

1.Creating a Calibration Curve

33 Create
Table
a Standard Sample
111Click [Save Calibration Curve].
111Click [Import]. 222 Enter a filename and click [Save].

The [Import Spectrum] window is displayed.

222 Select the standard sample spectrum and click

Continues from step 3
in "2. Determining Quantities in Unknown Samples"
[Import].
on page 9

333 Click [Close] to close the [Import Spectrum]

window.
8
444 Enter the concentration into each row.
Click
クリック

3 4 Click
クリック
Click
クリック
1 5 Select
Input
入力 選ぶ
7 Click
44 Set Calibration Curve Parameters
クリック

111 Click the [Calibration Curve] tab. 2 Configure

222 Click [Settings]. settings

The [Edit calibration curve] window is displayed.

333 Set the calibration curve parameters.

Enter a
波数を入力
6
The input procedure is shown to the right.
wavenumber
444 Click [OK]. 9 Configure
設定settings

6 7
Quantitation 2. Determining Quantities in Unknown Samples This section explains quantitation of unknown samples using calibration curves and how to calculate and assess the
measurement results of unknown samples. A calibration curve must be measured and saved in advance.

Proceed from here when continuing from step 7

in "1. Creating a Calibration Curve" on page 7

11 Startup 22 Load a Calibration Curve 33 Prepare the File

^^ See "Quantitation 1. Creating a
Calibration Curve" on page 6
111 Click [Load Calibration Curve].
111 Click .
The [Open] dialog box is displayed. file specification dialog box is displayed.

222 Enter the filename and click [Open]. 222 Enter the name of the quantitative data file and
The calibration curve is displayed. click [OK].

77 Post-processing
111Click the [Equation] tab.
44 Prepare
Table
the Unknown Sample
222 Click [Edit].

Quantitation
The [Equation setting] window is displayed.

111 Click [Insert Line].

333 Set an equation.
222 Enter the spectrum name (mandatory) and The procedure is shown below.
sample information.
Selecting multiple sample cells and clicking [Edit All]
5 Click
クリック
allows collective input in the [batch sample information

2. Determining Quantities in Unknown Samples

input] window.
1 Click
クリック
2 Select
選ぶ 4 Click
クリック

55 Perform
Measurement
Background

111Set the background sample. Enter式を入力

an equation
3

222 Click .
A background spectrum is displayed.

66 Perform Quantitative Measurement

of the Unknown Sample
111Set the unknown sample.
222 Click . 88 Rcalculation
111
A spectrum is displayed.
When measurement is complete, concentrations are Click [Calculation].
displayed in the unknown sample table. The result is updated to the unknown sample table.

8 9
Photometric This section explains how to scan intensity (such as absorbance and transmittance) as well as peak height and area at specified positions
(wave numbers and wavelengths) on a spectrum. A variety of calculations can be performed using the scanned values.

11 Startup

2 Input
入力

44 Set Scan Parameters

1 4
111Click the [Scan parameters] tab.
Double-click
クリック
3 Click
クリック
Click
クリック
222 Click [Settings].
The [Instrument Parameters] window is displayed.

22 Initialization 333 Set scan parameters such as the number of scans

111Check that power is supplied to the FTIR.

and resolution.

222 Select [Initialize].

444 Click [OK].

"Initialization is succeeded." is displayed in the log.

55 Prepare the File

33111Set an Equation

Photometric
　 　 　 　

111 Click .

111 Click the [Equation] tab.

A file specification dialog box is displayed.

222 Click [Edit]. 222 Enter a name for the photometric data file and click
[OK].
The [Equation setting] window is displayed.

333 Set an equation.

66 Prepare the Sample Table

The input procedure is shown below.

5
111
Click
クリック
Click [Insert Line].

1
222 Enter the spectrum name (mandatory) and sample
Click
クリック information.
2 Select
選ぶ Selecting multiple sample cells and clicking [Edit All] allows
4 Click
クリック collective input in the [batch sample information input]
window.

88 Measure the Sample 77 Perform Background

Measurement
111Set the sample. 111 Set the background sample.
Enter a 3
222
波数を入力
wavenumber Click .
When measurement is complete, the photometric results
222 Click .
background spectrum is displayed.
are displayed in the sample table.

10 11
Postrun / View This section explains the functions for displaying data, peak pick, zooming data on screen,and overlaying data on the vertical axis.

