Agilent MicroLab Software

Operation Manual
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 Contents
1 Introduction 7
Supported Operating Systems 8
Supported Instruments 8

2 MicroLab Mobile 9
Connecting the PDA to the instrument for Bluetooth Communication 9
Logging on for the first time 11
Software IQ on 4300 Handheld FTIR 12
Managing users 13
Adding 13
Role definitions 14
Common icons 15
Home screen 15
Status 15
Start 15
Method 16
Reference Method 16
Log Off 16
Lock 16
Menu 16
Method screen 17
Methods list 18
Activate 18
Editing 18

3 MicroLab PC 19

3 Agilent MicroLab Software Operation Manual

 Contents

Home screen 19
Status 19
Logoff 19
Lock 19
Previous Results 20
Advanced Features 20
Methods 20
Editing 21
Multivariate method transfer from GRAMS PLS/IQ to MicroLab PC 28
Exporting the PLS/IQ *.CAL file to ASCII 28
Generating the method file 28
MicroLab quantitative model transfer from MicroLab Expert to MicroLab
PC 30
Using Pre-Sample Alignment Check 31
Transferring edited methods to MicroLab Mobile 32
Using MicroLab Lite Synchronize 32
Copying via My Computer 33
Moving files in a 21 CFR part 11 enabled environment 34
System Check 34

4 MicroLab Quant 35
Home screen 35
Logoff 36
Lock 36
Start New Model 36
Import Models 40
21 CFR Part 11 Features 41
21 CFR part 11 41

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E-Sign 41

5 MicroLab OQ 43
Operational Qualification (OQ) 43
Diagnostic 43
Performance Validation 44
Perform the OQ 44
OQ Report 45

6 MicroLab with 21 CFR Part 11 47

SCM 47
SDA 48
21 CFR Part 11 Software Components in MicroLab 49
Lock 49
E-sign 49
Reason for Change 50
21 CFR part 11 51

7 Measuring Samples 53
Cleaning the sample interface 53
Collecting a background measurement 54
Collecting the sample measurement 54

8 Reviewing Results 57
MicroLab Mobile 57
Results screen 57
Handling data 57
Previous results 59
MicroLab PC/MicroLab Lite 60

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Results screen 61
Importing spectra into GRAMS 64
MicroLab Report Creation 65
Assigning a Report Template to a Method 65
Creating a new Report Template 65

9 Updates and Troubleshooting 69

Firmware update 69
Troubleshooting 69
Initialization failure 69
Report template creation failure 70
Gain changes did not save 70
Database access issues 70

Appendix A: MicroLab File Type 71

Agilent MicroLab Software Operation Manual 6

 Introduction

1 Introduction
Supported Operating Systems 8
Supported Instruments 8

The Agilent MicroLab software suite is designed to run Agilent 4100 ExoScan,
4200 FlexScan, 4300 Handheld FTIR, 4500 Series, 5500 Series and Cary 630 FTIR
spectrometers. The software is available in two different packages:
MicroLab FTIR Software, and MicroLab Mobile Software.
MicroLab FTIR software package consists of the following four modules:
 MicroLab PC
 MicroLab Quant for quantitative method development
 MicroLab OQ for operational qualification
 MicroLab Lite for data review and method development

MicroLab Mobile software package comes with the following:

 MicroLab Mobile
 MicroLab FTIR software package

NOTE MicroLab Mobile software package is only applicable with 4300 Handheld FTIR and
instruments that used to ship with a handheld PC (PDA): Agilent 4100 ExoScan,
4200 FlexScan and 4500 Series.
Agilent no longer ships PDA with these instruments.

MicroLab FTIR software package is 21 CFR Part 11 compliant in MicroLab Pharma

Software package.
The MicroLab software packages provide similar functionality and structure, with
the following exceptions:
 Methods cannot be edited on the MicroLab Mobile software.
 Data cannot be collected on the MicroLab Lite software.
 An instrument must be connected to run the MicroLab PC and MicroLab Mobile
software.
The software is designed to be easy to use for both advanced and novice users,
with menu-driven screens and instructions to walk users through analyses.

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 Introduction

The software incorporates a user logon; each user has defined ‘roles’ that are
assigned by the administrator. These roles enable administrators to limit the
methods and actions allowed for lower level users.

Supported Operating Systems

 The MicroLab PC and Lite Software can be used on the following operating
systems:
 Windows 7 Pro/Enterprise 64-bit SP1
 Windows 10 Pro/Enterprise 64-bit
 English, Japanese, and Simplified Chinese
 MicroLab Mobile requires the Windows Mobile 6.0 or higher.
 The 4300 Handheld FTIR requires Windows CE 6 installed on the 4300
Handheld FTIR's integrated CPU.
 The 4500 Portable FTIR is supported on the Getac RX-10 tablet with English
Windows 10 Pro 64-bit.
 MicroLab 21 CFR Part 11 Pharma Software can only be used with the following
English only operating systems:
 Microsoft Windows 7 Pro or Enterprise 64-bit SP1
 Microsoft Windows 10 Pro or Enterprise 64-bit operating systems
 MicroLab 21 CFR Part 11 Pharma Software cannot be used with:
 Microsoft Windows 7 Pro or Enterprise 32-bit SP1
 Microsoft Windows 10 Pro or Enterprise 32-bit operating systems
 Operating systems other than English

Supported Instruments

This software build is suitable for use with the Agilent Cary 630, 4100 ExoScan,
4200 FlexScan, 4300 Handheld, 4500 Portable and 5500 Compact FTIR
instruments.

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 MicroLab Mobile

2 MicroLab Mobile
Connecting the PDA to the instrument for Bluetooth Communication 9
Logging on for the first time 11
Software IQ on 4300 Handheld FTIR 12
Managing users 13
Common icons 15
Home screen 15
Method screen 17

To install or upgrade your software, see the MicroLab software installation

instructions provided with the software.

NOTE MicroLab Mobile software package is only applicable with 4300 Handheld FTIR and
instruments that used to ship with PDA: Agilent 4100 ExoScan, 4200 FlexScan and
4500 Series.

Connecting the PDA to the instrument for Bluetooth

Communication

NOTE This section is only applicable to Agilent 4100 ExoScan, 4200 FlexScan and 4500
FTIR Series instruments.

1 To configure the Bluetooth connection between the instrument and the PDA,
click on the Bluetooth icon from the home page. If “flight mode” is enabled,
disable it. Click on the Bluetooth bar to turn the Bluetooth Communication on if
it is not already in the “ON” mode.
2 From the Menu, choose Bluetooth Settings.
3 In the Devices tab, clear any devices by selecting the device with the Stylus and
holding it in place until the menu appears. Then click Delete.

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 MicroLab Mobile

4 Once the devices are cleared, click on Add a New Device. Wait for the list of
Bluetooth enabled devices to appear and select the appropriate device. Click
Next at the bottom of the screen.
5 The connection with the handheld devices requires a universal passcode. The
passcode required is 7890. Enter this value and select Next. The system will
then test the connection to the portable FTIR Device, and add the device.
6 Once the device is added, select Advanced and ensure that the Serial Port
configuration box is checked. The box defaults to unchecked, and must be
turned on in order for the device to work properly. Click Save.
 The advanced option only appears right after the connection. If it
disappears and returns to the device tab, select the device just connected
by clicking on it with the stylus. This will bring you to the Advanced Portion
above for the serial port communication setting.
7 Once the serial port has been set, select the COM Ports tab at the bottom of the
Bluetooth settings screen.
8 Select New Outgoing Port. Select the device just added to the Bluetooth
communication configuration and click Next.
9 The default COM Port for version 4.0 and later of MicroLab Mobile is COM 1.
Set the COM Port to COM 1 and UNCHECK the Secure Connection box. Once
you have done this, select finish in the bottom section of the screen.
 If there is a communication issue with the COM Port selected, the PDA will
alert you via an error message. The COM Port default for communication
can be changed via communication file for the portable/handheld device.
Please contact your Agilent support personnel if additional installation
instructions are needed to change the COM Port settings.
10 This will bring you back to the initial Bluetooth setting Configuration screen.
Click OK in the upright corner and close any programs open until you return to
the main home screen.
11 Choose the Start Menu and MicroLab Mobile should appear as a selection.

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 MicroLab Mobile

Logging on for the first time

To log on to MicroLab Mobile for the first time:

1 Handheld and embedded PCs shipped with the Agilent 4100 ExoScan FTIR and
Agilent 4500 Series FTIR systems are supplied with a shortcut to the MicroLab
Mobile software installed in the Start menu. To start the software, click Start
then click the MicroLab Mobile icon. The software can also be started by
browsing to My Device\Program Files\MicroLab Mobile and clicking the
MicroLabMobileEX.exe icon or selecting Programs from the start menu and
selecting the appropriate icon there.
The Agilent 4300 Handheld FTIR is shipped with MicroLab Mobile preloaded in
the embedded computer. MicroLab Mobile will automatically start when the
4300 Handheld FTIR is turned on.
2 The software will launch and display a message indicating that an initial
synchronization is required. This synchronization will upload the profiles
created in SCM (for 21 CFR Part 11 enabled software) and all methods in the
Public Mobile Methods folder to the PDA or embedded computer. See page 34
for information on moving files in a 21 CFR Part 11 environment.
3 Open MicroLab Lite on the PC and log in.
 For PDA connection, ensure that Windows Mobile Device Center is installed
on the PC. Install the app from the MicroLab software installation disk.
4 Connect the communications cable from the PDA or embedded computer to
the PC.
5 If the synchronization is not triggered automatically, click Advanced Features
and then Synchronize.
6 Click New.
7 Click Get Connected Device Name. The device name will appear in the field.
8 Click Browse and then navigate to the Public Mobile Results folder. All data
collected will be saved to this folder.
9 Click OK.
10 Click Sync and then Yes on the displayed message to begin synchronization.
11 Click OK once the synchronization is complete.
12 On the PDA or embedded computer, re-launch MicroLab Mobile and then log in
when the Security screen is displayed. You will use the same log in credentials
that were created using MicroLab Lite or PC. The system should then display
the Home Screen.

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 MicroLab Mobile

For 21 CFR Part 11 environments: Login with a profile that has the MicroLab
Mobile privilege. Enter the appropriate user name for the profile created in SCM.
The Groups and Projects fields will populate automatically. Enter the password
and then click Login.

NOTE Both the user name and password are case-sensitive.

When MicroLab Mobile 21 CFR Part 11 is used, passwords must be alpha numeric
only. Do not use special characters such as $, @, and so on.
It is recommended to log in to either MicroLab Mobile or MicroLab Lite, but not both
at the same time with the same Profile when the handheld device is connected to
the PC.

Software IQ on 4300 Handheld FTIR

NOTE This section is only applicable to the Agilent 4300 Handheld FTIR.

