2014 Agilent Techologies Mass Hunter Workstation Software Quantitative Analysis Familiarization Guide
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Agilent Technologies
Agilent MassHunter
Workstation Software
Quantitative Analysis
Familiarization Guide
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
Notices
© Agilent Technologies, Inc. 2014
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Manual Part Number
G3335-90152
Edition
Second edition, February 2014
Printed in USA
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This guide is valid for the B.07.xx or later
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station Software - Quantitative Analysis
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Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 3
In this Guide...
The Familiarization Guide presents step-by-step exercises to
help you learn to use the Quantitative Analysis program. You
can do these exercises with the demo batches DrugsOfAbuse
and LC-QTOF Pesticide, shipped with the system in the Data
folder of your installation disk, or with data you acquire.
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
In this exercise, you set up a batch table, a quantitation method,
and target compounds, using acquired data files, analyze the
batch, and save the results. This chapter is applicable for uses of
the Agilent 6400 Series Triple Quad LC/MS system and the
Agilent 7000 Series Triple Quad GC/MS system.
2 Set Up and Quantitate a Batch of Acquired Q-TOF Data Files
In this exercise, you set up a batch table, a quantitation method,
and a target compound, using acquired data files, analyze the
batch, and save the results.
3 Review Quantitation Results
In this exercise, you inspect the sample and compound data in a
batch file, customize layouts, and export your batch results to a
Microsoft Excel file.
4 Use Tools to Evaluate Results
The tools in this exercise make it easier for you to evaluate and
obtain more accurate quantitation results.
5 Work With Quantitation Reports
In this exercise, you generate reports using specified templates,
then review these reports in Microsoft Excel.
6 Reference
This section provides an overview of the special features of
Quantitative Analysis.
4 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
Choosing the Correct Quantitative Analysis Icon
Depending on how the Quantitative Analysis program was
installed, you may find several different icons on the desktop,
each representing a different instrument type. When you start
the Quantitative Analysis program from these icons, the default
values and some of the features are customized to the selected
instrument type.
When you click any of these icons, the full name of the installed
program is displayed. Make sure you choose the icon that
matches the type of data you want to analyze.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 5
Before You Begin These Exercises
Be sure the data files you will be using as you complete the
exercises in this document are on your PC.
• If the default MassHunter Quantitative Analysis Software
Supplemental installation was completed, the data files
needed for these exercises should be present in
MassHunter/Data/QuantExamples.
• If these files were not already copied to your PC, copy the
folder named Data from the Supplemental folder on your
installation disk, in an uncompressed format, to any location
on your hard disk.
6 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 7
Contents
Exercise 1 Set Up and Quantitate a Batch of Acquired MRM Data Files 9
Task 1. Set Up a New Batch 11
Task 2. Set Up a New Method for the Batch 14
Task 3. Set Up Target Compounds 17
Task 4. Set Up Quantitation 20
Task 5. Set the Integrator 26
Task 6. Analyze and Save the Batch 28
Exercise 2 Set Up and Quantitate a Batch of Acquired Q-TOF Data Files 29
Task 1. Set Up a New Batch 31
Task 2. Set Up a New Method for the Batch 34
Task 3. Set Up Target Compounds 38
Task 4. Set Up Quantitation 39
Task 5. Analyze and Save the Batch 41
Exercise 3 Review Quantitation Results 43
Task 1. Navigate the Batch Table Results 44
Task 2. Change Result Window Layouts 49
Task 3. Export and Print Results 57
Exercise 4 Use Three Tools to Evaluate Results 59
Task 1. Adjust the Calibration Curve Fit 60
Task 2. Integrate Without Parameters 63
Task 3. Detect Outliers 78
Exercise 5 Generate Quantitation Reports 83
Reference 89
Ten Main Capabilities 90
9
Agilent MassHunter Workstation Software Quantitative Analysis
Familiarization Guide
Agilent Technologies
Exercise 1
Set Up and Quantitate a Batch of
Acquired MRM Data Files
Task 1 . S et U p a New B a t c h 11
Task 2. Set Up a New Method for the Batch 14
Task 3 . S et U p Ta r g et C o m p oun d s 17
Task 4. Set Up Quantitation 20
Task 5. Set the Integrator 26
Task 6. Analyze and Save the Batch 28
In this exercise, you set up a quantitation method for a batch of acquired data
files. You carry out the exercise with the DrugsOfAbuse data files on your
installation disk and learn how to perform the following tasks:
•Set up a Batch Table containing unknown sample and calibration data files
for drugs of abuse: amphetamine, cocaine, methamphetamine, and MDMA.
•Set up a new quantitation method based on the calibration standard of the
highest concentration.
•Set up target compounds.
•View the MRM transitions and chromatographic parameters for the
compounds in the data file.
•Set up an internal standard for each of the compounds.
•Set up quantitation for the method.
•Create levels from calibration samples.
•Set up qualifier ions and the calibration curve.
•Quantitate the batch and save the results.
10 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Each exercise is presented in a table with three columns:
•Steps – Use these general instructions to proceed on your own to explore
the program.
•Detailed Instructions – Use these if you need help or prefer to use a
step-by-step learning process.
•Comments – Read these to learn tips and additional information about each
step in the exercise.
Before you begin...
Make sure that you have copied the DrugsOfAbuse folder from the
Supplemental/Data/Quant Examples/QQQ folder of the installation disk to a
folder on your system. If the default MassHunter Quantitative Analysis
Software Supplemental installation has been completed, then the data files
needed for these exercises should be present in
MassHunter/Data/QuantExamples.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 11
Set Up and Quantitate a Batch of Acquired MRM Data Files 1
Task 1. Set Up a New Batch
Task 1. Set Up a New Batch
In this task, you set up a Batch Table containing data files for three unknown
samples and several calibration samples of drugs of abuse: amphetamine,
cocaine, methamphetamine, and MDMA.
Steps Detailed instructions Comments
1Create a new batch to hold
samples.
•Select all of the data files from
the DrugsOfAbuse folder.
•Name the batch file, iii_test_01,
where the letters“iii” are your
initials.
aTo start the Quantitative Analysis
program, click the Quantitative
Analysis (QQQ) icon on your desktop.
When you first use the program, the
default layout appears, as shown in
Figure 1.
•You can also access the program by
clicking Programs > Agilent >
MassHunter Workstation >
Quantitative Analysis (QQQ) from
the Start menu.
•Different features are available
when you are working with QQQ
data.
Figure 1 Default layout
12 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Task 1. Set Up a New Batch
bClick File > New Batch. The system
opens the New Batch dialog box.
cNavigate to the folder \Your Directory
\DrugsOfAbuse\.
dType the batch file name iii_Test_01
and click Open.
•If the default layout is not present,
click Restore Default Layout on the
toolbar before creating a new batch.
2Add all the samples in the
DrugsOfAbuse folder to the batch.
a All Samples should be selected. Click
OK to add them to the batch.
The Batch Table is no longer empty. It
now contains the calibration, QC, and
unknown samples. See Figure 2.
•Note that only three of the files are
unknown samples, one is a blank,
five are calibration files at different
calibration levels, and two are QC
samples.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 13
Set Up and Quantitate a Batch of Acquired MRM Data Files 1
Task 1. Set Up a New Batch
Figure 2 Batch Table containing Drugs of Abuse samples before quantitation
Steps Detailed instructions Comments
14 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Task 2. Set Up a New Method for the Batch
Task 2. Set Up a New Method for the Batch
This task shows you how to set up a new quantitation method based on the
calibration data file with the highest concentration of sample.
Steps Detailed instructions Comments
1Create a new method from
acquired MRM data.
aUse the cursor to highlight the
calibration standard that has the
highest concentration level, as shown
in the figure below.
•Using a sample with strong signals
for the compounds, such as a
high-concentration calibration
sample, lets the program create a
method with the appropriate
retention times and qualifier ratios.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 15
Set Up and Quantitate a Batch of Acquired MRM Data Files 1
Task 2. Set Up a New Method for the Batch
bClick Method > Edit to switch to
method editing mode.
The Method Tasks appear in the
column to the left of the view, as
shown in Figure 3.
•Note that Figure 3 shows the
default layout for method editing.
•If the default layout is not present,
click Restore Default Layout on the
toolbar before creating a new
method in the next step.
Figure 3 Method Edit mode
Steps Detailed instructions Comments
16 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Task 2. Set Up a New Method for the Batch
cUnder Method Tasks in the sidebar to
the left of the Method Table, click
New/Open Method > New Method
from Acquired MRM Data.
dSelect No to the prompt Would you
like to apply this method to the
batch? The system displays a New
method From Acquired Data dialog
box.
eClick CMAMCal_L5.d and click Open
to import acquisition method
information.