11 Startup ṲṲWhen Performing Postrun from Measurement Programs

@@@@@
2 Input
入力 •• The measurement programs that allow postrun are
spectrum program, time course program, and mapping
program.

•• [Chemometric] and [Edit Library] cannot be selected in

the windows of each measurement program.
Click
クリック
1 Double-click
クリック 3 4
Click
クリック Click
クリック

22 Postrun
ṲṲChemometrics
Display data for postrun.
^^ Refer to "Chapter 10 Chemometric Quantitation" in LabSolutions
IR INSTRUCTION MANUAL (Basic Operation Guide)

ṲṲPrint / Print Preview

Data can be printed using the specified report
ṲṲManipulation
template. ^^ See "Manipulation" on pages 14 and 15

*****
ṲṲSearch / Edit Library

Postrun / View
•• When printing with a report template,
click [Print Preference] on the [Tool] menu.
^^ See "Search" on pages 16 and 17
•• When printing with a different report template,
click [Print with Template] on the [File] menu. See "Library Creation and Editing" on pages 18 and 19

ṲṲView Print / View Print Preview ṲṲZooming Spectrum

Select the information for printing in the [Viewprint 111Drag on the graph window to create a
Settings] window. quadrilateral.
　　
222 Click the desired position to magnify.
The display is magnified.

ṲṲPeak Pick *****

111Click the [Peak Pick Table] tab. •• The spectrum can be zoomed in or out automatically by
clicking [Autoscale] on the right-click menu.

222 Click at the lower left and select [Auto Cursor].

A red line is displayed in the graph window. ṲṲPoint Pick
•• Return the spectrum to its original size by clicking
[Full view] on the right-click menu.

333 Drag and drop the red line onto the loading position. 111Click the [Point Pick Table] tab. 333 Drag and drop the red line onto the loading position.
ṲṲ Joining
222
Peak point data is displayed in the peak table. The coordinate values of the point are displayed in the point

444
Click at the lower left and select [Cursor].
111Click [Join All] on the [Window] menu.
pick table.
Click to confirm. A red line is displayed in the graph window.

444 Click to confirm.

All currently displayed data is shown in an overlaid state.

12 13
Manipulation This section explains how to perform manipulation for peak pick and difference spectra.
^^ For details on other manipulation, refer to "Chapter 8 Manipulation" in LabSolutions IR INSTRUCTION MANUAL (Basic Operation Guide).

11 Preparation
111Display the spectrum required for manipulation in 222 Display the relevant manipulation window.
the display window for the relevant measurement
program or postrun window.

***** ṲṲDifference Spectrum

The measurement programs that allow manipulation
are spectrum program, time course program, and 111 Select the target spectrum from the tree view.

mapping program.
222 Click [Send to Source] on the right-click menu. 555 Select [Subtract 2 data] under [Method].

333 Select the reference spectrum from the tree 666 Click [Calc].
view. The result of calculation is displayed.

Click here
444 Click [Send to Reference] on the right-click 777 Click [OK].
ピーク検出を Click here to calculate
差スペクトルを求める場合はここをク menu. The result of calculation of the spectra is saved.
to detect peaks
する場合はここをクリック a difference
リックspectrum
22
The selected spectra appear overlaid.
Manipulation

ṲṲPeak Pick
111 Set the peak pick parameters on [Parameter].

222 Click [Calc].

The result of peak pick is displayed.

Manipulation
14 15
Search This section explains how to search for the spectrum.

11 Preparation 55 Post-Search Processing

111Display the spectrum to be searched 222 Display the search window.

ṲṲJoin ṲṲSubtraction
in the display window for the relevant
measurement program or postrun window. Click
クリック 1 Click [Join] to display the search target spectrum Click [Difference Factor] to calculate the difference
overlaid with the spectrum selected in the hit list. spectrum of the search target spectrum and the
***** spectrum selected in the hit list.
The measurement programs that allow searching
are spectrum program, time course program, and
2 Select
選ぶ
mapping program.

111Adjust the factor.

222 Click [Done].
The difference spectrum is saved to the spectrum.

*****
Return to the original search results display by
clicking [Join] or [Difference Factor] again.

Search
66 Saving
111 Click [Fix search result].
The search results are saved.

22 Select a Library
111 Click the [General] tab and click [Add]. 77 Close
The [Select Libraries] window is displayed. 33 Select an Algorithm 111
222 Select a file and click [Open].
111 Click the [Spectrum] tab.
44 Execute the Search Click [Close].
Return to the search window.