MicroLab Mobile has an IQ/OQ feature embedded in the instrument on-board

computer. Perform the software Installation Qualification (IQ) test to ensure that all
relevant files are installed.
To run the IQOQ:
1 On the Login screen, click on Exit to close MicroLab Mobile.
2 Click OK when the Exit Confirmation dialog box appears.
3 The screen will enter into ‘Pass Through’ mode where two icons can be seen.
The top icon is MicroLab Mobile, and the bottom icon represents software
IQ/OQ.
4 Select the bottom icon to run IQ/OQ.
5 The Login screen will appear. Enter your username and password to Login.
6 Click on the Next arrow button at the bottom right corner to perform the IQ –
Software test.
7 The results page appears. Ensure that the installation qualification PASS.
8 Click on the Next arrow button to generate an IQ report.
9 Click Exit to return to the ‘Pass Through’ mode.

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 MicroLab Mobile

Managing users

The Advanced Features option enables an administrator to manage authorized

users and alter the MicroLab system features. The system is installed with multiple
user levels: Admin, Developer, Technician, E-signer and Service. Additional users
can be added at any time. It is advisable to set up the system with the desired users
and passwords on initial launch if multiple operators will be using the system.

NOTE Only users with administration privileges can access User Management.
This feature is not available when the 21 CFR Part 11 environment is enabled. All
user management functions are performed in the Spectroscopy Configuration
Manager (SCM) software. For more information see the SCM User’s Guide provided
with the software.

Adding
To add a user to the system:
1 Tap the Advanced Features button on the MicroLab Mobile Home screen.
2 Click User Management.
3 Click Add New User.
4 Enter a personalized UserID in the text box.
5 Enter the user’s complete name.
6 Insert a new password.
7 Identify the role of the new user (Admin, Service, Developer, and Technician).
8 Click Apply Changes.
9 A window will appear notifying you that you will be logged off the system. You
will be forced to login again after the changes have been applied.

NOTE The system will automatically log off the user. The new UserID will appear in the
User Name drop-down menu on the Logon screen.

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 MicroLab Mobile

Role definitions
Service: The Service role provides access to all instrument parameters within a
method including the sampling technology applicable for the method.
Admin: The Admin (administration) role is reserved for the person(s) responsible for
continual maintenance and changes to MicroLab software, including editing
methods, creating new methods, defining public methods, conducting instrument
verification, and controlling user access.
Developer: The Developer role allows access to system performance validation in
addition the ability to edit and run methods. However, this role does not have
access to User Management functions or system diagnostics.
Technician: The Technician role is for standard users of the system. The technician
only has access to run methods defined by Admin as public. In addition, the
technician cannot review data, conduct system validation or modify methods.
E-Sign: Designation used to allow users to e-sign methods and results at various
levels of data acquisition and data review. This level is typically only used in the 21
CFR Part 11 version of the MicroLab Software.

NOTE Only the Admin and Developer roles have access to Advanced Features.

User Management screen

Add New User: Adds a user to the system. A user name, password, and access level
must be assigned. The full name is also required.
Delete User: Permanently deletes a user’s profile from the MicroLab Mobile system.
Reset Password: Enables the administrator to change the password of the currently
selected user.
Reset Security: Deletes all customized users and resets the three predefined users
(Service, Admin and User). This option will also reset the security if it has been
disabled with the Disable Security option.
Disable Security: Removes all security features. When security is disabled, no
password is required, and all users have administrator privileges. Security can be
restored by tapping the Reset Security button and then entering the initial Admin
account information.

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 MicroLab Mobile

Common icons

These icons appear throughout the software:

Home: Returns the software to the initial Home screen.
Menu: Displays menu options.
Next: Takes the software to the next step in the data collection process.

Home screen

The Home screen is the first displayed screen in MicroLab following logon. From
the Home screen, you can start a method, measure a reference sample, open the
Method Selection dialog box, open the Previous Results dialog box or open the
Advanced Features dialog box. The sampling module or interface should be
changed at the Home screen All procedures begin and end at the Home screen.

Status
In the upper right corner of the screen, a small circle appears. This circle gives a
color indicating the status of the instrument connected to the MicroLab software.
The circle will be green when the system is operating within the factory-defined
parameters. A red or yellow light indicates a parameter outside of specification.
When a red or yellow light condition cannot be resolved, contact Agilent for
assistance. All parameters used to determine system readiness are listed in
Advanced Features > Diagnostics. Parameters outside limits will be listed in red on
the Diagnostics screen.
Just above the ready light is a battery indicator. The battery indicator shows the
level of charge remaining on the instrument batteries. The charge level of the
batteries running the handheld PC is not indicated on the MicroLab software.

Start
The Start button begins a sample measurement using the currently selected
method. The currently selected method is shown in the upper left corner of the
Home screen.

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 MicroLab Mobile

Method
The Method button opens the Method Selection dialog box. Users without Admin
privileges can only select methods designated as Public by the administrator. See
the Method Selection instructions below.

Reference Method
The Reference Method button enables the collection of a reference sample for a
component method. Some component methods present concentrations as a
percentage increase or decrease. For these calculations, a reference of the in-
specification sample is needed to calculate these starting values. Also, the
Reference Method saves the spectrum of the in specification (new) material for
later visual comparison.

Log Off
The Log Off button exits the current user and returns the MicroLab Mobile software
to the Logon screen. From there, the Exit button can be tapped to close the
software.

Lock
This is available in 21 CFR Part 11 environments only. Use to Lock the software to
control access while unattended. See the MicroLab 21 CFR Part 11 section on page
47 for more information.

Menu
The menu contains:
 Previous Results
 Advanced Features

Previous Results
Enables viewing of previously collected data. Only Service, Admin and Developer
roles have access to Previous Results.

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 MicroLab Mobile

21 CFR part 11
With a Results file open, click the 21 CFR part 11 button to display an audit trail with
a list of actions performed while creating or editing a model.
See the MicroLab 21 CFR part 11 section on page 47 for more information on this
feature.

Advanced Features
The Advanced Features screen provides access to Diagnostics, System Check,
User Management, and Library Management for Admin, Service and Developer
roles.
System Check includes the following instrument tests: Performance (Signal to
Noise), Stability Test, Laser Frequency Calibration Check, and Spectral Resolution
Check. Refer to the appropriate instrument operation manual for more information
on Diagnostics and System Check.

Sampling Interface
The Advanced Features screen also allows the user to access the Sampling
Interface selection for the 4100 ExoScan FTIR systems. This is important for
methods that are tied directly to the sampling interface as well as to link
performance specifications to the sampling device. The appropriate sampling
interface must be selected for either of those to work appropriately.

Method screen

Methods define instrument collection parameters and data analysis within the
MicroLab software. Methods can be defined to only collect data, collect and
compare collected data to a predefined library or collect data and perform a
quantitative analysis on that data. Predefined methods include data collection,
qualitative library searches and quantitative methods for oil and fuel analysis on the
Agilent 4500t/5500t and Cary 630 FTIR spectrometers. For questions and
additional information on specifications for predefined methods, contact Agilent.
MicroLab Mobile only allows for selection of predefined methods. Editing of
methods must be conducted on a separate computer operating MicroLab PC or
MicroLab Lite software. To be viewable within the Method dialog box, methods
developed with PC and Lite versions of the software should be transferred to the
following directory on the handheld or embedded controller: @\Program Files\
MicroLab Mobile\Methods.
In a 21 CFR part 11 environment, method transfer occurs during synchronization.

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 MicroLab Mobile

Methods list
Displays a list of methods created for the MicroLab PC application software. To
move up or down the method list, simply touch the stylus to the list and drag the list
across the screen.

NOTE A system administrator limits accessibility of methods. The system administrator

must select the check boxes along the left edge of the screen; this enables
operation of methods for all technician level users. For users with the Technician
role, this screen will display only those methods enabled previously by a system
administrator.

Activate
The Activate button selects the highlighted method and closes the screen. The
software returns to the Home screen. Check to make sure the correct method is
active. If the incorrect method appears, return to the Methods screen and choose
an alternative method. To do this, tap the Select Methods button, highlight the
desired method and tap Activate.

Editing
Method editing is not available on the MicroLab Mobile software. In order to edit a
method, you must use the MicroLab Lite software installed on a separate
computer. Once the method is established, it can be transferred to the handheld or
embedded PC for use with MicroLab Mobile.

NOTE For instruments with PDA, MicroLab Lite software should be installed on a
computer containing Windows Mobile Device Center in order to easily transfer
methods and data. Windows Mobile Device Center can be installed from the
MicroLab software installation disk.

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 MicroLab PC

3 MicroLab PC
Home screen 19
Methods 20
Multivariate method transfer from GRAMS PLS/IQ to MicroLab PC 28
MicroLab quantitative model transfer from MicroLab Expert to MicroLab PC 30
Using Pre-Sample Alignment Check 31
Transferring edited methods to MicroLab Mobile 32
System Check 34

Home screen

Once logged on, you will see the MicroLab Home screen. This is the main screen for
the MicroLab PC software. From here, you can access method editing and
reviewing data.

Status
In the upper left of the screen, the Status button should be green and display
READY. If the field is yellow or red, click the Diagnostics button under the Advanced
Features option to identify the problem. When a red or yellow light condition cannot
be resolved, contact Agilent for assistance.

Logoff
The Logoff screen enables different users to log on and off the system. The Exit
button closes the MicroLab PC software.

Lock
This is available in 21 CFR part 11 environments only. Use to Lock the software to
control access while unattended. See the MicroLab 21 CFR part 11 section on page
47 for more information.

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 MicroLab PC

Previous Results
Once you have performed your analysis, you can access your previous results via
the Home screen. After clicking Previous Results, a screen will appear listing the
samples that have been run. The samples will be named based on the chosen
naming conventions.

Advanced Features
From the Advanced Features screen, you may perform Diagnostics, System Check,
Library Management, User Management, and the Change Password option. This
feature enables a user to perform administrator tasks.
System Check includes the following instrument tests: Performance (Signal to
Noise), Stability Test, Laser Frequency Calibration Check, and Spectral Resolution
Check. Refer to the appropriate instrument operation manual for more information
on Diagnostics and System Check.

Methods

Methods list: Displays a list of methods created for the MicroLab PC application
software.
Delete: Deletes the currently selected method; only accessible by users with Admin
rights. This is not available in 21 CFR part 11 environments.
Import: This is available in 21 CFR part 11 environments only. Import CFR and non-
CFR methods. CFR methods will retain the old audit trail although all signing will be
removed. Once imported, these methods can be used in a CFR environment.
Imported non-CFR methods are read-only.
New: Creates a new method; only accessible by users with Admin rights.
Print: This system feature enables the user to print a copy of the selected methods.
Edit: Opens the currently selected method for editing; only accessible by users with
Admin rights.
Activate: Selects the currently highlighted method as the method to be used. In
order to collect data using a particular method, it must first be activated.

NOTE Only methods selected in the Public column will be viewable or selectable by non-
Admin level users.

