PeakSimple Advanced Tutorial

Version 4.17, September 2012

Installing PeakSimple from the CD or USB Installing PeakSimple from software download:
thumb drive:
A. Start the Windows operating system and use an
A. Start the Windows operating system in use online browser to access www.srigc.com.
on your computer. (Windows XP, Vista, or 7)
B. From the menu on the left hand side of the
B. Insert the CD or USB thumb drive into the screen select Download PeakSimple and then
computer. download the latest version. Windows XP and
some Vista computers need to download the 32-
C. Open My Computer and open either bit version, other Vista computers and Windows
the CD or thumb drive. 7 need to download the 64-bit version. If you are
unsure, right-click on My Computer then select
D. Double-click on the Setup.exe file. Make Properties in order to determine what bit operat-
sure to select the right version of PeakSim- ing system you are using.
ple to install (32– or 64-bit). Windows XP
and some Vista computers need to install C. Save the file to a temporary folder and double-
the 32-bit version, other Vista computers and click on the setup file when it is finished
Windows 7 need to install the 64-bit version. downloading, or, just click Run to install Peak-
If you are unsure, right-click on My Com- Simple without saving the setup file.
puter then select Properties in order to de-
termine what bit operating system you are D. Follow the onscreen instructions provided by the
using. installation wizard.

E. To complete installation follow the onscreen E. For instructions on loading the driver, please
instructions provided by the installation wiz- refer to the Quick Start Document located in the
ard. PeakSimple folder or on the www.srigc.com
website.
F. For instructions on loading the driver, please
refer to the Quick Start Documents located
in the PeakSimple folder or on the
www.srigc.com website.

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 PeakSimple Advanced Tutorial
Version 4.17, September 2012

Manual Integration

1. To manually integrate the Peak-

Simple baseline in a chroma-
togram use the manual integra-
tion tools found in the manual in-
tegration toolbar. To open the
manual integration toolbar first
have chromatogram 602.CHR
and component file 602.CPT
loaded and then select Edit from
the PeakSimple menu bar. From
the drop down menu select Man-
ual integration with the mouse
cursor. The manual integration
toolbar will now be displayed on
the left-side of the PeakSimple
screen.

2. Use the None integration tool to add

the area of the smaller peak to the
area of the Solvent peak. First, zoom
in on the solvent peak, the smaller
peak to its right, and their baselines.
Once the chromatogram is zoomed in
select the None integration tool from
the manual integration toolbar. With
the None integration tool selected
click once, using the left mouse but-
ton, on the valley between the solvent
peak and the smaller peak.

3. Use the Drop integration tool to drop

the baseline from the valley of the two
peaks to an existing baseline. To drop
the baseline select the Drop integra-
tion tool from the manual integration
toolbar. Using the mouse cursor, click
on the valley between the solvent
peak and the smaller peak to drop the
baseline.

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 PeakSimple Advanced Tutorial
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4. The Based integration tool raises the

baseline to the valley between two
specified peaks. With the baseline
dropped, click on the Based integra-
tion tool button and then click on the
valley between the solvent peak and
the smaller peak to its right to raise
the baseline to the valley.

5. The Lead skim integration tool allows

a peak’s area to be skimmed off of the
leading edge of another peak. To use
the Lead skim tool first unzoom off of
the solvent peak and the other smaller
peak and then zoom in on the Chloro-
benzene peak, the Ethylbenzene
peak, and the baseline. After the chro-
matogram is zoomed click on the
Lead skim integration tool button and
then click on the valley between the
two peaks with the mouse cursor.

6. The Trail skim integration tool is simi-

lar to the Lead skim tool except a
peak’s area is now skimmed off of the
trailing edge of another peak. Select
the Trail skim tool button from the
manual integration toolbar and then
click on the valley between the
Chlorobenzene and Ethylbenzene
peaks with the mouse cursor to see
the Ethylbenzene peak skimmed off of
the Chlorobenzene peak.

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 PeakSimple Advanced Tutorial
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7. The Lead horizontal tool constructs

the baseline horizontally for the lead-
ing peak while the trailing peak’s
baseline stretches from the horizontal
line to the next valley. Unzoom off of
the Chlorobenzene and Ethylbenzene
peaks and instead zoom in on the Sol-
vent peak, the smaller peak to its
right, and the baseline. Click on the
Lead horizontal integration tool in the
manual integration toolbar and then
click, using the left mouse button, on
the valley between the solvent peak
and the other smaller peak.

8. The Trail horizontal integration tool

drops the baseline horizontally for the
trailing peak while the lead peak’s
baseline stretches from the horizontal
line to the previous valley in the chro-
matogram. After selecting the Trail
horizontal tool in the manual integra-
tion toolbar click with the mouse cur-
sor on the valley between the two
zoomed in peaks.

9. The Inhibit tool ends the baseline after

a valley effectively inhibiting a peak’s
area from being counted with the rest
of the chromatogram. To use the In-
hibit integration tool select the Inhibit
tool button from the manual integra-
tion toolbar and click on the valley of
the Solvent peak and the smaller peak
to its right.