•You can also click Method > New >
New Method from Acquired MRM
Data.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 17
Set Up and Quantitate a Batch of Acquired MRM Data Files 1
Task 3. Set Up Target Compounds
Task 3. Set Up Target Compounds
With this task, you learn to inspect the MRM transitions and the RT data for
the new quantitation method, which you can change for individual target
compounds. You also learn to set up an ISTD compound for each target
compound.
Steps Detailed instructions Comments
1Check the new quantitation
method created from the imported
acquisition method for MRM
transitions.
aUnder Method Tasks in the sidebar to
the left of the Method Table window,
click Method Setup Tasks > MRM
Compound Setup.
•The compound names associated
with MRM transitions are entered
in the acquisition method. By
default, the largest signal is chosen
as the quantifier ion.
18 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Task 3. Set Up Target Compounds
bTo inspect the imported retention time
data, click Method Setup Tasks >
Retention Time Setup.
•You can modify data fields in blue
for individual compounds.
2Set up ISTD compounds.
•Assign the corresponding
deuterated compound as the
internal standard (ISTD) for each
target compound.
aClick Method Setup Tasks > ISTD
Setup.
bFor each target compound row, click
the down arrow in the ISTD Compound
Name cell.
•Do not attempt to enter the ISTD
name into the ISTD compound row.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 19
Set Up and Quantitate a Batch of Acquired MRM Data Files 1
Task 3. Set Up Target Compounds
cClick the ISTD name associated with
the target compound.
dType the ISTD concentration (ISTD
Conc.) for each ISTD compound
(50.0000 in this example).
Steps Detailed instructions Comments
20 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Task 4. Set Up Quantitation
Task 4. Set Up Quantitation
This task presents instructions for setting up the quantitation parameters for
the method’s:
•Calibration levels
•Qualifier ions
•Calibration curve fit
Steps Detailed instructions Comments
1Create five calibration levels for the
first compound.
aFrom the main menu select
Method>Create Levels from
Calibration Samples. The Calibration
table opens under each Quantifier in
the Method Table.
bFor one of the Quantifiers, change the
default concentrations to the actual
concentration for each level.
•L1–2.5000
•L2–5.0000
•L3–12.5000
•L4–25.0000
•L5–125.0000
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 21
Set Up and Quantitate a Batch of Acquired MRM Data Files 1
Task 4. Set Up Quantitation
2Copy the calibration levels and
concentrations to the other
compounds.
aClick Method > Copy Calibration
Levels To...
The system displays the Copy
Calibration Levels To dialog box.
bClick Select All, and then click OK.
cClose the Compound Information
window and the Sample Information
window in the lower half of the
Quantitative Data Analysis main view.
Steps Detailed instructions Comments
22 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Task 4. Set Up Quantitation
dBrowse the Method Table to compare
the calibration concentration setup
among the four target compounds,
Amp, Cocaine, Meth, and MDMA.
.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 23
Set Up and Quantitate a Batch of Acquired MRM Data Files 1
Task 4. Set Up Quantitation
3Set up qualifier ions and a
calibration curve.
aUnder Method Setup Tasks, click
Qualifier Setup, and inspect the
Qualifier setup parameters.
•The system automatically populates
the qualifier setup parameters when
it imports MRM acquisition
information.
•During method creation, additional
MRM transitions besides the
quantifier ion for a compound are
assigned as qualifier ions.
Steps Detailed instructions Comments
24 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Task 4. Set Up Quantitation
bUnder Method Setup Tasks, click
Calibration Curve Setup.
cFor each target compound, change the
CF Origin to Force.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 25
Set Up and Quantitate a Batch of Acquired MRM Data Files 1
Task 4. Set Up Quantitation
4Validate the method. aUnder Save/Exit, click Validate to
validate the method setup.
bAfter the validation message appears,
click OK.
cClick Save/Exit > Exit.
dSelect None under Additional batch
processing after applying the method,
and click Yes to the Would you like to
apply this method to the batch?
prompt.
•You can view any validation errors
that do occur at the bottom of the
screen.
Steps Detailed instructions Comments
26 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Task 5. Set the Integrator
Task 5. Set the Integrator
Steps Detailed instructions Comments
1Change the default integrator to
MS-MS.
aClick Method >Edit or press F10.
bClick Method > Advanced Tasks >
Integration Parameters Setup.
cIn the Method Table, click the box
located on the right side of the Int.
value.
.
dSelect MS-MS from the drop-down
menu..
The default and Agilent recommended
integrator for MassHunter Quant is the
Agile2 parameterless integrator. This
task changes the default Agile2
integrator to the MS-MS integrator to
demonstrate the procedure for
changing the integrator for all
compounds in a Quant method.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 27
Set Up and Quantitate a Batch of Acquired MRM Data Files 1
Task 5. Set the Integrator
eClick Apply to All.
fClick OK.
2Save the method. aUnder Save/Exit, click Exit.
bSelect None under Additional batch
processing after applying the method,
and click Yes to the Would you like to
apply this method to the batch?
prompt.
Steps Detailed instructions Comments
28 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
1 Set Up and Quantitate a Batch of Acquired MRM Data Files
Task 6. Analyze and Save the Batch
Task 6. Analyze and Save the Batch
In this exercise, you quantitate the batch and then save the results.
Steps Detailed instructions Comments
1Analyze the batch, and inspect the
results for each compound.
aClick the Analyze Batch icon
in the toolbar to start
batch analysis.
bPass the cursor over the quantitation
message for Sample 1.
cPass the cursor over the flags for the
first two calibration standards.
•Note that two calibration standards
contain outlier data.
•Note that the program found no
data for Amphetamine (Amp) in
Sample-1.
2Save the batch. aClick File > Save Batch.
bClick File > Close Batch to close the
batch.
Quantitation
message
Outlier flag
messages
29
Agilent MassHunter Workstation Software Quantitative Analysis
Familiarization Guide
Agilent Technologies
Exercise 2
Set Up and Quantitate a Batch of
Acquired Q-TOF Data Files
Task 1 . S et U p a New B a t c h 31
Task 2. Set Up a New Method for the Batch 34
Task 3 . S et U p Ta r g et C o m p oun d s 38
Task 4. Set Up Quantitation 39
Task 5. Analyze and Save the Batch 41
In this exercise, you set up a quantitation method for a batch of acquired
Q-TOF data files. You carry out the exercise with the LC-QTOF Pesticide data
files on your installation disk and learn how to perform the following tasks:
•Set up a Batch Table containing sample and calibration data files for the
solvent.
•Set up a new quantitation method based on the calibration standard of the
highest concentration.
•Set up a target compound.
•View the product ion and chromatographic parameters for the solvent
compound in the data file.
•Set up quantitation for the method.
•Create levels from calibration samples.
•Set up qualifier ions and the calibration curve.
•Quantitate the batch and save the results.
30 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
2 Set Up and Quantitate a Batch of Acquired Q-TOF Data Files
Each exercise is presented in a table with three columns:
•Steps – Use these general instructions to proceed on your own to explore
the program.
•Detailed Instructions – Use these if you need help or prefer to use a
step-by-step learning process.
•Comments – Read these to learn tips and additional information about each
step in the exercise.
Before you begin...
Make sure that you have copied the LC-QTOF Pesticide folder from the
Supplemental/Data/Quant Examples/Q-TOF folder of the installation disk to a
folder on your system. If the default MassHunter Quantitative Analysis
Software Supplemental installation has been completed, then the data files
needed for these exercises should be present in
MassHunter/Data/QuantExamples.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 31
Set Up and Quantitate a Batch of Acquired Q-TOF Data Files 2
Task 1. Set Up a New Batch
Task 1. Set Up a New Batch
In this task, you set up a Batch Table containing data files for calibration
samples of the solvent. Many of the tasks in this section are similar to the
tasks in Exercise 1.
Steps Detailed instructions Comments
1Create a new batch to hold
samples.
•Select all of the data files from
the LC-QTOF Pesticide folder.
•Name the batch file, iii_test_01,
where “iii” are your initials.
aTo start the Quantitative Analysis
program, click the Quantitative
Analysis (Q-TOF) icon on your
desktop. When you first use the
program, the default layout appears, as
shown in Figure 4.
•You can also access the program by
clicking Programs > Agilent >
MassHunter Workstation >
Quantitative Analysis (Q-TOF) from
the Start menu.
Figure 4 Default layout
32 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
2 Set Up and Quantitate a Batch of Acquired Q-TOF Data Files
Task 1. Set Up a New Batch
bClick File > New Batch. The system
opens the New Batch dialog box.
cNavigate to the folder \Your Directory
\LC-QTOF Pesticide\.
dType the batch file name iii_Test_01
and click Open.