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Editing

Info page
Method Name: This field specifies the method name; the method name will be
displayed in the method list.
Developer: This field specifies the user who developed the method.
Comment: This field is made available to the user to input any special information
concerning the method.

Type page
Method Type: Three types of methods are available in the MicroLab PC software:
 Components: Quantitative prediction methods. An infrared spectrum is
collected then a predefined quantitative prediction is made from that data.
Several components can be defined, each with their own quantitative
calibration.
 Data Collect Only: Only collect and display the infrared spectrum. No further
analysis is performed on the collected data.
 Qualitative Search: Collect an infrared spectrum and search it against a
predefined spectral library. The results of this method will be the top matches
to the spectral library.
Check for Clean Crystal Prior to Collecting Background: This option enables or
disables the system checks of the cleanliness of the ATR crystal or sample cell
prior to collecting a background. This option is recommended but not required.
Background: Two options exist for collection of the background:
 Collect new Background on every Sample: This requires the collection of a new
background spectrum for every sample. This is the recommended option, as it
provides the best correction for water vapor, carbon dioxide and other
atmospheric variations.
 Background Valid time limit: If this option is selected, background is collected at
time intervals, and samples can be collected in sequence without measuring a
background spectrum in between samples. The time limit can be set in
minutes, hours and days.
Y-Axis Units: Specifies the Y-axis scale: Absorbance, Transmittance or Reflectance.
Clamp Max. Y-value: This option will display values of absorbance over the specified
value as the clamp max y-value. This is a useful option when bands that are not
used analytically may be off-scale. If this feature is selected, the off-scale bands will

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appear ‘flat-topped’ and not adversely affect the displayed scale. This option is only
available when Absorbance is selected as Y-Axis Units.
Minimum Y Threshold: Set the minimum threshold on the Y-axis. This option is only
available when Absorbance is selected as Y-Axis Units.
Show Pre-Sample Alignment Check: This option enables and starts the pre sample
alignment check. Refer to page 31 for more information on Pre-Sample Alignment
Check.
Show Sampling Continuity Check: This option enables or disables the sample
continuity check. This check is typically enabled for handheld devices to make sure
the sample is kept in the focus of the sampling technology during measurement.

Instrument page
Spectral Range (cm-1): This specifies the upper and lower limits of the spectral
range in wavenumbers. Select Full to enable full detector range for data acquisition.
The range might vary according to the instrument series.
Background Scan: This specifies the number of scans to be collected in the
background measurement. Additional scans will produce higher signal-to-noise;
however, the measurement time increases proportional to the number of scans.
Sample Scans: This specifies the number of scans to be collected in the sample
measurement. As with the background measurement, additional scans increase the
signal-to-noise, but also increase the amount of time. The sample scans should be
equal or less than the number of background scans. Typically, the background and
sample are collected with the same number of scans.
Resolution (cm-1): This specifies the spectral resolution. For condensed phase
samples, most measurements can be made with 8 cm-1 resolution.
Zero Fill Factor: This specifies the zero-filling factor used for Fourier transformation
of the interferogram into an energy spectrum.
Apodization: This specifies the apodization function used for Fourier transformation
of the interferogram into an energy spectrum: None (Boxcar), Triangular or Happ-
Genzel.
Phase Correct: The standard Mertz method is applied.
Sampling Technology: Select the sampling technology: Transmission Cell,
Reflectance, ATR, or Gas Cell.
Set Method Gain: This option is used to save a gain value in the method for routine
analysis. This is typically used for specific instrument setups in combination with
specific analyses.

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 MicroLab PC

Normalize Quantitative results to Pathlengths (µm): This option is only applicable to

Transmission Cell and Gas Cell Sampling Technology
Sampling Subtype: Select the sampling subtype according to the Sampling
Technology chosen.
 Transmission Cell: TumblIR, DialPath, or 630 Transmission Module.
 Reflectance: Diffuse, Specular, or Grazing Angle.
 ATR: 1- Bounce, 3-Bounce, 5-Bounce, 9-Bounce, ZnSe 5-Bounce, Ge 1-Bounce,
Diamond 1-Bounce, or ZnSe 1-Bounce.
Detector Type: Select instrument detector type.
Store GPS Data: This functionality is only applicable to Agilent 4300 Handheld FTIR.
This option enables GPS data (Global Positioning System) to be stored when
collecting spectra. The GPS data will show the longitude and latitude of the place
where the spectrum has been recorded.
Require GPS Data: This functionality is only applicable to Agilent 4300 Handheld
FTIR. This option enables or disables GPS data as mandatory information
whenever collecting spectra. In case the instrument does not support providing
GPS data, this option should be disabled. Otherwise data collection is refused.

Components page (Component Methods)

The Components page lists components defined for that method. Components are
quantitative calibrations for constituents of a sample. Multiple components can be
defined for each method. Next to each component is a check box in the Display
column. Unselected components will not be displayed in the final results screen or
reports generated from that screen.
Add: This button adds a component to the method. This button will display the Add
Component dialog box (see below).
Remove: This button removes the selected component from the method.
Edit: This button enables editing of the parameters used for the selected
component calibration. This button will display the Add Component dialog box (see
below).
Add Component dialog box: The Add Component dialog box enables the addition or
editing of components. This dialog box provides settings for the component
calibration, the display settings and the limits for that component. The component
limits enable color-coded display of the component results.
Component Name: This specifies the name of the component that will be displayed
both in the component list and the results. For clarity, the name should include the
units of the result.

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Calculation Type: This field specifies the type of calculation to be used. Calculation
types include univariate (Peak Height, Peak Height with Single Baseline, Peak Height
with Dual Baseline, Peak Area, Peak Area with Single Baseline, Peak Area with Dual
Baseline), noise calculation (RMS Noise), peak position (Peak Position (Center of
Gravity)) and multivariate (Quant Model). The Quant Model calculation type is also
used with MicroLab Quant univariate or multivariate calibrations.

NOTE The linear fit for a univariate calibration using peak height peak area or peak ratio
must be conducted in third party software (such as Microsoft Excel). The MicroLab
Quant software can be used to create complete univariate calibrations without the
use of third-party software.

NOTE Multivariate calibrations are conducted in the Thermo Galactic PLS/IQ Plus
software and exported to a text format readable by the MicroLab PC software, or
Eigenvector Solo Plus Model Exporter in XML format, or in MicroLab Expert (with
Quant). See instructions below for details on exporting calibrations.

Peak Start, Peak Stop:

 For univariate and peak position calculations, these define the peak to be used.
 For a peak height calculation, the largest value between this region will be
selected.
 For a peak area, these are the limits of the area calculation.
 For a center of gravity, these are the limits between which the center of gravity
will be calculated.
 For a multivariate (Quant), this will be the limit of the display range.
Baseline 1 Start, Baseline 1 Stop: These points define the area from which the first
point of a baseline will be calculated. For a single point baseline, only Baseline 1 will
be used. The baseline will be taken as the minimum value within this range.
Baseline 2 Start, Baseline 2 Stop: These points define the area from which the
second point of a baseline will be calculated. The baseline will be taken as the
minimum value within this range.
Constituent: This feature is only applicable when ‘Quant Model’ is selected as
Calculation Type, and only applies to Agilent MicroLab Expert Quant Models (*.a2q).
The constituents used in the multivariate model will appear in the drop-down menu.

NOTE The use of Agilent MicroLab Expert Quant Models (*.a2q) files requires a separate
registration code, provided as part of a workflow product bundle, such as the
“Measurement Bundle” (G8188AA). Otherwise, an error dialog box will appear.

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Scaling: This section defines a linear calibration to be applied to the data. This can
be used with any of the peak definitions (Peak Height, Peak Area, and so on), or to
modify the value generated by a multivariate (Quant) method. Often, this is used to
change the value to an appropriate scale.
Scale (x value): The Scale is the slope of a linear calibration equation. In the
equation for a linear fit, y=mx+b, scale is ‘m’.
Offset: The Offset is the Y-axis offset for a linear calibration. In the equation for
a linear fit, y=mx+b, offset is ‘b’.
Decimal Digits to Report: This defines the number of decimal places that will be
reported in the answer.
Thresholds: This section defines limits that the MicroLab PC software will use to
color-code the displayed results and reports. Values that are between the Marginal
High and Critical High, or the Marginal Low and Critical Low thresholds, will be
displayed in yellow. Values above the Marginal High or below the Marginal Low
thresholds will be displayed in red. All other values will be displayed in green.
Calc Value As: Values can be calculated as either the actual value or a percentage
of either the Critical High or Critical Low values.

Component Reporting page

Component Reporting enables the method developer to determine when a
component is shown in both the Results screen and the report. Only selected
components that are selected in the Display column will be shown on the screen
and the report.
Edit Component Reporting Condition dialog box
Additionally, the method developer can choose to report a component only under
certain conditions. For instance, the developer can specify that a component is
reported only when its value is within the range for which it has been calibrated.
This enables calibrations over several ranges (high, medium and low) to be present
in a method. If specified, the software will only report the concentration from the
calibration that is in range. For multivariate methods, any of the method statistical
measurements (Mahalanobis Distance, F-test, and so on) can be used to determine
if a value should be reported.
Report As: This section enables the developer to choose if the component is
reported as the calculated value or as a text string based on that value. Used with
the Boolean logic in the condition setting, this allows text-based results, such as
‘out of specification’ or ‘good’, to be displayed instead of numeric results.
Component/Diagnostic: This drop-down list shows all of the diagnostic information
that can be used to make a display logic choice.

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Test State: Enables specification of the state of the diagnostic. This is used with
‘Value’ below.
Value: The value of the diagnostic that is used with the test state in order to
determine if the component will be displayed.
Example 1: For a simple univariate method, two components may be specified
for a single analyte; one component would have a valid calibration over a low
range and the other would have a valid calibration over a high range. The
developer may prefer that only the appropriate range be reported. In this
example, the component will be called ‘area’ and the high range will be valid
from 1000 to 5000 ppm. For this example, Area will be selected for the
Component/diagnostic. First, the Test State of >= will be selected, along with a
value of 1000. After this is Added, the “And” qualifier will be selected. Then the
Test State of < will be selected with a value of 5000. In this example, the area
component will now only be reported if the value is between 1000 and 5000.
Example 2: For a multivariate (PLS) method, one may have several components
specified. Each component may have a different multivariate calibration. You
may only want the component that has a calibration set that is most closely
related to the unknown sample. In this case, the developer would select the
component/diagnostic to be MDistance (Mahalanobis Distance), the test state
to be <= and the value to be 3. This would only report values that have a
Mahalanobis Distance less than three, which indicates that the sample is
statistically within the group of the calibration set.

Custom Fields page

Custom fields are available and can be added or deleted by the administrator.
These fields will be visible on the Results screen and the report.