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 PeakSimple Advanced Tutorial
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10.The Rubber Band tool is used to

manually draw the baseline in a chro-
matogram. To use the Rubber Band
tool first scroll the X-axis scrollbar all
the way to the left to 0.000. Select
the Rubber Band tool from the man-
ual integration toolbar and draw a
line from the valley between the Sol-
vent peak and the small peak to its
left to the valley between the smaller
peak to the right of the Solvent peak
and the peak to its right.

11. To undo a change made to the base-

line of a chromatogram with the man-
ual integration tools use the Undo
button found in the manual integra-
tion toolbar. To undo the changes
made to the baseline using the Rub-
ber band tool click on the Undo but-
ton with your mouse cursor. All
changes made to the baseline will
now be undone.

12. The Reverse tool allows the inverting

of a peak in a chromatogram. First
unzoom off of the Solvent peak and
the smaller peak to its right and then
select the Reverse tool from the
manual integration toolbar and click
and hold the left mouse button while
the area of the chromatogram you
want to reverse is dragged over with
a black box. Let go of the mouse but-
ton when the desired area is selected
to reverse the orientation.

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 PeakSimple Advanced Tutorial
Version 4.17, September 2012

13. The Zero tool is used to set the

value of the data line at a selected
point and following in the chroma-
togram to zero. First undo the
changes done to the chromatogram
by the Reverse tool by reopening
602.CHR in the PeakSimple menu
bar. Note: Changes made to a chro-
matogram by the Reverse tool and
the Zero tool cannot be undone with
the Undo tool. Once the file is re-
opened click on the Zero tool and
click anywhere on the baseline be-
tween the Ethylbenzene peak and
the two peaks to its right with the
mouse cursor to set the data line at
zero.

Creating Component Tables

1. To create a component table from

scratch open up a second channel in
the PeakSimple window by clicking on
the Display Channel 2 button in the
PeakSimple toolbar. Once the second
channel is open click on File and then
Open to get to the Load chroma-
togram file window. Select the Chan-
nel 2 radio button and then file
FID602.CHR from the list of files to
open the file in channel 2. Click OK
with the mouse cursor to load the file.

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 PeakSimple Advanced Tutorial
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2. In channel 2 locate the second tall

peak from the left and right click on it
with the mouse cursor. From the re-
sulting menu select Add component
to add a retention window bar to the
peak. Once again right click on the
peak and select Edit component
from the menu to open up the Compo-
nent details window.

3. Once the Component details window

is open locate the Peak number dia-
logue box and add the number 1. Im-
mediately underneath the Peak num-
ber box is the Peak name dialogue
box. In the Peak name dialogue box
input benzene to name it. Locate the
Units box and put ppm to make the
units parts per million. Locate the In
case of multiple peaks options box
and select the radio button for Show
largest peak only. Click on OK with
the mouse cursor to close the window.

4. Go to Edit in the PeakSimple menu

bar and then Channels from the re-
sulting menu. The Channel controls
window is now open. Locate the
Channel 2 options box and the Inte-
grate checkbox. Check the Integrate
checkbox and then click on OK with
the mouse cursor to close the window.
The peak in the second channel
should now identify itself as benzene.

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 PeakSimple Advanced Tutorial
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5. Locate the large peak to the right of

the benzene peak in the second chan-
nel. Right click and then select Add
component to add a retention win-
dow bar to the peak. Right click again
and go to Edit component to open up
the Component details window.
Change the Peak number to 2, the
Peak name to toluene, the Units to
ppm, and the In case of multiple
peaks options box to Show largest
peak only. Click on OK with the
mouse cursor to exit the window.

6. Right click anywhere on the second

channel and select Components from
the list of options. Once the Channel 2
components window is open make
sure all the data is correct and then
click on Save to save the Component
data to disk. Name the file Ctable and
then click on OK to close the window.
An unlimited number of component
windows may be added to the compo-
nent table.

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 PeakSimple Advanced Tutorial
Version 4.17, September 2012

Temperature Programming

1. To modify the temperature program-

ming in PeakSimple right click any-
where on the chromatogram and
choose Temperature from the drop
down menu. This will open up the
Temperature control window.

2. In the Temperature control window

select Add from the group of buttons.
The Temperature segment details
window will open allowing the addition
or modification of the temperature pro-
gramming. Enter the numbers shown
in the picture to the right in the appro-
priate fields. Click on OK to close the
window and go back into the Tem-
perature control window.

3. Select the Add button from the Tem-

perature control window to open up
the Temperature segment details win-
dow once again. Leave the Initial tem-
perature at 200 and insert a 1 in the
Hold for dialogue box. Change the
Then ramp at dialogue box to 5 and
the Until temperature is box to 250.
Click on OK to close the window and
to see the new temperature data
added to the temperature box. Click
on OK to close the window.