•If the default layout is not present,
click Restore Default Layout on the
toolbar before creating a new batch.
2Add all the samples in the
LC-QTOF Pesticide folder to the
batch.
aThe system displays the Add Samples
dialog box. All Samples should be
selected. Click OK to add them to the
batch.
The Batch Table is no longer empty. It
now contains the samples. See
Figure 5.
•Note that there are four calibration
samples.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 33
Set Up and Quantitate a Batch of Acquired Q-TOF Data Files 2
Task 1. Set Up a New Batch
Figure 5 Batch Table containing samples before quantitation
Steps Detailed instructions Comments
34 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
2 Set Up and Quantitate a Batch of Acquired Q-TOF Data Files
Task 2. Set Up a New Method for the Batch
Task 2. Set Up a New Method for the Batch
This task shows you how to set up a new quantitation method based on a batch
containing calibration sample data files. In this task we will use a single
calibration sample and extract from it the necessary data to add a calibration
compound to the method.
The procedure described in Task 2 is a manual one. There is also an automated
procedure in MassHunter that allows you to create a quantitation method that
adds a large number of calibration compounds in a single step using acquired
scan data with a library search. In the automated method, MassHunter
analyzes a data file, and using search ID parameters that you specify,
identifies compound names, the target ion, qualifier ions and ratios, and
retention times. Then it uses this information along with other default
parameters to fill in initial values for the quantitation method. This automated
method greatly reduces the time required for method creation.
Additionally, you can add compounds found in Qualitative Data Analyses by
transferring the data from Qual to Quant using CEF files. Refer to your online
Help for more details.
Steps Detailed instructions Comments
1Create a new method from
acquired Q-TOF data.
aUse the cursor to highlight the
calibration standard that has the
highest concentration level, as shown
in the figure below.
•Using a sample with strong signals
for the compounds, such as a
high-concentration calibration
sample, lets the program create a
method with the appropriate
retention times and qualifier ratios.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 35
Set Up and Quantitate a Batch of Acquired Q-TOF Data Files 2
Task 2. Set Up a New Method for the Batch
bClick Method > Edit to switch to
method editing mode.
The Method Tasks appear in the
column to the left of the view, as
shown in Figure 6.
•Note that Figure 6 shows the
default layout for method editing.
•If the default layout is not present,
click Restore Default Layout on the
toolbar before creating a new
method in the next step.
Figure 6 Method Edit mode
Steps Detailed instructions Comments
36 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
2 Set Up and Quantitate a Batch of Acquired Q-TOF Data Files
Task 2. Set Up a New Method for the Batch
cIn the Sample Information window,
click the middle of the peak at
approximately 4.82 on the x-axis.
Right-click and click Extract
Spectrum.
dClick the largest ion, 396.0966.
Right-click that location and click New
Compound.
•To accurately select the ion, hold
down the right mouse button while
hovering over the spectra and zoom
in on the range around the ion you
are trying to select.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 37
Set Up and Quantitate a Batch of Acquired Q-TOF Data Files 2
Task 2. Set Up a New Method for the Batch
eTy p e Tribenuron-methyl as the
Name in the Method Table. Keep this
compound selected in the Method
table while you add the qualifier in the
next step.
fTo once again display the spectrum for
Tribenuron-methyl, click at the peak
apex to display a line running through
the apex.
gClick 418.0776 to select that ion (blue
filled triangle).Right-click that location
and click New Qualifier.
•You can select more than one
qualifier ion.
•A blue triangle indicates the
selected m/z in the spectrum.
The qualifier is added to the
Method Table as shown.
Steps Detailed instructions Comments
38 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
2 Set Up and Quantitate a Batch of Acquired Q-TOF Data Files
Task 3. Set Up Target Compounds
Task 3. Set Up Target Compounds
With this task, you learn to inspect the product ions and the RT data for the
new quantitation method, which you can change for individual target
compounds.
Steps Detailed instructions Comments
1Check the new quantitation
method created from the Sample
Information window for the
product ion.
aTo inspect the retention time set from
the spectrum, click Method Setup
Tasks > Retention Time Setup.
bIn the Left RT Delta column, enter
0.2.
cIn the Right RT Delta column, enter
0.2.
•You can modify data fields in blue
for individual compounds.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 39
Set Up and Quantitate a Batch of Acquired Q-TOF Data Files 2
Task 4. Set Up Quantitation
Task 4. Set Up Quantitation
This task presents instructions for setting up the quantitation parameters for
the method’s:
•Calibration levels
•Qualifier ions
•Calibration curve fit
Steps Detailed instructions Comments
1Create four calibration levels. aFrom the main menu select
Method>Create Levels from
Calibration Samples. The Calibration
table opens under each Quantifier in
the Method Table.
bFor one of the Quantifiers, change the
default concentrations to the actual
concentration for each level.
•L1–2.5000
•L2–20.0000
•L3–50.0000
•L4–100.0000
40 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
2 Set Up and Quantitate a Batch of Acquired Q-TOF Data Files
Task 4. Set Up Quantitation
2Validate and save the method. aClick Save/Exit > Validate to validate
the method setup.
bAfter the validation message appears,
click OK.
cUnder Save/Exit, click Exit, then
select None under Additional batch
processing after applying the method,
and click Yes to the Would you like to
apply this method to the batch?
prompt.
•You can view any validation errors
that do occur at the bottom of the
screen.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 41
Set Up and Quantitate a Batch of Acquired Q-TOF Data Files 2
Task 5. Analyze and Save the Batch
Task 5. Analyze and Save the Batch
In this exercise, you automatically quantitate the batch and then save the
results.
Steps Detailed instructions Comments
1Analyze the batch, and inspect the
results for each compound.
•Examine the Quantitation
Message(s), which identify
samples with no quantitated
signals.
Click the Analyze Batch icon
in the toolbar to
start batch analysis.
2Save the batch. aClick File > Save Batch.
bClick File > Close Batch to close the
batch.
42 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
2 Set Up and Quantitate a Batch of Acquired Q-TOF Data Files
Task 5. Analyze and Save the Batch
43
Agilent MassHunter Workstation Software Quantitative Analysis
Familiarization Guide
Agilent Technologies
Exercise 3
Review Quantitation Results
Task 1. Navigate the Batch Table Results 44
Task 2. Change Result Window Layouts 49
Task 3. Export and Print Results 57
The tasks in this exercise show you how to inspect the sample and compound
data in a batch file, customize result layouts, export your data to Microsoft
Excel, and preview and print the data.
Use the DrugsOfAbuse batch in this exercise. Similar tasks can be performed
with Triple Quad data files, Q-TOF data files, and TOF data files.
Each exercise is presented in a table with three columns:
•Steps – Use these general instructions to proceed on your own to explore
the program.
•Detailed Instructions – Use these if you need help or prefer to use a
step-by-step learning process.
•Comments – Read these to learn tips and additional information about each
step in the exercise.
44 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
3 Review Quantitation Results
Task 1. Navigate the Batch Table Results
Task 1. Navigate the Batch Table Results
This task shows you how to scroll through your samples and compounds, while
observing changes in the Batch Table and compound information data. It also
shows you how to display various sample types.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 45
Review Quantitation Results 3
Task 1. Navigate the Batch Table Results
Steps Detailed instructions Comments
1Open the batch file
iii_Test_01.batch.bin, created in
Exercise 1.
aTo start the Quantitative Analysis
program, click the Quantitative
Analysis icon on your desktop .
bClick Open Batch on the toolbar to
display the Open Batch dialog box.
cNavigate to \Your Directory\
DrugsOfAbuse and click
iii_Test_01.batch.bin
•The main view that appears should
look like the one below. This is the
default layout and contains the
default column settings.
46 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
3 Review Quantitation Results
Task 1. Navigate the Batch Table Results
2(Optional) If you see a different
layout than the one in the figure on
the previous page...
•If fewer than three windows are
present in the main view, or they
are in a different arrangement,
restore the default layout.
•If the column settings are
different, restore the default
column settings.
•If panes other than the
Chromatogram pane are present
in the Compound Information
window, hide the other panes.
•To restore the default layout, click
Restore Default Layout on the toolbar
before scrolling from sample to sample.
•To restore the default column settings,
right-click anywhere in the Batch Table
window and click Restore Default
Columns.
•To hide extra panes, click the
highlighted icons other than the
Show/Hide Chromatogram icon in
the Compound Information toolbar.
•The default layout is set at the
factory and cannot be changed. If
you want to create your own layout,
see “Task 2. Change Result Window
Layouts” on page 49.