Reports page
Available Report Templates: Report templates are defined for specific types of
methods.
 Component methods can use the Oil Report or Component Report templates.
 Qualitative search methods can use the Spectrum with Parameter, Stacked
Spectra with Search Results, Stacked Spectrum with Subtraction and
Parameters Summary or the Stacked Spectrum with Zoomed Overlay
templates.
Multiple templates can be selected.
Generation of New Report Templates is covered under Section 8.

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Results Folder: This specifies the location within one of the following folders where
the results will be saved.
 For all systems, beginning with Version 5.3, all user definable and interactive
call files are kept in C:\Users\Public\Documents\Agilent\MicroLab
If this is left blank, the files are saved directly into the Results folder.
For 21 CFR part 11, when left blank the default results folder is
VAIMDB_Public(000)|Public Results.
A different folder can be entered for saving the files within the Results directory. If
the method is transferred to a system running MicroLab Mobile, the folder will
automatically update to the appropriate folder on the mobile device. There is also
an option for an auto-report feature. Check this box to automatically generate any
and all reports associated with the method in question when a sample is collected
using it.
Results Naming: MicroLab has an auto save feature that creates unique
identification numbers that are exclusive to each analysis. All files are available to
all authorized users and can be reviewed under the Previous Results button. An
administrator has an option of choosing a format that best fits their needs.
 Sample ID + increment (Sample ID): The results name will correspond with
Sample ID and time of analysis.
 Date Time: The results name will correspond with a date and time stamp of the
analysis.
 Sample ID + Date Time: The results name will contain the sample ID, date, and
time of the analysis.
Results Auto-Export: MicroLab has an auto-export function that allows the user to
automatically export the results file at the time of data acquisition. MicroLab can
generate SPC and ASP file types for importing into a variety of third-party software
programs. SPC is a universal spectra data file required for data use in GRAMS or in
Eigenvector. ASP file formats are simply an ASCII output of the Y data.

NOTE The Sample ID is entered by the user during analysis. If the user fails to enter a
Sample ID, the system will automatically create a date and time stamp. The user
must always update the Sample ID when running multiple samples. MicroLab PC
will store the previously entered sample ID.

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Recommend page
The recommendations will be displayed on the Results screen following sample
analysis. The messages are a unique feature; they give the user the ability to
customize results to their specific needs and parameters.

Multivariate method transfer from GRAMS PLS/IQ to

MicroLab PC

Exporting the PLS/IQ *.CAL file to ASCII

To export the PLS/IQ *.CAL file to ASCII:
1 Generate a PLS/IQ *.CAL file using the PLS/IQ module. To save a calibration in
PLS/IQ, use the procedure ‘Galactic GRAMS: Saving a Calibration from the
Experiment’ from the GRAMS Help File. For questions and additional
information on the GRAMS Help File, contact Agilent.
2 From the main GRAMS screen, click Add-ons > PLS/IQ > Export Calibration. An
‘Open’ dialog box will be displayed.
3 Choose the appropriate *.CAL file and click Open. An Export dialog box will be
displayed.
4 The first section lists the selected calibration file. The second section lists the
exported file type; the output file type should be ASCII Text (*.txt).
5 Click Next. A ‘Save As’ dialog box will be displayed.
6 Browse to C:\Users\Public\Documents\Agilent\MicroLab\models before
saving the file.
7 Enter an appropriate name and click Open. The calibration file will be exported.
The software returns to the Export dialog box.
8 Click Cancel to return to GRAMS.

Generating the method file

To generate the method file in MicroLab PC:
1 From MicroLab PC or MicroLab Lite, click the Method button.
2 In the Method dialog box, click the New button.
3 On the method Type page, choose Components from the Method Type drop-
down list.

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4 Click the Components page.

5 On the Components page, click the Add button.
6 In the Add Component dialog box, specify a Name for the component.
By default, the component name is the text that will appear next to the value
when the method is run by the end user. The name should be descriptive of the
property being predicted.
7 For a multivariate (PLS) method, choose Quant Model as the Calculation Type.
An Open file dialog box will appear.
8 Choose the appropriate calibration text file (exported from Galactic GRAMS in
Step 7 of ‘Exporting the PLS/IQ *.CAL file to ASCII’) and click Open.
9 Other options available in the Add Component dialog box are listed below:
a Quant Start and Quant Stop: These set a frequency range to be displayed
when the component is selected from the Results screen. If this is left
blank, the entire spectrum is displayed.
b Scaling: The scaling section will apply a linear scaling to the result
generated from the Quant model.
a Thresholds: These values set the display colors for the component result. If
the component value is above or below the critical values, the result will be
displayed in red. If the component value is between the critical and the
marginal values, the result will be displayed in yellow. Otherwise the result
will be displayed in green.
b Calc Value As: Changes the display between an actual component value, a
% of the critical high value or a % of the critical low value.
10 Once all of the values are set appropriately, click OK.
11 Click Save As. Enter the appropriate method name and save to
C:\Users\Public\Documents\Agilent\MicroLab\Methods.
 In 21 CFR part 11, you will be prompted to save the method in a database.
12 The method is now available for use with MicroLab PC. Ensure that the method
is activated in order to use the method.

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MicroLab quantitative model transfer from MicroLab

Expert to MicroLab PC

To utilize model files from MicroLab Expert in MicroLab PC:

NOTE For 21 CFR part 11 environment, the model needs to be imported to the database
using MicroLab Quant before including in a method. Refer to Import Models on
page 40 for detailed information.

1 From MicroLab PC or MicroLab Lite, click the Method button.

2 In the Method dialog box, click the New button.
3 On the method Type page, choose Components from the Method Type drop-
down list.
4 Click the Components page.
5 On the Component page, click the Add button.
6 In the Add Components dialog box, specify a Name for the component.
7 Choose Quant Model as the Calculation Type. An Open file dialog box will
appear.
8 Navigate to where the model file is located. Change the file type field to filter
the file type. The following file types are accepted:
 Agilent Models (*.mqm)
 Thermo Models (*.txt)
 Eigen Vector Models (*.xml)
 Agilent MicroLab Expert Quant Models (*.a2q)

NOTE The use of Agilent MicroLab Expert Quant Models (*.a2q) files requires a separate
registration code, provided as part of a workflow product bundle, such as the
“Measurement Bundle” (G8188AA). Otherwise, an error dialog box will appear.

9 Choose the model file and click Open. The model is now included in the
method.
10 Enter the other options available in the Add Component dialog box. Click OK.
11 Click Save As. Enter the appropriate method name and save to
C:\Users\Public\Documents\Agilent\MicroLab\Methods.
 In 21 CFR part 11, you will be prompted to save the method in a database.
12 The method is now available for use with MicroLab PC. Ensure that the method
is activated in order to use the method.

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Using Pre-Sample Alignment Check

The Pre-Sample Alignment Check produces a visual indication of the signal

strength from a measured sample in a preview screen. This allows you to
determine if the sample is at the instrument focus or flat against the ATR crystal or
reflectance housing, or that the instrument is aligned to the sample for maximum
signal. This procedure details creation of a method that uses the pre-sample
alignment check. In the method, a measurement to be made from the sample will
be specified. Typically, this should be a peak height or area that corresponds to the
sample of interest.
To check the sample alignment:
1 From MicroLab PC or MicroLab Lite, click the Method button.
2 In the Method dialog box, click the New button.
3 On the method Type page, choose Components from the Method Type drop-
down list.
4 Click the Components page.
5 On the Component page, click the Add button.
6 In the Add Components dialog box, specify a Name for the component.
7 Select a Calculation Type for the component.
Typically, either a Peak Area with Dual Baseline or a Peak Height with Dual
Baseline will give the best indication of sample alignment.
8 Define the peak (area) to be measured.
 For peak areas, Peak Start and Peak Stop define the edges of the peak.
 For Baseline 1 and Baseline 2, baseline is established as the lowest point
between the Start and Stop points.
9 Set a Scale Factor such that the measured points will be greater than 1.
For peak heights, a scale factor of 1000 ensures that most measurements are
on-scale.
10 Click OK.
11 On the method Type page, select Show Pre-Sample Alignment Check. From the
drop-down list, choose the component defined in Step 6.
12 It should also be noted that the Sample Continuity Check can be used to ensure
that the system is aligned to the sample throughout the measurement.
13 Click Save As and save the method.

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14 For use on the handheld PC, the method should be transferred to the MicroLab
Mobile/Methods folder on the mobile device.
15 In MicroLab Mobile, the Pre-Sample Alignment Check will be displayed as a
red/yellow/green bar graph on the Sample Alignment page. The sample should
be rotated or aligned in order to reach the maximum value on the bar graph.

Transferring edited methods to MicroLab Mobile

After completing modifications to a method in MicroLab PC or MicroLab Lite, the

files should be transferred to the embedded or handheld PC for use. There are two
ways to copy files; by using My Computer, or by transferring them automatically via
MicroLab Lite.

Using MicroLab Lite Synchronize

To transfer methods to MicroLab Mobile using MicroLab Lite Synchronize:
1 Connect the handheld or embedded PC to the computer containing MicroLab
Lite.
 For 4300 Handheld FTIR, exit the MicroLab Mobile software on the device
to enter ‘Pass Through’ mode, and connect to the computer using the USB
connection. To exit MicroLab Mobile, select Logoff on the Home screen,
click Exit and click OK when the Exit Confirmation dialog box appears.
2 Open MicroLab Lite on the computer.
3 Click Advanced Features.
4 Click Synchronize.
5 If no connection is listed, click New.
6 In the dialog box, select Get Connected Device Name; the serial number of the
connected PDA or 4300 Handheld FTIR instrument will be entered in the dialog
box automatically.
7 For standard configurations, select what options are to be synchronized.
Reports, Results and Methods can be synchronized. In addition, reports can be
automatically printed by specifying the desired printer.
 For 21 CFR part 11 enabled systems, click Browse and then navigate to the
Public Mobile Methods or Results folder.

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 To upload method files to MicroLab Mobile with 21 CFR part 11 enabled,

the files must be located in the Public Mobile Methods folder. All method
files in that folder are uploaded.
8 Once the device to be synchronized has been selected, click OK.
9 To transfer files, highlight the desired handheld PC from the list and click
Synchronize or Sync and then click Yes.

Copying via My Computer

NOTE For 21 CFR part 11 environments, non-CFR methods are visible in the mobile
environment when copying via ‘My Computer’, but cannot be activated.

To transfer methods to MicroLab Mobile using My Computer:

1 Connect the handheld or embedded PC to the computer containing MicroLab
PC.

NOTE This procedure will not work on the 4300 Handheld FTIR. Use the Synchronize
feature as specified on page 32.

2 From the computer, open My Computer and browse to

C:\Users\Public\Documents\Agilent\MicroLab\Methods.
3 Select the desired methods and choose Edit > Copy.
4 From the My Computer heading, select the Mobile Device drive.
5 Browse to the folder Program Files\MicroLab Mobile\Methods\.
6 Click Edit > Paste.
7 Return to the C:\ drive on the computer and browse to
C:\Users\Public\Documents\Agilent\MicroLab\Models.
8 Copy the entire contents of the Models folder.
9 From the My Computer heading, select the Mobile Device drive.
10 Browse to the folder Program Files\MicroLab Mobile\Models and click Edit >
Paste.
11 Click Yes to All if an overwrite warning appears.

