FTIR software

Gamal A. Hamid
 Introduction
 Software
 Menu bar
 Tools bar
 Pane
 Palette
 View finder
 Getting started
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FT-IR stands for Fourier Transform Infrared
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1) Source (ETC EverGlo)
2) Laser (for internal calibration)
3) Interferometer
A. beam splitter semi-reflecting
B. fixed mirror
C. moving mirror
4) Detector (DTGS Deuterium tri glycine sulphate)
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 Electronically Temperature Controlled (ETC) EverGlo
 The ETC EverGlo source is an efficient ceramic, refractory
composite that rapidly rises to operating temperature and is
also thermally insulated to maintain a constant operating
temperature.
 provide energy for the spectral region from 7400 – 50 cm-1.
 the source temperature is constantly monitored and
controlled at 1140°C by the ETC.
 The temperature of the source is dropped to 900°C if the
spectrometer has been inactive for a period of time
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 A Helium–neon laser or HeNe laser, is a type
of gas laser whose gain medium consists of a
mixture of helium and neon(10:1) inside of a
small bore capillary tube, usually excited by a DC
electrical discharge.
 Laser create the drive volt for the moving mirror.
 The He-Ne laser is used as an internal reference
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 The interferometer produces a unique type of signal which has all of the
infrared frequencies “encoded” into it.
 The signal can be measured very quickly, usually on the order of one second
or so. Thus, the time element per sample is reduced to a matter of a few
seconds rather than several minutes.
 It contain:-
1. fixed mirror.
2. Moving mirror.
3. beam splitter.
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 Consists of a perpendicular mirrors with a beam
splitter between them. When one of the two
mirrors is translated, all optical frequencies are
converted into cosine waves of intensity; the result
is the complex time variation of intensity called the
interferogram.
 An interferogram is the sum of all cosine waves for
all optical frequencies. The spectrum is calculated
from the interferogram by computing its cosine
Fourier transform. This in effect, decodes the
individual frequencies in the spectral analysis.
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 Most interferometers employ a beamsplitter which takes the
incoming infrared beam and divides it into two optical beams.
 One beam reflects off of a flat mirror which is fixed in place.
The other beam reflects off of a flat mirror which is on a
mechanism which allows this mirror to move a very short
distance (typically a few millimeters) away from the
beamsplitter.
 The two beams reflect off of their respective mirrors and
are recombined when they meet back at the beamsplitter.
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 the path that one beam travels is a fixed length and the other is constantly
changing as its mirror moves, the signal which exits the interferometer is the
result of these two beams “interfering” with each other.
 The resulting signal is called an interferogram which has the unique property
that every data point (a function of the moving mirror position) which makes
up the signal has information about every infrared frequency which comes
from the source.
 the measured interferogram signal can not be interpreted directly.
 A means of “decoding” the individual frequencies is required. This can be
accomplished via a well-known mathematical technique called the Fourier
transformation.
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FT-IR spectrometers use either
1. Pyroelectric ( thermal detectors ) DTGS.
2. Photoconductive detectors. (quantum detector) MCT.
 Pyroelectric detectors a thin, Pyroelectric crystals such as deuterated triglycine sulfate
(DTGS) or LITA (lithium tantalate), When a pyroelectric material is polarized by an
electric field, it remains polarized after the field is removed due to an effect called
residual electric polarization. This residual polarization is sensitive to changes in
temperature.
 Photoconductive detectors show an increase in electrical conductivity when
illuminated with IR radiation, They have a rapid response and high sensitivity. The most
commonly used photoconductive detector is the MCT (Mercury Cadmium Telluride),
which must be cooled to liquid nitrogen temperatures for proper operation.
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 1. The Source: Infrared energy is emitted from a source.
 2. The Interferometer: The beam enters the interferometer where the “spectral
encoding” takes place”.
The resulting interferogram signal then exits the interferometer to the sample.
 3. The Sample: The beam is transmitted through or reflected off of the surface of the
sample, where specific frequencies of energy, which are uniquely characteristic of
the sample bonds are absorbed, the rest go to the detector.
 4. The Detector: The beam finally passes to the detector for final measurement
 5. The Computer: The measured signal is digitized and sent to the computer where
the Fourier transformation takes place.
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Open OMNIC
 Double-click the OMNIC program icon on
your computer desktop.
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I. Menu bar.
II. Tools bar.
III. Pane “Spectrum window.
IV. Palette.
V. View finder.
VI. Bench status indicator.
VII. Information button.
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 The Edit menu allows you to enable, disable, hide, add, delete and
modify items in the menus.
 The menu bar contains the OMNIC menu names. The menus are
arranged in an order that is convenient for collecting and processing
data.
 Within each menu, the commands are grouped according to their
related functions.
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 Options to customize OMNIC for the way you
prefer to use the software. You can set options that
affect how spectra are collected, displayed,
processed, saved and printed.
 The Edit Menu command allows you to customize
the contents of the OMNIC menus for the way each
person prefers to use the software.
 You can disable, but not hide.
 You can hide all of the menus by turning on Hide All
OMNIC Menus in the Edit Toolbar dialog box.
 Edit Toolbar lets you create custom toolbars
containing buttons for quickly initiating commands.
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 Experiment setup
 Collect sample
 Collect background
 All of above commands will discuss later in
details in the toolbar section.
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 Display Setup to specify how spectra are to be displayed in pane
 Stacking spectra is useful when you are comparing spectra that
are significantly different.