3Scroll from sample to sample until
you reach the end of the Batch
Tabl e, and then return to Cal-L5.
aClick the Next Sample arrow in the
Batch Table Standard toolbar until the
system displays the desired sample.
Inspect the changes in the Compound
Information window.
bTo return to Cal-L5, click the Previous
Sample icon in the Batch Table
Standard toolbar.
cSelect any cell in the row for sample
Calib_L4 in the Batch Table window to
view the changes.
•Note the linkage between the
highlighted data file in the Batch
Tab le and the chromatogram in the
Compound Information window.
•Note the changes in the Batch
Tab le and Compound Information of
amphetamine for each sample.
4Scroll from compound to
compound through all four
compounds.
aClick the Next Compound or Previous
Compound arrow in the toolbar until
the system displays the desired
compound.
bInspect the changes in the Batch
Tabl e, Compound Information, and
Calibration Curve windows.
cClick the down arrow next to the
Compound list.
dClick Cocaine.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 47
Review Quantitation Results 3
Task 1. Navigate the Batch Table Results
5Examine results for multiple
compounds.
•View the RT for each compound
for the Cal-L4 sample.
•After reviewing the results for all
the compounds, return to
viewing the cocaine results.
aClick the Display Multiple
Compounds/Samples in
Batch Table View icon in the
toolbar to display the
quantitation results for all target
compounds. You can also click View >
Batch Table Layout > Multiple
Compounds/Samples View.
bClick the Cal-L4 cell, and note the
difference in RT in the Compound
Information window for each
compound.
cTo return to the display of
detailed quantitation results
for the selected target
compound, click the Display
Single Compound/Sample in Batch
Tabl e icon in the toolbar.
dIf necessary, click the down arrow next
to the Compound list, and click
Cocaine.
A different set of columns is displayed
when you are in Multiple
Compounds/Samples View mode
versus Single Compound View mode.
If you add a column to the table when
you are in Multiple
Compounds/Samples View mode,
that change is not automatically made
in the Single Compound/Sample
View mode.
Steps Detailed instructions Comments
48 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
3 Review Quantitation Results
Task 1. Navigate the Batch Table Results
6View selected sample types.
•Display only the calibration
standards.
•Then display all sample types.
aClick the down arrow in the Sample
Ty pe drop down list. The Sample Type
dialog box is displayed.
bClear the <All> check box and mark
the Cal check box.
cClick OK.
The Batch Table should contain only
the Cal standards for cocaine.
dClick the down arrow in the Sample
Type drop down list.
eClick <All>, and then click OK.
The system marks all the check boxes
and displays all sample types.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 49
Review Quantitation Results 3
Task 2. Change Result Window Layouts
Task 2. Change Result Window Layouts
This task shows you how to customize your layout using the toolbar icons and
how to recreate the default layout.
.
Steps Detailed instructions Comments
1Use layout icons on the toolbar to
position the Batch Table,
Compound Information, and
Calibration Curve windows.
aClick the Layout – Table Left icon in
the toolbar .
bClick the Layout – Table Right icon in
the toolbar .
cClick the Layout – Table Top icon .
2Use layout icons on the toolbar to
maximize each individual window:
aClick the Maximize Table icon in the
toolbar .
bClick the Maximize Compound
Information icon in the toolbar .
cClick the Maximize Calibration Curve
icon in the toolbar .
dTo return to the default layout, click the
Restore Default Layout icon on the
toolbar.
3Change the panes in the
Compound Information window for
Cal-L4.
aIn the Batch Table, select the Cal-L4
row.
bIn the Compound Information toolbar,
click the Show/Hide Qualifiers icon
.
cClick the Show/Hide Spectrum icon
.
dClick the Show/Hide ISTD icon .
The layout and results look like those
in the following figure.
•This step assumes that you started
this task with just the
Chromatogram pane in the
Compound Information window.
•Changing the layout changes only
the position and visibility of the six
panes. The panes in the Compound
Information window are not
affected by changing the layout.
50 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
3 Review Quantitation Results
Task 2. Change Result Window Layouts
4Save the default layout without the
calibration curve.
aClose the Calibration Curve window.
bClick View > Window Layout > Save
Layout.
The system displays the Save Layout
File dialog box.
cName the layout file Batch Table plus
Compound Information, and click
Save.
Steps Detailed instructions Comments
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Review Quantitation Results 3
Task 2. Change Result Window Layouts
5Load the newly created layout. aClick Restore Default Layout on the
toolbar.
bClick View > Window Layout > Load
Layout.
The system displays the Load Layout
dialog box.
cClick Batch Table plus Compound
Information and click Open.
The results window should now look
like Figure 7.
Steps Detailed instructions Comments
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3 Review Quantitation Results
Task 2. Change Result Window Layouts
Figure 7 Results window
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 53
Review Quantitation Results 3
Task 2. Change Result Window Layouts
6Create the layout as shown in
Figure 8 on page 54.
aRestore the default layout (click
Restore Default Layout on the
toolbar).
bRight-click inside the title bar of the
Calibration Curve window, and then
mark the Floating check box.
cRight-click the title bar of the
Compound Information window, and
then mark the Floating check box.
dResize the windows to match the
layout in Figure 8.
•More than the Batch Table is on the
left.
Steps Detailed instructions Comments
54 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
3 Review Quantitation Results
Task 2. Change Result Window Layouts
Figure 8 Display with Calibration Curve and Compound Information windows floating
eRight-click inside the title bar of the
Compound Information window, and
then clear the Floating check box.
fResize the windows to match the
layout in Figure 9.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 55
Review Quantitation Results 3
Task 2. Change Result Window Layouts
Figure 9 Resized window
gRight-click inside the title bar of the
Calibration Curve window, and clear
the Floating check box.
hMove the Compound Information
window so that the layout corresponds
to the one pictured at the start of the
task.
Steps Detailed instructions Comments
56 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
3 Review Quantitation Results
Task 2. Change Result Window Layouts
7Recreate (do not restore) the
default layout.
aMaximize the program main view.
•Anchor the Calibration Curve
window first, and then the
Compound Information window, to
recreate the default layout.
•If after anchoring the two windows,
the calibration curve is on the left
side, right-click the title bar of the
Calibration Curve window and drag
it to the right. A gray rectangle
shows where this window will be
placed within the main view.
•Drag the calibration curve to the
bottom right corner of the main
view.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 57
Review Quantitation Results 3
Task 3. Export and Print Results
Task 3. Export and Print Results
This exercise shows you how to export your data to a Microsoft Excel file and
how to preview and print your Batch Table and compound information data.
Steps Detailed instructions Comments
1Export the batch file iii_Test_01.aTo m a k e the Batch Table window
active, click the title bar of the Batch
Tabl e window.
bClick File > Export > Export Table.
cSelect My Documents as the
destination directory.
dTy p e iii_Test_01.xlsx as the
export file name.
eClick Save. The Excel file My
Documents\iii_Test_01.xlsx opens
automatically.
•iii = User initials
Figure 10 Export results
2View the batch results as they
appear in Excel; then exit Excel.
•
aNote what is exported and what is not.
bClose Excel when you are finished.
58 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
3 Review Quantitation Results
Task 3. Export and Print Results
Figure 11 Batch table in Excel
3Preview printouts for Batch Table
and Compound Information data.
aIn Excel, click File > Print.
bInspect the Print Preview window to
make sure it looks the way you want it.
cClick File > Print.
dRepeat steps a-e for the compound
information.
eIf you are not moving on to Exercise 4,
click File > Save Batch.
fClick File > Exit.
You can also print the Batch Table
from the Print Preview program by
clicking the File > Print menu item in
the Print Preview program.
Steps Detailed instructions Comments
59
Agilent MassHunter Workstation Software Quantitative Analysis
Familiarization Guide
Agilent Technologies
Exercise 4
Use Three Tools to Evaluate Results
Task 1. Adjust the Calibration Curve Fit 60
Task 2. Integrate Without Parameters 63
Task 3. Detect Outliers 78
In this exercise, you will use three tools to help you evaluate and obtain more
accurate quantitation results:
•Curvefit Assistant, which calculates all combinations of curves and
presents results with an equation and confidence band
•Parameterless integrator, so you don’t have to figure out the parameters to
change to improve the integration
•Outlier messages to help you easily detect result values that are out of the
specified range
The DrugsOfAbuse batch is used in this exercise. The same tasks can be
performed with Triple Quad data files, Q-TOF data files, and TOF data files.
Each exercise is presented in a table with three columns:
•Steps – Use these general instructions to proceed on your own to explore
the program.