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Moving files in a 21 CFR part 11 enabled environment

This procedure can be used for method or results files.
To move files from one folder to another:
1 Logged on user must have ‘Cut/paste method/results’ privilege.
2 In MicroLab Lite or MicroLab PC, select the desired files, right-click and then
select ‘Cut’.
3 Navigate to the appropriate folder and then ‘Paste’ the files.

NOTE Files cannot be copied to different folders.

System Check

To perform a System Check:

1 Click on Advanced Features on the Home screen.
2 Select System Check. There are four tests that can be performed, refer to
instrument operation manual for more information on each test.
3 Select the test(s) to perform.
 The Number of Tests, Number of Minutes, or Number of Runs parameters
can be adjusted if required.
 Multiple tests can be selected to run together.
4 Click Next to start the test.
5 Follow the on-screen instructions. Click Next when you have completed the
step.
6 Repeat the step above until the test(s) is complete.

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4 MicroLab Quant
Home screen 35
Logoff 36
Lock 36
Start New Model 36
Import Models 40
21 CFR Part 11 Features 41

Home screen

When MicroLab PC v 5.1 and higher is installed, the MicroLab Quant Module will
also install. The module is designed to allow the user to create methods and
models that are to be used in the MicroLab Component methods module of
MicroLab PC.
MicroLab Quant uses the same security settings and user administration tools that
are applied in MicroLab PC. To log in, the user enters their username and password
as if they are entering MicroLab PC. For 21 CFR part 11 environments, the group
and project must also be entered.
The following options are available:
 Start New Model
 Previous Project/Model
 Evaluate Model
 Import Models (only available with 21 CFR part 11)
Data for the new project/model should be collected prior to using MicroLab Quant.
This should be done in MicroLab PC. All data should have been collected using the
same data collect parameters.

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Logoff

The Logoff screen enables different users to log on and off the system. The Exit
button closes the MicroLab PC software.

Lock

This is available in 21 CFR part 11 environments only. Use to Lock the software to
control access while unattended. See the MicroLab 21 CFR part 11 section on page
47 for more information.

Start New Model

To generate a new Model

1 Select the Start New Model. The software will auto-generate a name for the new
project, however, the user has the opportunity to create and enter a name as
well.
2 The data selection menu appears and allows the user to select the folder where
the data is currently stored. The data is also then grouped by the method with
which it was acquired.
a Select the data required to be used for the model generation. This can be
done by clicking on the data. The user can use the CTRL and Shift keys to
highlight multiple files, similar to file selection in a windows environment.
b Once the files have been selected, click on the [Next>>] button at the
bottom of the screen to proceed.
3 For each standard enter the concentration in the concentration column.
4 Select the type of algorithm that should be applied to the data and then click
[Next>>]. This is located at the top software screen and is indicated as [Quant
Algorithm].

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a Simple Beer’s Law: Typically characterized as a linear equation of a single

component. The component is defined by a series of known
concentrations and the change in a specific spectral characteristic that is
shown in Absorbance units. These changes can be peak heights, areas or
ratios. A linear equation is then determined in the form of [y = mx+b] from
the Beer’s Law construct of A=ebc. This is what is then used to determine
unknown concentrations versus the known calibration equation.
b Classical Least Squares: Used when multiple components are present
within a mixture. This analysis type is also based on Beer’s Law where
multiple frequencies are chosen to capture all of the changes happening to
all components. Each of these is used in combination to determine the best
correlation of predicted versus actual concentration for the calibration
model.
1 Multiple frequencies are defined and unlimited. Known concentrations
of each constituent should be defined.
2 CLS is not useful for mixtures that have matrix effects on components
that interact with one another. It can also be susceptible to baseline
effects.
3 CLS is most effective for identifying one component in a mixture.
c Inverse Least Squares (Also known as Inverse Beer’s Law, or Multiple Linear
Regression): Used in multi-component mixtures where matrix effects are
present. This analysis type is based on Beer’s Law. Multiple frequencies are
used to define the calibration of C= P*A+ec, an inverse of Beer’s Law.
1 Best used as a Multivariate model where only knowledge of the
constituent of interest is required. Suited to complex types of analysis.
2 The number of frequencies used in the calibration cannot be greater
than the number of known standards used in the calibration. These
frequencies should correspond to changes in the constituent of
interest.
3 ILS generally produces the most accurate calibration if a sufficient
number of calibration spectra are available.
5 Once the quant algorithm has been selected, peak definition is required. The
software allows for the selection of peak heights and peak heights, areas, and
ratios.
a Peak Height Definition: Drag and drop the Peak Height Icon on the spectra
displayed in the data window [ ]. The arrows on the Spectral Display allow
the user to interactively change the baseline and peak position.
1 Red Arrows pointing in the upwards direction define baseline
positioning – start and end points.

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2 Blue arrows pointing in the downwards direction indicate the peak

position.
b Peak Area Definition: Drag and drop the Peak Area Icon on the spectra
displayed in the data window [ ]. The arrows on the Spectral Display allow
the user to interactively change the baseline and peak position.
1 Red Arrows pointing in the upwards direction define baseline
positioning – start and end points.
2 Blue arrows pointing in the downwards direction indicate the peak
positioning – start and end points.
c Peak Ratio Definition: the software allows for a peak or area ratio to be used
for calibration purposes. It requires that a minimum of two peaks be
defined, either by area or height. Once the peaks of interest are defined,
click on the Peak ratio Icon below the data window [ ]. The dialogue will
then prompt the user to define the numerator and denominator for the ratio
equation.
d Scaling: The user is allowed to click and zoom on the displayed spectral
data interactively. To “unzoom”, right-click in the spectral display window
and click on [Full Scale]
e Data Table: The data shown in the table is representative of the peak
definitions the user has added via the interactive spectral display window.
The user may choose the change these values directly in the table if
specific values are necessary.
1 Include in Model Option: Allows the user to decide which operations are
included in the model they are developing. This is based on the full data
set.
2 Delete: Allows the user to delete peak definition from the model
permanently.
f Standards Table: Allows the user to interactive select which specific
standards to use in the calibration algorithm. Individual Spectral data can
be removed from the plot or model by de-selecting the corresponding
check box. As well, an individual Spectrum can be highlighted in the display
window by highlighting it in the standards window.
g Model Plot Window: The default of the model plot window is to display the
Actual versus Predicted plot. The user can switch to the Defined Peak vs
Concentration Plots in one of two ways:

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 MicroLab Quant

1 Right-click in the model plot window and select the desired plot.
2 Click the Select Model Plot button on the bottom of the analysis screen.
h Model Evaluation: By clicking on the Model Evaluation button, the software
presents the user with two functions. These functions are typically used to
determine outliers and robustness of the calibration set.
1 Cross Validation: The software runs through the calibration eliminating
each standard and then determining what value would be returned if
running that standard as an unknown.
2 Independent Set: Allows the user to [Add Files...] of check standards
that have been run independently of the calibration and predict the
values on these samples. The concentrations of each sample are
entered into the table and then the [Predict] button is clicked.
a Total Standard Error, R-Squared for Actual V Predicted are shown
at the bottom of the screen. The Actual V Predicted graph is also
displayed on the screen.
b The user can Export the values to a CSV file format of in the
location of their choice.
c The user now has the option of saving [Save] the model and
returning to the previous data analysis screen [Back].
i Finalize Model: If the user is satisfied with the calibration model, the
[Finalize Model] button is chosen. This then allows the user to save the
Project (*.mpq) which includes the standard and model. The user can also
choose at this time to save the data to a MicroLab method. This will
include the component that the user just defined in the associated model
with all of the calibration parameters.
1 Model Files: If multiple components need to be defined, then this will be
done in individual models/projects. Each component is defined in an
individual model or *.mqm file at the same time the project file is
saved.
2 Save Method: Saves the files to an *.a2m file extension with the
component of interest. The method will have the same data collect
parameters as the calibration files which were used to create the
model. If multiple components are necessary in a methods file, then
they must be added to the method manually through MicroLab Lite or
PC. See Section on Multivariate method transfer under MicroLab PC.
The models are added in the same way as the GRAMS models,
however, they are defined as the *mqm files as noted above.

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3 Print: Select to create a PDF including the standards and model

information. The file is saved in the
C:\Users\Public\Documents\Agilent\MicroLab\Results folder.
6 Previous Project/Model: Allows the user to select a previous started project and
edit parameters. This is done similar to the Start New Model section above.
However, some amount of work has already been done. Typically, standards
may have already been added and some peak definition may have been added.
The user can now go through the same steps, to define, evaluate and finalize
their methods.
7 Evaluate Method: This allows the user to select a method to evaluate. The
Independent Set Evaluation screen is shown allowing the user to proceed with
loading known standards and predicting the concentration as was done
previously in the model evaluation section in the New Model setup.

Import Models

To import model files using MicroLab Quant:

NOTE This functionality is only available in 21 CFR part 11 environments.

MicroLab Quant is the only application that has the functionality to import a model
to a database for model utilization in a method using MicroLab PC.
Refer to page 30 for model transfer in a non-21 CFR part 11 environment.

1 Log on to MicroLab Quant.

2 Select Import models.
3 Navigate to where the model is saved and select the model of interest. Filter the
model type as required.
The following file types are accepted:
 Agilent Models (*.mqm)
 Thermo Models (*.txt)
 Eigen Vector Models (*.xml)
 Agilent MicroLab Expert Quant Models (*.a2q)

NOTE The use of Agilent MicroLab Expert Quant Models (*.a2q) files requires a separate
registration code, provided as part of a workflow product bundle, such as the
“Measurement Bundle” (G8188AA). Otherwise, an error dialog box will appear.

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 MicroLab Quant

4 Click Open. The ‘Select database/folder’ window will appear.

5 Select a database folder to import the model file to and click OK.
6 Once the model file is successfully imported into the database, click OK.
7 Follow the steps described on page 30 to include the model in a method using
MicroLab PC.

21 CFR Part 11 Features

See the MicroLab 21 CFR part 11 section on page 47 for more information on these
features.

21 CFR part 11
Displays a list of actions performed while creating or editing a model.

E-Sign
Click E-sign to apply an electronic signature and add comments to the model.

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 MicroLab OQ

5 MicroLab OQ
Operational Qualification (OQ) 43
Perform the OQ 44
OQ Report 45

MicroLab OQ software provides diagnostic values and performance validation tests

to ensure that the system is performing as intended. Refer to the appropriate
instrument operation manual for more information on the Diagnostics values and
performance validation tests for each instrument.