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 PeakSimple Advanced Tutorial
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Events Table

1. To modify the Events table in Peak-

Simple open up chromatogram
602.CHR and zoom in on the benzene
peak, the smaller peak to its right, and
the baseline. Right click anywhere on
the chromatogram and select Events
from the drop down menu. Doing this
will open up the Events window where
specific events can be added to the
chromatogram.

2. Click using the mouse cursor on the

Add button to view the Event details
window. A list of event types are avail-
able with their radio buttons to either
select or deselect the event. Note:
The event types to the left of the win-
dow are real-time and thus will only
affect the chromatogram when A/D
hardware is connected. The event
types to the right are concerned only
with integration and their changes will
be immediately evident after returning
to the main screen and selecting Re-
integrate from the Edit menu bar.

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 PeakSimple Advanced Tutorial
Version 4.17, September 2012

3. In the Event details window locate

and select the relay G radio button
with the mouse cursor and then locate
the Event time dialogue box and en-
ter .1 in the box. Click on OK to exit
the window. Note: The relay might be
used to actuate a valve when hard-
ware is connected. The event type will
now be added to the Events table. Se-
lect the Add button and now locate
and select the Zero event type radio
button. Leave the Event time box at
0.000 and once again click on OK to
exit the window and add the event to
the Events table. Note: The Zero
event auto-zeros the detector signal at
the beginning of the run. Click on the
Add button again and select the Inte-
gration-Based immediate radio but-
ton in the Event details window and
input 1.86 in the Event time dialogue
box. Select OK to exit the window.

4. There are now three events in the

Events table. Click on OK to exit the
Events window and then hit the Enter
button on the keyboard to reintegrate
the baseline according to the events
in the Events table. Notice that the
baseline is connected to the data line
at 1.86 minutes.

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 PeakSimple Advanced Tutorial
Version 4.17, September 2012

Overlay and Subtract

1. To overlay one PeakSimple chroma-

togram on top of another chroma-
togram open up a second channel in
the main screen and load chroma-
togram 602.CHR in the first channel
and chromatogram FID602.CHR in
the second channel. Right click any-
where in the first channel and select
Channel details from the drop down
menu.

2. In the Channel 1 details window lo-

cate the Overlay data in channel
checkbox and check it and then input
a 2 in the dialogue box to the right.
The chromatogram in channel 2 is
now overlaid on top of the chroma-
togram in channel 1. The overlay ap-
pears in a different color.

3. Right click anywhere on the first chan-

nel and select Overlay adjustment
from the drop down menu. In the
Overlay adjustment window locate the
Factor scroll box in the X box. Experi-
ment scrolling the X factor up or down
to shift the overlaid chromatogram to
its right or left. Locate the Factor scroll
box in the Y box and experiment
scrolling the Y factor up or down to
move the overlaid chromatogram up
or down. Click on the Close button to
close the window.

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 PeakSimple Advanced Tutorial
Version 4.17, September 2012

4. To subtract a chromatogram in one

channel from another channel, right
click using the mouse cursor on chan-
nel 1 and select Channel details.
From the Channel 1 details window
deselect the Overlay data in channel
checkbox and then click on the OK
button to exit the window.

5. Go to the Edit menu bar and select

Subtract/Add channels from the
drop down menu. In the Subtract/add
channels window make sure the Sub-
tract radio button is selected and that
channel 2 is being taken from channel
1. Click on the OK button to make the
changes take effect and have channel
2 subtracted from channel 1. The nor-
mal way to use this feature is to sub-
tract a drifting baseline from a chro-
matogram.

Results Log

1. Open chromatogram 602.CHR in the

PeakSimple main screen and then se-
lect the Results button from the Peak-
Simple toolbar. In the Results window
click on the Clear results log button
at the bottom of the window. Click on
Yes from the resulting window to clear
the results.

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 PeakSimple Advanced Tutorial
Version 4.17, September 2012

2. Locate the Add to results log button

and click on it three times to add the
results on the screen to the Results log
three times. Click on the Show results
log button to view the results log in the
Windows Notepad. Exit the Windows
Notepad program by selecting File from
the menu bar and then Exit.

3. In the Results window locate the Copy

results log button at the bottom of the
window and click on it with the mouse
cursor (don’t confuse the Copy button
with the Copy results log button). Open
up Microsoft Excel (or if Excel is not
loaded Microsoft Word or PowerPoint)
and select Edit from the menu bar and
then Paste to copy the results log to
Excel.

4. Go back into PeakSimple and close the

Results window by selecting the Close
button. Right click using the mouse cur-
sor on the chromatogram and select
Postrun from the drop down menu to
open the Post-run actions window.
From the window locate the Add to re-
sults log checkbox and add a check to
the box. By selecting the Add to results
log checkbox all results from data
analysis will automatically be added to
the results log after the run is done.
Click on OK to exit the window. In this
way a summary of many analyses can
be automatically created and then ex-
ported from PeakSimple.

This concludes the PeakSimple Advanced Tutorial

Further documentation can be obtained by going to:
www.srigc.com
If you have questions or would like to place an order call:
(310) 214-5092

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