•Detailed instructions – Use these if you need help or prefer to use a
step-by-step learning process.
•Comments – Read these to learn tips and additional information about each
step in the exercise.
60 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
4 Use Three Tools to Evaluate Results
Task 1. Adjust the Calibration Curve Fit
Task 1. Adjust the Calibration Curve Fit
This task shows you how to find the accuracy outlier for a compound, adjust
its curve fit, and reanalyze the batch.
Steps Detailed instructions Comments
1If necessary, open the batch file
iii_Test_01.batch.bin.
aTo start the Quantitative Analysis
program, click the Quantitative
Analysis (QQQ) icon on your
desktop.
bClick Open Batch on the toolbar to
display the Open Batch dialog box.
cNavigate to \Your Directory\
DrugsOfAbuse and click
iii_Test_01.batch.bin.
•You can also access the program by
clicking Programs > Agilent >
MassHunter Workstation >
Quantitative Analysis (QQQ) from
the Start menu.
•If the default layout is not present,
click Restore Default Layout on the
toolbar before opening the batch.
2Find the accuracy outlier for
amphetamine, and change the
curve fit.
aMake sure the Batch Table is set to
single compound display mode, and
the displayed target compound is Amp.
See boxed portions of the illustration
below.
bPoint to the cell in the Calib-L1 row
and the Accuracy column to display
the Outlier message as shown below.
•Cells containing outliers can be in
red (high) or blue (low).
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 61
Use Three Tools to Evaluate Results 4
Task 1. Adjust the Calibration Curve Fit
cIn the Calibration Curve window, set
Origin to Ignore, and Weight to 1/y.
The program displays a new curve fit
formula and R2 value.
Curve Fit Origin
•Force – Forces the curve fit line to
go through the origin point (X=0,
Y=0).
• Ignore – Does not force the curve fit
line to use the origin point (X=0,
Y=0).
Curve Fit Weight
• None – Gives equal weight to all
data points.
•1/Y – Applies the formula 1/Y to
the data points. This formula
reduces the influence of high Y
values while boosting the influence
of low Y values.
3Analyze the batch and inspect the
results in the Batch Table.
aClick the Analyze Batch icon in the
toolbar to analyze the
batch.
bInspect the results in the Batch Table
after batch analysis.
4Find accuracy outliers, if any, for
other compounds.
aClick Next Compound in the Batch
Table toolbar to view individual
compounds, such as Cocaine, MDMA,
and Met.
bExamine the quantitation results,
especially the values in the Accuracy
column.
•Note that the Accuracy value for the
Calib-L3 standard for
methamphetamine is out of the
specified range.
Steps Detailed instructions Comments
62 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
4 Use Three Tools to Evaluate Results
Task 1. Adjust the Calibration Curve Fit
5Change the curve fit for
methamphetamine, and analyze
the batch.
aIn the Calibration Curve Fit window,
set Origin to Ignore, and Weight to
1/y.
The Quantitative Analysis program
displays a revised curve fit formula and
R2 value.
bClick Analyze Batch in the main
toolbar to analyze the
batch.
The Batch Table displays the new
results after batch analysis.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 63
Use Three Tools to Evaluate Results 4
Task 2. Integrate Without Parameters
Task 2. Integrate Without Parameters
This task shows you how to inspect data for proper integration. You learn how
to perform the following tasks:
•Add integration columns to the Batch Table
•View default integration values
•Closely examine the chromatogram, looking for such details as:
•Outlier messages
•Baseline parameters
•Peak labels
64 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
4 Use Three Tools to Evaluate Results
Task 2. Integrate Without Parameters
Steps Detailed instructions Comments
1Add integration columns to the
Batch Table.
aRight-click anywhere in the Batch
Tabl e, and click Add/Remove
Columns.
The system displays the Columns
dialog box.
bFrom the Select Columns From
drop-down list, select Compound
Method.
cFrom the Available Columns list,
select Int. (Integrator Type) and Int.
Parms. (Integrator Parameters) and
click Add.
The Quantitative Analysis program
moves the selected columns to the
Show these columns in the order list.
•This task assumes that the batch,
iii_Test_01, is already open. If it is
not, see step 1 in Task 1.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 65
Use Three Tools to Evaluate Results 4
Task 2. Integrate Without Parameters
dFrom the Select Columns From
drop-down list, select Compound
Results.
eFrom the Available Columns list,
select Int. Metric (Integrator Metric)
and click Add.
The system moves the selected
column to the Show these columns in
the order list.
fClick OK.
Steps Detailed instructions Comments
66 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
4 Use Three Tools to Evaluate Results
Task 2. Integrate Without Parameters
2View the default integration values
for amphetamine.
aClick Previous Compound in the Batch
Table toolbar to view
amphetamine (Amp).
bExamine the default values in the Int.
and Int. Parms columns in the Batch
Tabl e.
•Note that the integrator used is the
MS-MS integrator, which does not
need you to enter parameters. That
is why the Int. Parms column is
blank.
cExamine the default values in the Int.
Metric column in the Batch Table.
•These values reflect the default
integration quality metric used for
the target compound Amp.
Steps Detailed instructions Comments
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Use Three Tools to Evaluate Results 4
Task 2. Integrate Without Parameters
3View integration problems for
cocaine and MDMA.
•Look for outlier messages at the
intersection of the Int. Metric
column and the Blank-1 sample.
aClose the Calibration Curve window.
bEnlarge the chromatogram portion of
Compound Information toolbar so that
only the quantifier and qualifier
chromatograms appear. Click the
Show/Hide Spectrum icon.
cAlso click the Show/Hide ISTD icon.
dClick the Next Compound icon in the
Batch Table toolbar until the system
displays the compound Cocaine.
eSelect the Blank-1 row, and mouse
over the word Inspect in the Int.
Metric column for that row.
The system displays any outlier
message for that data, as well as the
integrated chromatogram for cocaine.
Steps Detailed instructions Comments
68 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
4 Use Three Tools to Evaluate Results
Task 2. Integrate Without Parameters
fClick the Next Compound icon in
the Batch Table Standard toolbar or
the Previous Compound icon in
the Batch Table Standard toolbar until
the system displays the compound
MDMA.
gSelect the Blank-1 row, and point to
the Int. Metric column.
The system displays any outlier
message for that data, as well as the
integrated chromatogram for MDMA.
•The outlier message reads “MDMA:
Integrator found the following
problems with the peak at RT =
2.4664: Interference Problem.”
•Note that these colors appear for
the integration metric:
Green - Accepted
Blue - Inspect
Red - Rejected
•These colors are also reflected in
the peak colors.
4Change the noise algorithm. aRight-click anywhere in the Batch
Tabl e, and click Add/Remove
Columns.
The system displays the Columns
dialog box.
bFrom the Select Columns From
drop-down list, select Compound
Method
cFrom the Available Columns list,
select Noise Alg. (Noise Algorithm
Type) and click Add.
The system moves the selected
column to the Show these columns in
the order list.
dClick OK.
eClick the Previous Compound icon in
the Batch Table toolbar until the
system displays the compound Amp.
fExamine the values in the Noise Alg.
and S/N (signal-to-noise ratio)
columns.
Steps Detailed instructions Comments
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Use Three Tools to Evaluate Results 4
Task 2. Integrate Without Parameters
5Practice changing the noise
algorithm from RSM to ASTM for
amphetamine in the method.
•Exit, but don’t save, the method.
aClick Method > Edit to switch to
method editing mode.
bIn the Method Tasks column, click
Advanced Tasks > Signal to Noise
Setup.
The system displays the integrator
parameters in the Method Table.
cIn the Method Table, click the drop
down arrow in the Noise Alg. column
for Amp.
A list of available noise algorithms
appears.
dClick ASTM.
Steps Detailed instructions Comments
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4 Use Three Tools to Evaluate Results
Task 2. Integrate Without Parameters
eUnder Method Tasks/Save/Exit, click
Exit.
fAt the Would you like to apply this
method to the batch? prompt, click
No. The system displays Batch
Analysis mode.
6Turn off the baseline (highest
concentration standard) and then
back on for amphetamine.
•Compare the two
chromatograms: one with the
baseline on and the other with it
off.
aSelect sample Calib-L5 (if it is not
already selected), and click the
Maximize Compound Information
icon in the toolbar. Make sure that only
the Compound Information pane is
visible in the window.
•Notice that the baseline is drawn in
for the quantifier chromatogram as
the default setting.
Steps Detailed instructions Comments
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Use Three Tools to Evaluate Results 4
Task 2. Integrate Without Parameters
bRight-click either of the
chromatograms to open the shortcut
menu.
cClick Properties at the bottom of the
shortcut menu to open the Properties
dialog box.