Operational Qualification (OQ)

Diagnostic
The Diagnostic screen displays the following information about the instrument:
 Instrument Status: Energy, Battery, Source, and Laser
 Temperatures of: Detector, CPU, IR board, Power and Block
 Version Information

NOTE Diagnostic can also be viewed from both MicroLab PC and MicroLab Mobile
through the Advanced Features screen.

The results are represented in colors.

 Green: The result is within the optimal value range. The instrument is
performing properly.
 Yellow: The result is within the marginal range. The instrument is functioning
but at a lower performance level.
 Red: The result falls within the critical range. The instrument is not working
correctly.

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 MicroLab OQ

Performance Validation
The following tests are available:
 Signal to Noise (Performance) Test
 Stability Test
 Laser Frequency Calibration Check (Frequency accuracy and repeatability)
 Spectral Resolution Test

NOTE These are the same tests used for System Check in both MicroLab PC and
MicroLab Mobile through the Advanced Features screen.

Perform the OQ

To start the operational qualification:

1 Click on Next to initiate testing.
2 Ensure the right instrument is selected.
3 Select all the appropriate accessory. Click Make Primary to define an accessory
as primary accessory. This will allow the instrument to perform tests with the
different accessories selected.
The primary accessory must be an accessory that can run all the performance
validation tests. This is to ensure that the instrument is performing correctly.
4 Click OK to begin the process.
5 The Diagnostic page will appear. If any of the diagnostic results FAIL, you will
not be able to proceed with the performance tests.
 If the Energy field under Instrument Status appear as FAIL, click on Gain
Adjust button and adjust the gain value such that the signal is within the
optimal (green) range. The Status indicator will also appear as green when
the signal is within the optimal range.
 Click Set Instrument Default Gain to save that gain value as instrument
default.
 Click Back to return to Diagnostic page.
6 Click Next.
7 Select the performance tests to run. Click Next.
8 Follow the on-screen instructions. Click Next when ready.
9 Repeat the step above until the OQ is complete.

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 MicroLab OQ

OQ Report

When the operational qualification is complete, the Results Summary screen

appears, showing the results of each test.
An OQ report is also generated in PDF form, showing the system information,
instrument accessories that are used in the tests and, results from each test.
The results from MicroLab OQ are located in
C:\Users\Public\Documents\Agilent\MicroLab\IQOQ folder.

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 MicroLab with 21 CFR Part 11

6 MicroLab with 21 CFR Part 11

SCM 47
SDA 48
21 CFR Part 11 Software Components in MicroLab 49

The 21 CFR part 11 component in MicroLab Pharma Software consists of two

programs:
 Spectroscopy Configuration Manager (SCM)
 Spectroscopy Database Administration (SDA)
Once measurements have occurred, you cannot delete the results.
Once CFR is installed, you cannot turn off CFR functionality. Uninstalling the
MicroLab software and SCM and then reinstalling only MicroLab software retains
the CFR rules. This preserves the CFR environment integrity.
For installation instructions, see the ‘MicroLab Software Installation Instructions for
21 CFR Part 11 Environments’ provided with the software.

SCM

The Spectroscopy Configuration Manager (SCM) is a software interface between

system administration personnel and the Server and Acquisition Server part of
Agilent spectroscopy software applications. SCM provides the means to create,
configure and maintain data regarding system security, user management and data
paths.
To provide the security required for compliance with the 21 CFR Part 11 rule,
Agilent uses SCM for security and permission rights. These security functions
provide:
 Access controls and authority checks via the use of user identification codes
and passwords.
 Electronic record security via the use of databases.
 Time and date stamped audit trails.

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 MicroLab with 21 CFR Part 11

The use of user identification codes and passwords enables control over who can
log on to the system and who can perform particular functions within the Agilent
application software. It also provides the mechanism to allow electronic signing of
electronic records. The use of databases coupled with SCM, prevents all
unauthorized users from changing or deleting files. The SCM event logs augment
the audit trails resident in the application software. The SCM administrator must
set up the required users. It is important that a number of simple requirements are
followed when this is done to ensure that compliance with the 21 CFR Part 11 rule
is maintained.
For additional information about configuring SCM see the SCM Help. To access the
SCM Help, with the SCM application open, press F1 on your keyboard or navigate to
C:>Program Files (x86) > Varian > 21 CFR 11 > Configuration manager > Server >
Configuration Manager Database Help.

SDA

The Spectroscopy Database Administrator (SDA) has been designed for system
administrators to set up and maintain the databases that are used by the Agilent
application software to store data.
You can use SDA together with the Agilent Spectroscopy Configuration Manager
(SCM), the application software, and your own Standard Operating Practices (SOPs)
to form a 21 CFR Part 11 capable environment for controlling your Agilent
instruments.
SDA allows the data collected by Agilent instruments to be stored locally (on the
same PC as the Agilent application software), or remotely in a Client/Server
arrangement.
Configuration must be performed by the system administrator, or a person with
administration rights to run SDA.
For additional information about configuring SDA see the SDA Help. To access the
SDA Help, with the SDA application open, press F1 on your keyboard or click Start >
All Programs > Agilent > Database Utilities > SDA Help.

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 MicroLab with 21 CFR Part 11

21 CFR Part 11 Software Components in MicroLab

With the 21 CFR part 11 software installed, additional buttons will be available.

Lock
This dialog allows the user to lock the MicroLab software when using the 21 CFR
Part 11 software package. It is accessed from the Home screen.
When locked, the Unlock MicroLab PC dialog box appears and no actions can be
taken until a validated user logs on and unlocks the software. Users other than the
one that ‘Locked’ the MicroLab PC/Lite/Quant/OQ originally can only unlock the
software when they are on the Home page. Only the user who is originally logged
on to the software can unlock the software from all pages. This ensures privileges
are applied correctly, audit trail information is correct in MicroLab and Configuration
Manager and results file are saved correctly.
User Identification — Type your user identification.
Group — Select your group from the drop-down list.
Project — Select your project from the drop-down list.
Password — Enter your password.

NOTE When MicroLab Mobile 21 CFR part 11 is used, passwords must be alpha numeric
only. Do not use special characters such as $, @, and so on.

OK — Click OK to log on and exit the dialog box. The software is now unlocked.
Cancel — Click Cancel to exit the dialog box without logging on. The software stays
locked.

E-sign
Click E-sign to apply an electronic signature. Any User can “Sign” the method or
results. To perform Approval – 1 and Approval – 2 the User must be given
appropriate permission in Spectroscopy Configuration Manager. You do not need
to login to the MicroLab software to approve, however when the Signature dialog
appears the User will need to enter their credentials to perform the Approval – 1 or
Approval – 2. The original User who was logged in before the Approval is performed
will remain logged in. If the account of the user logged in to the MicroLab software
is deactivated or locked, when cancelling out of the e-Signature dialog the Lock
dialog will appear. The original user account must be unlocked by the Configuration
Manager Administrator before the MicroLab software can be unlocked.

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 MicroLab with 21 CFR Part 11

User Identification — This field displays the name of the current user. The
operator/approver must enter their user identification in this field prior to applying
an electronic signature.
Group — The group will automatically be populated once the user identification field
is entered. If the User is linked to more than one group, choose the appropriate
group.
Project — The project will automatically be populated once the user identification
field is entered. If the User is linked to more than one project, choose the
appropriate project.
Password — The operator/approver must enter their password in this field if they
are to apply an electronic signature.
Comment — In this field, type information about the action that is being signed off,
or the meaning of the signature. It is compulsory to enter a comment — if it is left
blank, when the 'Sign', 'Approval-1' or 'Approval-2' button is clicked, a message is
displayed stating that this is a required field.
Approval-1 — Click to apply an electronic signature at the Approval-1 level. A user
who ran the method cannot also approve the data, a message stating this is
displayed.
Approval-2 — Click to apply an electronic signature at the Approval-2 level. A user
who ran the application and created the data cannot also approve the data, a
message stating this is displayed.
The method or results will become locked once Approval – 2 has been performed.
This method or results can be opened and viewed, but no further modifications can
be performed. A new method can be created from this locked method.
MicroLab method and result files cannot be locked unless Approval-2 is performed.
A company SOP may be required to ensure no further modifications are made to
the file once the document has been signed by the Operator and Approver-1. Any
modification between performing the e-signature are detailed in the Audit Trail
including the e-signature events.

Reason for Change

This dialog box will open as soon as a change is made to the method. The method
is saved immediately after the 'Reason for change' dialog is completed.
This dialog box enables a user to enter a reason for any changes that have been
made to a method.
The information entered here will be displayed in the MicroLab report, the datalog
and the Audit log in SCM.

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 MicroLab with 21 CFR Part 11

The bottom part of the dialog box shows the log of the method including any
changes that have been made.

21 CFR part 11
Click to access the Audit Trails, Collect Parameters and Analysis Parameters tabs.

Audit trail
The method and results audit trails are displayed, showing all recorded actions
including:
 Method and results save location
 Method used for re-analysis
 Method parameter changes
 Reason for change
 Method run started
 Method run stopped
 Unexpected instrument failure, method run stopped
 Method or results authorized
 Residual Applied

For each entry above, a combination of the following information is also logged:
 SDAdministrator server/database/file name
 Local Date and Time
 GMT Date and Time
 Workstation name
 User: Group/Project/User ID
 Username
 User Description
 Instrument Serial Number
 Validated comment
 Software version number
 Firmware version number

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 Measuring Samples

7 Measuring Samples
Cleaning the sample interface 53
Collecting a background measurement 54
Collecting the sample measurement 54

The MicroLab PC and MicroLab Mobile software are designed to walk the user
through sample measurement. The software display images and instructions of the
actions that are required by the user for sample measurement. Following the
instructions on the screen ensures consistent measurement results. For any
sample measurement, the following steps are taken:
 Clean the sample interface.
 Collect a background.
 Place the sample to be measured.
 Collect the sample measurement.

Cleaning the sample interface

The first step in making a sample measurement is to ensure that the sample
mounting interface is clean of any residue from previous samples or from general
use and storage. For specific instructions for cleaning, refer to the appropriate
instrument operation manual supplied with the system.

CAUTION Do not break the spectrometer seal and attempt to clean interior surfaces.
Breaking the seal will void the warranty.

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 Measuring Samples

Collecting a background measurement

It is recommended that the system is configured to collect a background before

every sample.
Before you begin an analysis, the software will automatically collect a background
spectrum when the method is configured as recommended. The background
measurement (with no sample present) provides a baseline profile of the current
system conditions and enables you to factor out any anomalies occurring in both
the background and sample spectrum.

NOTE As mentioned above, before collecting a background, ensure that the sample
interface is clean. To clean the sample interface, a suitable solvent such as
methanol, acetone or isopropyl alcohol should be used. See the instrument
operation manual for more detailed information.

To collect a background measurement:

1 On the Home screen, ensure that the appropriate method is active, then click
START to initialize background sample analysis.
2 Click Next. A brief check of the sample interface (that is, the crystal) will occur.
Following a successful test, the system gathers a ‘background’. Background
progress is indicated by a status bar.