222 111 222

The library is added to the list.
Select [DiffDerive] or [CorrDerive] from the Click [Spectrum Search]. Click [View].
[Algorithm] list. The search results are displayed. Search exits.

16 17
Library Creation and Editing This section explains how to insert spectra to a library. This allows searching of spectra inserted in the library.

11 Startup 22 Preparation 33 Create a Library

^^ See "Postrun / View" on page 12
111Display the spectrum to be inserted 222Display the [Edit Library] window. 111 Select [New].
to a library. The [Create User Library] window is displayed.

Click
クリック
1
222 Enter information for the library and click [OK].
A new edit library window is displayed.

2
44 Edit the Library
Select
選ぶ

@@@@@
Commercial libraries cannot be edited.

ṲṲAdding a Spectrum
111 Select a spectrum from the tree view.

222 Click [Insert into Library] on the right-click menu.

A message is displayed.

333 Click [Yes].

The selected spectrum is added to the spectrum list.

ṲṲDeleting a Spectrum

Library Creation and Editing

111 Select the spectrum for deletion in the spectrum list.

222 Click [Delete] on the right-click menu.

A message is displayed.

333 Click [Yes].

The selected spectrum is deleted from the spectrum list.

ṲṲEditing a Spectrum
111 Double-click on the spectrum for editing in the spectrum list.
A message is displayed.

222 Click [Yes].

The [Edit Spectrum Information] window is displayed.

333 Click [OK] after editing is complete.

The spectrum is updated in the spectrum list.

18 19
Report Template Creation This section explains how to arrange LabSolutions IR data and information in order to create a template for printing.

11 Prepare Data 44 Registration

111Display the data for printing in the relevant 222 Display the edit print format window. Printing can be made easier by registering created
report templates in advance.
2
Select the file for allocation
割り当てるファイルを選ぶ
measurement program window or postrun
window.
Click
クリック
111Click [Print Preferences] on the [Tool] menu.
The [Print Preference] window is displayed.
3
222 Register the report template.
Click
クリック

The registration procedure is shown to the right.

Select the item

forallocation
for allocation
1
Click
クリック
4
22 Select an Item
111 Drag and drop the selected item
into the report window.

222 Move the cursor to adjust the size

and then click. 55 Print
333 Adjust the overall layout.
111Select [Print Preview].
***** The print preview window is displayed.

•• Items in the report layout window can be moved by

dragging them.
222 Select [Print] in the print preview window.
The [Print] window is displayed.

333
•• Items can be enlarged or reduced by dragging a
point on the frame that contains them in the report Set each item and click [OK].
layout window.

*****
Select [Print] in the edit print format window when

Report Template Creation

printing without checking the output using print

33
preview.
Check Properties
Select
Click on an item in the report layout window to
Drag and drop
display information on the item in the properties
window.

20 21
Easy Macros This section explains how to arrange a sequence of operations in order beginning with LabSolutions IR startup and register the sequence
as a macro program.

11 Startup
55 Registration
2 Input
入力
Easy macros can be registered to the following location.

ṲṲLauncher
1
111Click launcher's icon.
Double-click
クリック 3 4 The [Configuration] window is displayed.

222
Click Click
クリック
クリック
Click the [Macro] tab and click [Add].
The [Edit Macro] window is displayed.

22 Select Macro Items 333 Enter a title, comment, and filename and click [OK].
The macro is added to the list.

444
Drag and drop command items into the edit macro
sequence window in the order of execution. Click [OK].
The macro is allocated to a launcher button.
@@@@@
Always start the sequence with [Program Start] and end ṲṲPostrun Main Toolbar
111Start the postrun program.
the sequence with [Program End].

***** ^^ See "Postrun / View" on page 12

is displayed at the insertion position after a second

item is added. 222 Click under [Easy Macro] and select [Add Macros].
The [Macro List] window is displayed.

333 Click [Add].

The [Macro] window is displayed.

444
Select

33 Macro Sequence Check Drag and drop Enter a macro name and filename and click [OK].
The macro is added to the macro list.

111Click [Check]. 555 Click [OK].

The [Information] window is displayed. The macro is allocated to a registered macro button on the main toolbar.

222 Click [OK].

44 Saving 66 Execution

Easy Macros
111
The following procedure explains execution
Select [Save as]. from the launcher.
The [Save As] dialog box is displayed.
111Click the launcher icon.
222 Enter a filename and click [Save]. The [Macro Execute] window is displayed.

222 Click [run].

22 23