Steps Detailed instructions Comments
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4 Use Three Tools to Evaluate Results
Task 2. Integrate Without Parameters
dClear the Baselines check box in the
Properties dialog box.
eClick the Apply button and observe the
peak without the baseline.
•Notice that the baseline disappears
after clearing the baseline check
box.
fMark the Baselines check box in the
Properties dialog box.
gClick the Apply button and observe the
peak with the baseline drawn.
Steps Detailed instructions Comments
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Use Three Tools to Evaluate Results 4
Task 2. Integrate Without Parameters
7Inspect the calculation points for
the baseline for amphetamine.
aMark the Baseline Calculation Points
check box in the Properties dialog box.
bClick Apply and observe where the
baseline starts and stops.
cClear the Baseline Calculation Points
check box in the Properties dialog box.
dClick Apply and observe the
chromatograms.
eCompare the chromatograms with and
without Baseline Calculation Points.
Steps Detailed instructions Comments
With
baseline
calculation
points
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4 Use Three Tools to Evaluate Results
Task 2. Integrate Without Parameters
8Display the peak labels for
amphetamine.
aFrom the Properties dialog box, click
Peak Labels.
The system displays the Peak Label
dialog box.
bMark all the Peak Labels check boxes
and the Display Label Names check
box.
cClick OK.
Steps Detailed instructions Comments
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Use Three Tools to Evaluate Results 4
Task 2. Integrate Without Parameters
dClick the Apply button in the
Properties dialog box.
The peak labels should now match
those shown in the example below.
eClick Peak Labels in the Properties
dialog box.
The system displays the Peak Labels
dialog box.
fClear all the Peak Labels check boxes
except RT (retention time). Clear the
Display Label Names check box, and
click OK.
gClick Apply in the Properties dialog
box and observe the change in Peak
Labels.
Steps Detailed instructions Comments
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4 Use Three Tools to Evaluate Results
Task 2. Integrate Without Parameters
9Display the qualifier chromatogram
on the right-side before and after
normalization.
aClick the Compound Information (2)
tab. In the Qualifiers area, mark the
Normalize check box.
bClick Apply and observe that the two
peaks now converge and appear as
one peak.
cClear the Normalize Qualifiers check
box of the Properties dialog box.
dClick Apply to display the qualifier
second quantifier peaks again.
•For B.04.01 and later revision:
Notice that the default setting
displays the normalized qualifier
peak overlaid on the quantifier peak.
Steps Detailed instructions Comments
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Use Three Tools to Evaluate Results 4
Task 2. Integrate Without Parameters
10 View the uncertainty band. aSelect the type of uncertainty band you
would like to display from the
drop-down menu in the Uncertainty
Band field of the Properties dialog
box. Click Apply and the uncertainty
band appears in the qualifier
chromatogram.
bSelect No display from the
Uncertainty Band drop-down menu of
the Properties dialog box. Click Apply
to remove the uncertainty band from
the qualifier chromatogram.
cClick OK to close the Properties dialog
box.
dCompare the qualifier chromatogram
with and without the Uncertainty
band.
•Uncertainty band - a dashed band
that shows the upper and lower
boundaries for the qualifier
abundance
11 Remove the Int. and Int. Parms.
columns from the Batch Table.
aClick the Restore Default Layout
button.
bRight-click the Compound Method
section of the Batch Table, and click
Add/Remove Columns.
cFrom the right-hand list, select Int. and
Int. Parms. (Compound Methods).
dClick Remove, and then OK.
Steps Detailed instructions Comments
78 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
4 Use Three Tools to Evaluate Results
Task 3. Detect Outliers
Task 3. Detect Outliers
This task shows you how to fine-tune the accuracy range for a compound and
hide and show results with outlier flags.
Steps Detailed instructions Comments
1View outlier information for
MDMA.
aClick Next Compound in the Batch
Table toolbar until the system displays
the compound MDMA.
bSelect the Blank-1 row, and point the
cursor to the RT column, as shown in
the example below.
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Use Three Tools to Evaluate Results 4
Task 3. Detect Outliers
cExamine the outlier information in the
Qualifier ... Results > Ratio column
for Sample 1, as shown in the example
below.
2Change the accuracy range for
amphetamine in the method, and
reanalyze the batch.
aClick the Previous Compound icon in
the toolbar until the system
displays the compound Amp.
bSelect the Calib-L5 row in the table.
cClick Method > Edit to switch to
method editing mode.
dIn the Method Tasks column, click
Outlier Setup Tasks > Accuracy.
eSet the Accuracy Max % Dev value to
5% for Amp.
You can split the Method Table by
dragging the small rectangle to the left
of the scroll bar. In the example below,
the rectangle next to the bottom scroll
bar was used to split the Method
Tab le . The information in the two
sections is exactly the same. You can
use these two panes to look at two
sections of the table at the same time.
Steps Detailed instructions Comments
80 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
4 Use Three Tools to Evaluate Results
Task 3. Detect Outliers
Steps Detailed instructions Comments
Two different scroll bars are available to allow you to
move the two sections separately.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 81
Use Three Tools to Evaluate Results 4
Task 3. Detect Outliers
fIn the Method Tasks column, click
Save/Exit > Exit, then select None
under Additional batch processing
after applying the method, and click
Yes to the Would you like to apply this
method to the batch? prompt.
gPress F5 to analyze the batch.
Red (high) and blue (low) outlier
values now appear in the Accuracy
column for Amp
.
You can also split the Batch Table into
two sections. By default, the Sample
columns are locked in position and
only the other columns are scrolled. If
you split the table into two sections,
you can determine which columns
appear in each section. You need to
clear the Lock Sample Columns menu
item in the Batch Table shortcut menu
if you split the Batch Table.
Steps Detailed instructions Comments
82 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
4 Use Three Tools to Evaluate Results
Task 3. Detect Outliers
3Using the following set of outlier
flag icons :
aClick the Display rows that have High
outliers icon on the toolbar to
display only samples with high
outliers.
bClick the Turn off outlier filter icon
to display all samples.
cClick the Display rows that have
High/Low outliers icon on the
toolbar to display only samples with
low outliers.
dClick the Display rows that have
High/Low outliers icon again to
display all the samples.
eClick the Select Outliers icon to
bring up the Outliers dialog box.
fClear the Accuracy and Retention
Time check boxes, and click OK.
gClick the Select Outliers icon to
bring up the Outliers dialog box.
hMark the Accuracy and Retention
Time check boxes, and click OK.
•Note that to restore the Batch Table
to view all data files, with and
without outliers, simply click again
on the icon you selected for filtering
outliers.
Steps Detailed instructions Comments
83
Agilent MassHunter Workstation Software Quantitative Analysis
Familiarization Guide
Agilent Technologies
Exercise 5
Generate Quantitation Reports
This exercise helps you learn how to do these tasks:
•Generate report methods using one or more report templates
•Generate a report
The DrugsOfAbuse batch is used in this exercise. The same tasks can be
performed with Triple Quad data files, Q-TOF data files, and TOF data files.
Each exercise is presented in a table with three columns:
•Steps – Use these general instructions to proceed on your own to explore
the program.
•Detailed instructions – Use these if you need help or prefer to use a
step-by-step learning process.
•Comments – Read these to learn tips and additional information about each
step in the exercise.
The report method you develop determines the report you create in
MassHunter. Report methods are made of one or more report templates
combined and edited to meet your reporting requirements. When developing a
report method, you can use either Excel or PDF templates. PDF templates are
included with this release and can generate reports 20 times faster than Excel
templates. In addition, they have more options for scalability and
performance.
In this exercise, you will first develop a report method using PDF templates,
and create single sample and batch reports using this same method.
84 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
5 Generate Quantitation Reports
Steps Detailed instructions Comments
1Open the batch file
iii_Test_01.batch.bin.
aTo start the Quantitative Analysis
program, click the MS Quantitative
Analysis (QQQ) icon on your desktop.
bClick Open Batch on the toolbar to
display the Open Batch dialog box.
cNavigate to \Your Directory\
DrugsOfAbuse and click
iii_Test_01.batch.bin.
•If the batch is already open, skip to
step 2.
•You can also access the program by
clicking Programs > Agilent >
MassHunter Workstation > MS
Quantitative Analysis (QQQ) from
the Start menu.
•If the default layout is not present,
click Restore Default Layout on the
toolbar before opening the batch.
2Quantitate the samples for this
batch and save your results.
aWith the batch table open, click the
Analyze Batch button on the tool bar
to generate results.
bClick File>Save to save the batch.