NOTE Only click HOME to go back to the main home screen if you wish to start your
analysis over.

Collecting the sample measurement

To measure a sample:
1 To begin sample measurement, click the Start button on the Home screen.
2 As the software instructs, clean the sample interface for an ATR or
Transmission measurement.
 For a reflectance measurement on the Agilent 4100 ExoScan FTIR, the
reflection standard should be placed on the sample interface.

NOTE The sample surface should be cleaned with a soft tissue and an appropriate solvent
such as methanol, ethanol or acetone.

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 Measuring Samples

3 Click the Next button. Clicking the Home button will stop the measurement and
return you to the Home screen.
The Clean Crystal Check will be conducted if it has been selected in the
method. This will check for absorbance over a stored reference. If any
absorbances are found, the software will instruct you to clean the sample
interface and start again.

NOTE If the clean crystal check continually fails, the stored background scan may be
corrupted. If this occurs, the clean background can be reset by clicking Advanced
Features > Diagnostics then Reset Clean Check in the Diagnostics dialog box. This
will clear the stored background.

4 Following the crystal check (if specified), the software will collect the
background sample. Background samples are collected either at every scan or
after a specified time interval, as specified in the method.
The software will instruct you to apply the sample to the sample interface. The
picture displayed will match the configuration of the system. Once the sample
is in place, click Next.
5 The software will display a graph showing the intensity (absorbance) of the
sample measurement. This screen is used to ensure that the sample has been
correctly placed at the sampling interface.
 For oil applications using Agilent 4500t FTIR, the value should be
maximized.
 For Agilent 4100 ExoScan FTIR applications using reflectance, the value
should be between 0.1 and 2 AU; ATR measurements should be between
0.05 and 1 AU.
6 Enter a file name in the Sample ID field; this will be the file name under which
the sample data is saved. Enter further information about the sample in the
Comment field.
7 Click the Next button to begin sample measurement. The software will co-add
sample scans as specified in the method.
8 During sample measurement, the sample needs to remain at the focus of the
sampling technology.
 For the Agilent 4500t FTIR, the sample cell should not be adjusted during
the measurement.
 For the Agilent 4100 ExoScan FTIR, the instrument should not be moved
from the sample surface during the measurement.
The software monitors the sample signal during measurement. If the signal
falls below a preset threshold, the collection will stop. Once the sample focus is
regained, the software will immediately start collecting data.

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 Measuring Samples

NOTE The progress bar shows the advancement of the data collection. When the progress
bar is complete, the prompt will change to Transferring Data. Once this occurs, the
measurement is complete, and the instrument can be removed from the sample.

9 When the sample measurement is complete, the software will display the
method results in the Results screen. The sample spectrum and the calculated
method results will automatically be saved. The data can be returned to at any
time from the Previous Results screen.

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 Reviewing Results

8 Reviewing Results
MicroLab Mobile 57
MicroLab PC/MicroLab Lite 60
MicroLab Report Creation 65

MicroLab Mobile

Results screen
For component methods, the Results screen shows the calculated component
values. Component values are ordered relative to their critical limits; those values
outside of the critical range are listed first followed by values outside of the
marginal range. The components within the acceptable range are shown last in
green.
 Green results show that the sample is within adjustable limits.
 Yellow results show that the sample is between marginal and critical limits.
 Red results show that the sample is above or below critical limits.
Home: This button returns the software to the Home screen.
Next: This button returns the software to the Sample Collection page for
measurement of additional samples.

Handling data
The Menu button enables you to choose Data Handling. This button allows the user
to input a Sample ID and comments if not previously entered. The system’s auto-
save feature will save the Comment field and generate a new file based on the
sample ID if one is entered.

NOTE The auto save feature will always save the current file with a sample ID and a time
date stamp. This prevents the user from saving over a previous sample result.

Home: Returns the software to the Home screen.

Next: Takes the software back to the start sample screen to measure the next
sample.

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 Reviewing Results

Re-Analyze: Enables you to perform the calculations of a different method on the

currently viewed data. This is useful when it is not possible to recollect the sample
data.

NOTE The Re-analyze feature should be used only with data collected at the same
spectral resolution as the method chosen. Differences in spectral resolution can
affect quantitative results.

Export: Enables you to export collected data to other analytical software packages.
The exported file will be saved with the same file name as the sample, except the
extension will be *.csv, *.asp or *.spc. It will be saved into the Results directory.
Peak Picking: Enables the user to define peaks to be marked on the spectrum being
reviewed. This is done by right clicking on the spectrum and choosing Peak Pick
from the menu. To mark peaks on the spectrum, draw a threshold line by clicking,
dragging, and clicking again. This can be repeated multiple times to define several
peaks on the spectrum. The peaks will print on any report generated and will keep
with the data file. Once done, right click again and de-select Peak Pick from the
menu.
Report templates incorporate a peak picking table. For the selected peaks, the peak
values appear in the table in the order they were selected.

Importing spectra into GRAMS

To import data to SPC format:
1 Open GRAMS/AI on your computer and click File > Import/Export. Select the
ASCII file converter. Then, click the Import button.
2 Browse the drives and directories to locate the file(s) you wish to import. When
importing, remember that most file converters expect a particular input file
name extension. For example, the ASCII converter looks for files with the *.ASP
file name extension. (If needed, change Files of type to All Files (*.*).)
You may select multiple files by pressing the CONTROL key while clicking each
file name.
Click Open. The File Import dialog box displays the name of the file to import. (If
you are importing more than one file, the name of the first file will be displayed.)
3 Rename the file, if desired. To write the newly created file to a different
directory, precede the file name with the complete directory path. Otherwise, it
will be saved in the same folder as the ASP file. (You must have read/write
access to the output directory.)
4 Choose an experiment key extension from the Output File Type list. Leave it set
to the default Spectra (*.spc).

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 Reviewing Results

5 Select an Output Rename option. Leave it as Manual.

6 Click Auto-open to automatically open the converted file in GRAMS/AI. (Auto-
open will not open multiple files. Auto-open will apply to the last file converted.)
7 From the File Import dialog box, click OK.
As the file is converted, GRAMS Convert Application reads in the file to import and
writes a new file to disk. Once the conversion process is complete, you can load the
file into GRAMS/AI using the File > Open Trace command.
As the conversion proceeds, any messages or errors are displayed. If many files are
being converted, you can switch back to GRAMS/AI or any other Windows program
and the conversion continues. Note that the Convert program is actually a separate
application named GRAMSC32.EXE and can be independently started from
Windows from GRAMS/AI. The File > Import/Export command launches this
application with a special command line switch, which causes it to automatically
exit after the conversion.
Report: Clicking the Data Handling button enables you to save a report. Reports are
*.PDF files, which detail the component results for component methods or the
library search results for Qualitative Search methods. The reports are saved in the
Results directory and can be synchronized using MicroLab Lite.

Previous results
MicroLab Mobile’s Previous Results enables reviewing of data after collection has
occurred. Previous results are available under the Menu icon on the Home screen. A
list of previously collected samples is displayed on the Previous Results screen. In
order to move through the list, click the list and drag to scroll.
Home: Returns the software to the Home screen.
View: Opens the data file for viewing. The data will be presented in an identical way
to the Results screen shown in the Reviewing Results section on page 57.
Report: From the Menu button, the Report button will generate a PDF report as
specified in the Reports page section on page 26.

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 Reviewing Results

MicroLab PC/MicroLab Lite

MicroLab PC/MicroLab Lite enable further data analysis than is available within
MicroLab Mobile. Due to the screen size, spectra are not currently displayed in the
MicroLab Mobile software. MicroLab PC/MicroLab Lite enable viewing of the
spectra and review of the spectral regions that were used for the component
calculations. Once the data has been transferred to the computer (see Transferring
edited methods to MicroLab Mobile on page 32; transferring results is analogous to
transferring methods), it can be reviewed using the Previous Results feature of
MicroLab PC or MicroLab Lite. From the MicroLab PC Home screen, click the
Previous Results button; a screen will appear listing the all sample file names.
Home: Returns the software to the Home screen.
Import: Enables you to make additions to the Results screen.
Report: Generates a report for the sample if report template(s) is assigned in the
Reports page of the method. Refer to page 65 to assign a report template to a
method.
View: Returns the software to the Sample Results screen. The Sample Results are
always reviewable with the MicroLab software.
Overlay: The Overlay button appears when more than one spectral file is selected. It
allows the user to view up to 5 sample spectra in overlaid or stacked format for
comparison. The files must have the same abscissa type in order to be viewed
together.
Export: Enables you to export collected data to other analytical software packages.
The exported file will be saved with the same file name as the sample, except the
extension will be *.asp or *.spc. It will be saved into the Results directory.
Diag Info: Displays diagnostic information for the spectrometer connected to the
MicroLab software.

NOTE The software from the previous results section will operate as the results section
operates. The screens are identical. These features enable operators to review data.

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 Reviewing Results

Results screen

Results box
The results are color-coded for clarity and out-of-spec results are highlighted red
and are moved to the top of the list.
 Green results show that sample is within adjustable limits.
 Yellow results or close to acceptable limits.
 Red results show that sample are outside acceptable limits.
The Results table has two headers: Parameters and Current Level.

Viewing spectra regions

A unique feature of the MicroLab software enables you to compare samples at
specific regions. Simply double-click the individual parameters. The reference
spectra will appear alongside the sample spectra. Moving between categories is
accomplished by using the left and right arrows in the top right corner. You may
decide to compare sample and reference spectra in an Overlay or Stacked view.

Figure 1. Example of Stacked option

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 Reviewing Results

Figure 2. Example of Overlay option

NOTE To change between categories, right-click and scroll down to either option. The
screen will reflect the view you indicate.

Details
Click Details to view the spectrum of the sample. The MicroLab software will
display the sample spectra against the reference spectra.

NOTE You can zoom in on any portion of the spectra. Using the mouse or touch pad, click
on the graph and highlight the desired portion. The screen will automatically change
to the zoomed in portion.
To return to the full spectrum, right-click on one graph and choose Undo Zoom.

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Params
Click Params to view the following tabs:
 Collect Parameters: Shows a summary of method parameters.
 Analysis Parameters: Shows a summary of analysis on collected data.

Data handling
Click Data Handling to access the following features.
Report: Generates a report for the sample if report template(s) is assigned in the
Reports page of the method. The report outlines the preset parameters and shows
the results in relevant units compared to the reference oil or ASTM (American
Society for Testing and Materials) method where appropriate. Refer to page 65 to
assign a report template to a method.
Add To a Library: Enables you to add the sample spectra to an appropriate library.
Click ‘Browse’ to access the library. A list will appear that shows the libraries
available to you.
Add To Library will complete the process. Adding new spectra to the user’s library
enables the software to determine if the subsequent samples are similar.
Export: Enables you to export collected data to other analytical software packages.
Re-Analyze: Enables you to perform the calculations of a different method on the
currently viewed data. This is useful when it is not possible to recollect the sample
data.