•Quantitative reports contain sample
information generated during the
batch. The reporting function will
not work until sample results have
been quantitated and saved.
•If the batch is already quantitated,
skip to step 3.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 85
Generate Quantitation Reports 5
3Create a PDF report method. aClick Report > Generate from the
toolbar.
The system displays the Generate
Report dialog box.
bAccept the default Report Folder
directory for this report.
cUnder the Report Method field, click
the New button to create a new report
method.
dClick the Add Template button in the
Report Method Edit dialog box to open
the browser.
eNavigate to the MassHunter/Report
Templates/Quant/PDF-Reporting
directory, select
DrugAnalysis.report.xml and click
Open.
The program adds the template to the
Te mp l at e field in the Report Method
Edit pane.
fRepeat steps d and e to add
DrugAnalysis_DopingScreening.report
.xml.
•You may change the destination
directory for saving the report in the
Report Folder field;
•The Report Method Edit feature of
the software allows you to combine
existing templates into a report
method for developing an Excel or
PDF report, or both.
•The software defaults to the last
report method used for the last
report generated. Rather than
generate a new report method, you
can use the default method if
appropriate, or select a different
existing method.
•To select an existing report method,
click the Choose button under the
Report Method field, and navigate
to the folder to select your method.
4Edit the report method to create
single sample and batch PDF
reports.
aIn the Report Method Edit dialog box,
on the DrugAnalysis.report template
line, Report Mode field, select Single
Sample from the drop down menu.
bOn the DrugAnalysis _Doping
Screening. report template line, select
Batch from the drop down menu in the
Report Mode field.
cSelect your language from the drop
down menu in the Language field.
dSelect a paper size from the drop down
menu in the Paper Size field.
•The Report Method Edit dialog box
allows you to edit certain features
of the templates you choose to
include in the report method.
•The PDF reporting option allows you
to create English, Chinese, or
Japanese reports. Excel reports are
provided in English only so this
option will be grayed out.
•In Excel reports, there are limits on
your paper size. PDF reports
provides a choice.
•You can also select your Publish
Format. In PDF reports, there is only
one Publish Format; therefore, this
field is grayed out for this example.
Steps Detailed instructions Comments
86 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
5 Generate Quantitation Reports
5Select the way the system handles
your report results.
aSelect the Results tab of the Report
Method Edit window.
bUnder the Generate Reports results
file field, click Auto.
cFrom the drop down menu of the
Instrument field, select QQQ.
•It is recommended to use Auto in
most cases. This limits the
generation of an Excel file with the
report to only those cases in which
an Excel report is selected. PDF
reports are quick and efficient when
the generation of an Excel file is not
necessary.
6Set the graphic setting options for
the method.
aClick the Graphic Settings tab to
review the graphic settings.
bSelect the Generate graphic file
checkbox to add graphics to your
report.
cLeave the default settings for the rest
of the graphic setting fields.
•The Graphic Settings tab allows
you to specify the appearance of the
graphics in your report by editing
the Quantifier/Qualifier Overlay
chromatogram, Spectra, Sample
chromatogram, Calibration Curves
and Fixed range graphic settings. If
you do not change the settings, the
software will provide default
settings appropriate for your data.
7Save the report method. aClick the save icon in the Report
Method Edit window.
bName the report method DOA.m.
•You must save the method before
you can close the window and
generate a report.
8Close the Report Method Edit
window.
Click Save & Exit to close the Report
Method Edit dialog box to return to the
Generate Report window.
Steps Detailed instructions Comments
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 87
Generate Quantitation Reports 5
Steps Detailed instructions Comments
88 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
5 Generate Quantitation Reports
9Generate a report from the method aVerify that the method you just created
is in the Report Method field.
bIn the Samples/Compounds field,
uncheck All Samples, to open the
batch table.
cHighlight one of the samples in the
batch table window and click OK.
dClick All Compounds to show all the
compounds in the sample you have
selected.
eSelect Generate reports now and click
OK to generate the report.
•You can choose to show all the
samples and all the compounds in
the batch, or select specific
samples or compounds in the batch
table to show in your report.
•PDF reports generate quickly so
Generate the report now is the best
option to obtain the report right
away. If you are generating an Excel
file along with the report, you can
select Queue report task to view
the progress of the report it is
generating.
•All reports generated are displayed
in the viewer. The most recent
display at the top of the list.
•Reports are viewed or printed from
the Excel or the PDF file you have
created.
10 View the report. Double-click on a file to open and
display the report.
•Alternatively, you may open the
report by selecting the file in
Windows Explorer.
Steps Detailed instructions Comments
90 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
6 Reference
Ten Main Capabilities
Ten Main Capabilities
Quantitative Analysis includes ten capabilities that help you integrate,
quantitate, and review your data more easily and powerfully:
Batch-at-a-Glance: Batch Table Setup
•New batch — Creates a batch table in which you can operate on samples and
compounds from a single view
•Analyze — Recreates the calibration curve and requantitates all samples
using the method that is currently open
•Quantitate — Applies the existing calibration curve to the current batch,
sample, or compound
The granularity of applying quantitation allows you to quickly manipulate a
particular signal.
•Integrate — Integrates signals to the current batch, sample, or compound
Method Editor
•MRM Setup — Presents a quantitation method in simple stepwise fashion
•Create method from acquired MRM data — Creates a quantitation method
automatically from the acquisition method after requiring only the
assignment of ISTD relationship and concentrations
•Create a method manually using the graphics in the Sample Information
window
•Group by time segment — Organizes methods by compounds in ordered time
segments
•Validate — Ensures that a quantitation method meets rigorous criteria
•Isotopic dilution — Supports adjustments from (Rx, Ry) Colby constant
calculations
Calibration
•CurveFit assistant — Calculates all combinations of curves; picks disabled
points; and presents results with an equation that is sortable by confidence
band and custom filterable by R2, standard error, and max % residual
•Dilution assistant — Calculates and creates calibration levels based on a
default or specified serial dilution scheme
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 91
Reference 6
Ten Main Capabilities
•Copy Cal levels — Copies calibration levels from one compound to other
compounds
•Disable Cal points — Disables calibration points based on level, or
individual compounds in tables, or interactively through graphs
•Curve fits — Supports curves by:
•Type: Linear, Quadratic, First order ln, Second order ln, Average of
Response Factors
•Origin: Ignore, Include, Force, Blank Offset
•Weight: None, 1/x, 1/x2, 1/y, 1/y2, Log, 1/SD2
•Replace curve — Creates calibration curves from existing calibration
samples
•Average replicates — Averages replicate levels in the method calibration
table.
•Import levels — Imports calibration levels and concentrations from a file
•Scale graphs — Provides graphs with the capability to be autoscalable by X,
Y, X-log, and Y-log; and intelligent zooming to fit specified levels
Integrator
•Agile and Agile2 integrator — Provides a parameter-free integrator at all
levels of signals that reduces manual integration efforts
•Integrator metrics — Generates metrics that characterize the signal’s
integration to accept, inspect, or reject the integration
•Signal-to-noise — Calculates signal-to-noise for peaks
•Graphics — Shows superior interaction with the graphing of a compound
and the display of peak information
Batch-at-a-Glance: Results
•Navigation — Moves (previous, next, direct) between samples, compounds,
time segments, and compound groups
•Compound views — Switches between the details of the current
compound/sample or the summaries of multiple compounds/samples
•Batch Table views — Enables flat-table layouts or the capability to drill
down to vertically or horizontally nested tables for details and compound
table layout
92 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
6 Reference
Ten Main Capabilities
•Window layout — Reorganizes the screen to its defaults, or saves or loads
custom-window layouts
•AutoReview — Displays each sample automatically and interactively,
allowing you to stop at any time for closer inspection
•Columns — Enables you to add, remove, reorder, save, load, restore, or reset
columns
•Float pane — Floats any pane onto another monitor to enable dual-monitor
presentations
•Export Table — Exports Batch-at-a-Glance tables directly to Excel files
•Export Graphics — Exports any graphic to a customized size in multiple
formats
•Copy/Paste — Copies or pastes any graphic directly into Microsoft Office
applications such as Word, PowerPoint, Excel, etc.
•Print/Preview — Prints or previews screen content in WYSIWYG format
(what-you-see-is-what-you-get)
•Filter — Displays any combination of sample types
•Sort — Sorts any column that appears in a table
Compounds-at-a-Glance: Results
•Print/Preview — Prints or previews compound chromatograms.
•Copy/Copy Page — Copies selected compound chromatograms, or all
compound chromatograms on the screen into Microsoft Office applications
such as Word, PowerPoint, Excel, etc.
•Edit Compound Chromatograms — Manually integrate the data, or select
zero-peak compounds.