NOTE The Re-analyze feature should be used only with data collected at the same
spectral resolution as the method chosen. Differences in spectral resolution can
affect quantitative results.

E-Sign
This is available in 21 CFR part 11 environments only. Click E-sign to apply an
electronic signature. See page 49 for more information.

21 CFR part 11
Displays a list of actions performed while running or editing a method or results.
See page 51 for more information.

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 Reviewing Results

Importing spectra into GRAMS

To import data to SPC format:
1 Open GRAMS/AI on your computer and click File > Import/Export. Select the
ASCII file converter. Then, click the Import button.
2 Browse the drives and directories to locate the file(s) you wish to import. When
importing, remember that most file converters expect a particular input file
name extension. For example, the ASCII converter looks for files with the *.ASP
extension. (If needed, change Files of type to All Files (*.*).)
You may select multiple files by pressing the CONTROL key while clicking each
file name.
Click Open. The File Import dialog box displays the name of the file to import (If
you are importing more than one file, the name of the first file will be displayed.)
3 Rename the file, if desired. To write the newly created file to a different
directory, precede the file name with the complete directory path. Otherwise, it
will be saved in the same folder as the ASP file. (You must have read/write
access to the output directory.)
4 Choose an experiment key extension from the Output File Type list. Leave it set
to the default Spectra (*.spc).
5 Select an Output Rename option. Leave it at Manual.
6 Click Auto-open to automatically open the converted file in GRAMS/AI. (Auto-
open will not open multiple files. Auto-open will apply to the last file converted.)
7 From the File Import dialog box, click OK.
As the file is converted, GRAMS Convert application reads in the file to import and
writes a new file to disk. Once the conversion process is complete, you can load the
file into GRAMS/AI using the File > Open Trace command.
As the conversion proceeds, any messages or errors are displayed. If many files are
being converted, you can switch back to GRAMS/AI or any other Windows program
and the conversion continues. Note that the Convert program is actually a separate
application named GRAMSC32.EXE and can be independently started from
Windows from GRAMS/AI. The File > Import/Export command launches this
application with a special command line switch, which causes it to automatically
exit after the conversion.
Done: Returns to a screen that prompts you to clean the sampling area and
sampling device. This prepares the spectrometer for the next sample. ‘Done’
enables you to run multiple samples without having to return to the Home screen.

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NOTE This option does not allow you to change unit information. If you are running
samples from different machines, you must return to the Home screen.

NOTE If you would like to stop the analysis, click the HOME button.

MicroLab Report Creation

Assigning a Report Template to a Method

MicroLab allows the user to choose from a list of report templates and associate
them with their specific methods. Each of the report templates are designated
when created to a method type or specific function in the software.
To assign a report template to a method:
1 Select Methods from the Home screen and then select the method where a
report template is desired. Select Edit.
2 From the method tabs, select Reports.
3 From the list of Available Report Templates, select one or more templates to
associate with the method. Then click on the Add button.
4 If automated report generation is desired, select the check box labeled Auto-
Report All Selected Reports. This will automatically generate all associated
reports at the end of the data analysis.
5 To remove an unwanted report, simply select the unwanted report and click the
Remove button.
6 Once all changes have been made, click the Save button to save the method or
Save As to save the method as a different method name.

Creating a new Report Template

When MicroLab PC is installed, it will also install an add-in to Microsoft Office’s
Word platform. The add-in allows the user to customize or create report templates
for use within the MicroLab software platform.

NOTE This feature is only supported on 32-bit installations of Microsoft Word 2010 or
greater.

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 Reviewing Results

The use of this function requires knowledge of Microsoft Word that may not be
covered in this manual.
To create a new report template:
1 Open Microsoft Word and create a new document.
2 Once this document is created, navigate to the View menu/tab.
3 A new feature has been added to the View Menu – MicroLab Reporting. This
includes two buttons: Report Designer and Perform Merge.
4 To begin creating the document. Select the Report Designer function. The
schema associated with MicroLab will appear as a menu on the right of the
screen.
5 Decide the type of report that is needed and select it under Report Type. Types
of reports include the following:
a Component Report: This will only show up if the Method has been
designated as a component method in the method editor.
b Qualitative Search: This report template will only show up if the method has
been designated as a qualitative search method in the method editor.
c Data Collect Only: This report template will only show up if the method has
been designated as a Data Collect method in the method editor.
d Method Report: System level report for printing Method parameters.
e Log Report: System level report for printing the system log file.
6 Give the Report Template a name in the MicroLab Reporting Parameters block.
7 The Report Fields consist of parameter fields that are associated with the
MicroLab Software. Fields can be located in a variety of categories for the user,
from Results to Method Parameters. The user should take time to familiarize
themselves with the different categories. It is important to note that each type
of method has its own Method category and Result category. For example, a
Qualitative Search method has two categories that are related to it – Hit List
and Method Library. Information specific to this type of method and its
resultant files will be found here. Whereas more general information would be
found simply in Results or Method categories.
8 To add fields to the report, simply click and drag the field desired to the report
template page.
a The field added will only print out the information requested. Since this is in
Word, the user may add text at any point in time to identify fields or label
material.
b It is not recommended to use tables other than the predefined tables as
this will cause errors in the Report.

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 Reviewing Results

9 Predefined Tables for Component Reports and Search Hit Lists have been
configured for the user to simply click and drag into the report template.
10 At any time, to preview what the report would look like, select the Preview Rep
button located at the bottom of the MicroLab Reporting menu.
a This can also be accomplished through the Perform Merge function.
b It is always best to save the report and run true data against the method
where the reports are assigned to determine if the report is showing all
values necessary.
11 Once the Report has been edited appropriately, the file should be saved to the
report template folder for MicroLab. This folder is typically located in
C:\Users\Public\Documents\Agilent\MicroLab\rptTemplates.
a Save the file as docx file format.
12 There are several report templates that are supplied when the software is
installed. They may be edited. However, it is highly recommended that the user
save edited report templates as a different file name using the “Save As”
function of word, so that the original templates are left intact.

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 Updates and Troubleshooting

9 Updates and Troubleshooting

Firmware update 69
Troubleshooting 69

Firmware update

Occasionally Agilent will release updates to the firmware (software contained in the
FTIR spectrometer). These updates will generally correct bugs that have been
noticed by customers, and may expand upon the features that the system can
provide. Firmware updates will be provided as Microsoft Windows executables
files. These files may be provided directly to the customer, or may be made
available in conjunction with an update to the Agilent MicroLab PC application.
For Agilent 4300 Handheld FTIR firmware updates, please refer to the appropriate
instrument operation manual supplied with the system, or contact Agilent for more
information.

Troubleshooting

Initialization failure
If you see this error message:
Instrument failed to initialize
Instrument returned error code: -2.
The application will exit; then power-cycle the instrument and restart the
application.
Upon loading the software, the spectrometer is not connected to the computer. If
using the handheld PC with MicroLab Mobile, verify that the instrument displays a
green light on the power button, and verify that the ‘Bluetooth’ communications are
turned ‘On’ on the handheld PC. The instrument must be connected for either the
MicroLab Mobile or MicroLab PC software. The instrument is not required for
MicroLab Lite.

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 Updates and Troubleshooting

Report template creation failure

Refer to page 65 for more information on requirements and steps to create or
customize a report template.

Gain changes did not save

If the gain remains the same after you have adjusted and saved the gain value,
causing the instrument status indicator to turn from green to yellow, check the
following:
 In MicroLab PC/MicroLab Mobile software, under Methods > Select the method
> Click Edit > Navigate to the Instrument page, ensure that the ‘Set Method Gain’
checkbox is not selected.
 In the Diagnostics page (in MicroLab OQ, or, through Advanced Features in
MicroLab PC/MicroLab Mobile) > Click on Gain Adjust > Adjust the gain value >
Click on Set Instrument Default Gain to save the gain as instrument default.
Selecting Set Method Gain only saves the gain to the method being used.

Database access issues

If you see this error message when attempting to connect to the server after an
SDA installation (in 21 CFR part 11 environment):
Error: Server Connection Error
For Scenario 1 installations, restart the PC and open SDA again to successfully
connect the server.
For Scenario 2 and 3 installations, ensure the PCs are visible to on the network,
disable all firewalls and restart the PCs. Attempt to connect to the SDA server
again.
Refer to the 21 CFR installation instructions for more information.
Ensure that the user is assigned to a Group and Project that has access to both
System Check Database and Public Database if running System Check test in
MicroLab PC or MicroLab OQ. Refer to SCM User’s Guide for more information.

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 Appendix

Appendix A: MicroLab File Type

The following table describes the different file types that MicroLab uses and accepts.

Table 1 MicroLab File Type

File Type File Comments

Extension

Agilent Library Files *.a2l All three files are generated and stored together when a library is created in
*.a2x MicroLab PC/Lite. When exporting a library, all three files must be together.
*.lib • *.a2l file contains the actual library contents;
• *.a2x file is the associated blank results holder;
• *.lib file contains the library title for identification.

Agilent Method File *.a2m Method file is used to store one of the following method types:
• Data collect only, or
• Qualitative (library) search, or
• Component type methods.

Agilent Result File *.a2r This is a spectral file format, and generates one of the three possible result file sub-
types according to the method type selected:
• Spectral results
• Library results with normalized spectra
• Component results and spectra

Agilent Security Setting *.a2s This file stores user login settings and password. It is an internal file and should not
File be moved or deleted.

MicroLab compatible file types

Spectral File *.asp MicroLab PC/Lite can view and import this spectral file type and/or auto export this
file type.

Thermo Galactic / *.spc MicroLab PC/Lite can view and import this spectral file type and/or auto export this
GRAMS file type.

GRAMS PLS1 Text *.txt The text format of GRAMS model’s instructions is implemented into a component
Model method. This file is generated by GRAMS IQ software after appropriate model
building.

Eigen Vector Models *.xml MicroLab PC/Lite uses XML file format to generate a quantitative result within a
component method. Only applicable to PLS1 multivariate model type.

Agilent MicroLab *.mqm Generated by MicroLab Quant, and can be used by MicroLab Quant/PC/Lite in
Quant Model component method to generate a numerical result.

MicroLab Quant *.mqp It is used to save MicroLab Quant workflow and is only applicable to MicroLab
Project Quant.

Agilent MicroLab *.a2q This file is used for MicroLab PC, and is only generated with MicroLab Expert
Expert Quant Model software package v1.1.
File

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Agilent MicroLab Software Operation Manual 72

In This Book

The manual describes the following:

 Introduction
 MicroLab Mobile
 MicroLab PC
 MicroLab Quant
 MicroLab OQ
 MicroLab with 21 CFR part 11
 Measuring Samples
 Reviewing Results
 Updates and Troubleshooting

www.agilent.com
© Agilent Technologies, Inc. 2019

Edition 8, 11/2019

*0020-410*
0020-410