•Views — Displays chromatogram details such as baselines, filled peaks.
•Adjust Axes — Link/Unlink X or Y axes, autoscale to fit the panes, fit to
peaks or fit to calibration levels.
•Layout — Organize rows by compounds or samples, select chromatogram
overlays, review sample by sample or compound by compound, set display
options.
•Highlight — Compounds with outliers
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 93
Reference 6
Ten Main Capabilities
Outlier Detection
•Manage — Sets up and selects specific outliers that can be detected and
individually controlled
•Highlight — Highlights outlier values (high = red, low = blue) in the results
table
•Filters — Lets you display the results of selected types of filters
•Outliers — Supports specific types of data for outlier detection
•Quantitation message — Warns you of samples that encountered serious
problems during quantitation
Report
•Generate — Generates graphics and report results for importing and
formatting for Excel XML
•Custom — Lets you customize the Excel template
Update
•Update/Average RT — Updates or calculates weighted averages of the
compound’s retention times
•Update Qualifier Ratios — Updates qualifier ratios based on the compound’s
current sample
•Update Mass Assignments — Updates mass assignments based on
compounds current sample
Qualitative
•Sample Information — lets you display the chromatogram and extracted
spectra for the current sample
•Chromatogram/Spectrum — Provides significant features that can be used
to explore spectra for different types of signals
94 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
6 Reference
Quantitative Methods
Quantitative Methods
The Method Editor lets you create a new quantitation method from an MRM
acquisition data file (Figure 12), from SIM data, from an acquired Scan data
file, or manually.
A file selected from the Batch Table is used as a reference for developing the
method settings. These settings are then used to generate the calibration curve
and quantitate the standards, QCs, and samples.
Figure 12 Quantitative view – Method Editor
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 95
Reference 6
Parameter-Free Integrator
Parameter-Free Integrator
What is the parameter-free integrator?
Agilent has developed a new peak integrator algorithm that works especially
well for MS/MS data. The parameter-free integrator presents these
advantages:
•Handles low-level noisy data by setting a peak’s starting and ending points
statistically
•Adjusts the threshold automatically
•Eliminates the need for manually reintegrating peaks for low-level MRM
signals
•Identifies those peaks that appear reliable and those that should be
discarded
Example of integration results
Figure 13 shows data at two extremes.
Figure 13 Parameter-free integrator – Data at two extremes
96 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
6 Reference
Parameter-Free Integrator
The lower chromatographic peak could be easily integrated since it is a nice
Gaussian-shaped peak, but it would be difficult to define the baseline of the
upper peak. In fact, many integrator algorithms might interpret these results
as multiple peaks.
However, Agilent’s new algorithm had no trouble defining the baseline and
recognized this as a single peak. In fact, the new integrator algorithm would
integrate this as a single peak even if the baseline were rising, instead of being
flat, as shown.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 97
Reference 6
Batch-at-a-Glance: Results
Batch-at-a-Glance: Results
The integration results obtained from the analysis of amphetamine (Amp) are
shown in Figure 14. This is a flat view of the Batch Table, Compound Information,
and Calibration Curve.
•The Batch Table shows the integration results from applying the quantitation
method to each data file. Colored highlights correspond to results that are
lower (blue) or higher (red) than expected.
•The Compound Information window at the lower left displays the integrated
chromatographic peaks.
•The Calibration Curve is shown at the lower right.
Figure 14 Amp results
Batch Table window Compound Information window Calibration Curve window
98 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
6 Reference
Compounds-at-a-Glance
Compounds-at-a-Glance
The Compounds-at-a-Glance view shows specific compounds detected in each
sample, as shown in Figure 15. This feature allows you to view the compound
chromatograms and arrange them for easy data analysis. It is especially useful
for food safety labs that look for compound trends within batches of samples.
Figure 15 Compounds-at-a-Glance in Quantitative Analysis
The setup feature in the Compounds-at-a-Glance allows you to select the
compounds and samples you would like included in the view. As shown in
Figure 16 the different tabs at the top of the Setup Graphics box provide
different options for selecting and arranging the chromatograms.
•The Samples tab lists all the samples included in the batch, and gives
options for selecting all samples or specific samples.
•The Compounds tab lists the compounds detected in the batch. It allows you
to choose the compounds you would like to view.
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 99
Reference 6
Compounds-at-a-Glance
•The Organize tab allows you to specify the arrangement of the
chromatograms, according to sample and compound. It provides overlay
options for compounds, samples, and outliers. The tab gives choices for
adjusting the chromatograms, such as displaying baselines or fill peaks to
best illustrate compound detection trends.
•The Outlier tab provides options for showing outliers in the data.
Figure 16 Setup options for Compounds-at-a-Glance
100 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
6 Reference
Compound Confirmation
Compound Confirmation
The format shown in Figure 17 can be of value to certified drug-testing
laboratories. It shows two sets of plots that can be obtained from a THC
analysis.
Two product ions must be acquired for confirmation: a quantifier ion and a
qualifier ion. Typically, the quantifier ion that is used for quantitation is the
most abundant of the two product ions.
To be able to confirm the presence of Amphetamine, the qualifier ion peak
area must be at least a certain percentage of the quantifier ion, a number that
is set in the quantitation method. In this example, 26.5% is used with a
window of ± 20%. This means that the area of the qualifier ion must be in the
range of 21.2 to 31.8% of the quantifier ion for the analyte Amp. The qualifier
for the ISTD, or Amp-d5, also has a specific range that it must be in.
From the figure on the left, whether or not the qualifier ion falls within the
accepted window is not easily determined because the size of the qualifier
peak is normalized by a factor of 1/0.265. In the figure on the right, the
acceptance window is centered at 26.5% of the quantifier ion peak and the
Figure 17 Amp in Quantitative Analysis
Overlay of quantifier and qualifier ions
Amphetamine qualifier ion - Normalized Amphetamine qualifier ion - Not normalized
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 101
Reference 6
Compound Calibration
qualifier ion is drawn not normalized, or on the same scale as the quantifier. If
the ion is not within the required acceptance window, then it is shaded blue,
but is still transparent so as not to hide the quantifier ion. This makes it easier
to confirm the presence of compounds visually.
Compound Calibration
The Quantitative Analysis program contains several tools to help calibrate and
quantitate compounds:
•CurveFit Assistant
•Cursor Pointer for Data Point Information
•Data Point Zooming
CurveFit Assistant
The CurveFit Assistant provides an analytical view of evaluating the possible
curve fits (Figure 18).
102 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
6 Reference
Compound Calibration
Note that the black line drawn through the data points uses Quadratic as the
Fit, 1/x as the Weight, and Include as the Origin as shown at the top. Many
other combinations of the curve settings are listed below the calibration curve,
with the selected one highlighted in blue. The highlighted settings are also
plotted in blue in the curve window.
You can find the best curve fit, for example, one that corresponds to the
highest R2 value, by ordering all of the possible results from the best to the
worse R2 values and then deciding how many data points to consider as being
outliers.
For example, the first set of parameters in the list corresponds to a Linear Fit,
Ignore Origin, and Equal Weight. The corresponding R2 value is 0.9998001477,
which is very good. The corresponding curve can be plotted by simply clicking
this entry in the table.
Figure 18 CurveFit Assistant
Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide 103
Reference 6
Compound Calibration
Using these settings, data can be requantitated. Eliminating outliers is
common as a standard operating procedure (SOP) in some laboratories.
Data point information
Overlapping data points are not unusual in a calibration curve, especially with
triple quad MS data, where %RSD values are quite low (Figure 19). To help
distinguish the data points from one another, the cursor can be moved over
the data points to obtain more information about them.
This figure shows two examples of this type of information. The first example
shows that the data points overlap and advised you to zoom in to see them
separately. The second example shows information on the data point itself.
Data point zooming
You can zoom in on overlapping data points to see individual data points not
visible in the visual presentation.
Figure 19 Amp results: Calibration data point information
104 Agilent MassHunter Workstation Software - Quantitative Analysis Familiarization Guide
6 Reference
Compound Calibration
Agilent Technologies, Inc. 2014
Second edition, February 2014
*G3335-90152*
G3335-90152
www.agilent.com
Agilent Technologies
In This Book
The Familiarization Guide
presents exercises to help
you use the Quantitative
Analysis program. In this
guide you learn:
• How to set up and
quantitate a batch of
Agilent Triple Quad
LC/MS and GC/MS data
files
• How to set up and
quantitate a batch of
Agilent Q-TOF LC/MS
data files
• How to inspect your
quantitation results and
spot irregularities
• How to improve result
accuracy
• How to generate and
review quantitation
reports