 Hide Spectra to hide the selected spectra from view.
 Full Scale to adjust the vertical scale of the spectra .
 Common Scale to display all the spectra using the same Y-axis
 Match Scale ,All the spectra in the window are displayed using
the Y-axis limits of the selected spectrum.
 Offset Scale to display the spectra vertically offset from each
other, Separating the spectra.
 Display Limits to specify the X-axis and Y-axis display limits.
 Automatic Full Scale automatically displays the spectra full.
 Roll/Zoom lets you access a set of symbols that you can use to
adjust the display of spectra.
 Toolbar , select or deselect the appearance of it.
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 The System Suitability features, let you
check the suitability of your
spectrometer for use in your particular
application.
 The tests can be performed with your
sample or automatically using a
validation wheel, if installed.
 Run the test, get the report including
FAILED, or PASSED.
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 All the spectrum related commands.
 Final Format parameter determines the units used
for the collected data. A, T, or others.
 Correction parameter to select the type of
correction to use when collected spectra are
processed.
 Subtract and remove parameters for spectrum or
a part of it.
 smoothing and drawing parameters
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 Transmittance IR energy transmitted through the sample.
%T = (S/B)*100 where S is IR intensity
B is IR intensity without a sample in place (background).
 Absorbance at a frequency is defined by the equation
A = log(100/%T)
 Reprocess to transform the interferogram data for the
selected spectra using different transformation parameter
settings or ratio the spectra against a different background
to improve the final data.
 Retrieve Interferogram to display the interferogram for the
selected spectrum in the active spectral window.
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 Baseline Correct to correct a sloping, curving, shifted or
otherwise undesirable baseline of a spectrum so that the
baseline appears flat and near zero absorbance.
 Automatic Baseline Correct lets you automatically correct
the baseline of the selected spectra.
 Advanced ATR Correction to correct (ATR) spectra for the
shifting of infrared absorption bands and the effects of
variation in depth of penetration.
 PAS Linearize lets you correct photoacoustic data to
enhance the infrared signal at the sample surface or
improve quantitative linearity.
 Interactive Kramers-Kronig to convert a specular
reflection (SR) spectrum to a transmission.
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 Blank to delete the data points in the selected
spectral region.
 Straight Line lets you replace the selected region
of the selected spectra with data points that form
a straight line.
 Subtract whenever you want to subtract one
spectrum from another.
 Automatic Region Subtract to let you quickly
subtract from a mixture or sample spectrum the
spectral data due to a particular component or
contaminant.
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 Fourier Self-Deconvolution to reveal overlapping
spectral features that cannot be resolved by
collecting data at a higher resolution setting.
 Smooth to improve the appearance of the
selected spectra by preferentially smoothing the
high-frequency component of the spectral data.
 Derivative to convert the selected spectra to their
first or second derivatives.
 Multiply to multiply each data point in a spectrum
by a number of your choice.
 Spectral Math to perform arithmetic operations
on one or two selected spectra.
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 Find Peaks to identify peak locations in a
spectrum.
 Send To OMNIC Specta If you have installed
OMNIC SpectaTM software, you can export the
selected spectra to that program. The spectra
are added to the data tray.
 Average to find the average Y value of the data
points in the selected spectral region .
 Statistical Spectra lets you perform statistical
calculations on two or more selected spectra.
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 Library Setup to specify how to perform a spectral search of one or more search
libraries to identify an unknown spectrum, or a QC comparison of one or more QC
libraries to verify the composition of a sample.
 To add and remove libraries.
 IR Spectral Interpretation to help you determine which chemical functional groups
may be present in an FT-IR spectrum.
 Library Manager gives you the ability to view the spectra and related information
contained in commercial and user libraries of spectra.
 QCheck Before comparing spectra with in the Analyze menu, use QCheck Setup in
the Analyze menu to set up the comparison.
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 The noise level of a spectrum depends on many factors, including
the hardware being used, the experiment parameter settings and
the physical surroundings of the system.
 Use Noise in the Analyze menu to measure the noise in the
selected spectral region of a spectrum, Both peak-to-peak and root
mean square (rms) noise are measured.
 Peak-to-peak noise
is the difference between the highest and lowest noise peaks in the
selected spectral region.
 RMS (root mean square) noise
A measure of the statistical analysis of the noise variation in a
spectral region.
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 Template, to select , edit or create a
report template.
 Preview/Print Report to view a report as it
would appear on paper and print it.
 New Notebook to create a new report
notebook to which you can add reports.
 Auto Report Options to specify headers
and footers that will appear on each page
of any reports you display or print using
Preview/Print Auto Report in the Report
menu.
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 the Edit menu allows you to enable, disable, hide,
add, delete and modify items in the menus.
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The Experiment Setup features:
1. Collect
2. Bench
3. Quality
4. Advanced
5. Diagnostic
6. Configure
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 Collection parameters
 File handling
 Background handling
 Experimental description
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 How many Scans are performed during a sample or
background data collection.
 Increasing the number of scans reduces the noise level
of the data (increases the signal-to-noise ratio) and
increases the sensitivity .
 The smaller the Resolution value, the higher (better) is
the resolution
 Typically resolutions of 8 or 4 wavenumbers are used
for solid and liquid samples. Gas samples normally
require a resolution of 2 wavenumbers or better (lower
setting of Resolution).
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Acquire a Background Scan
 Before a sample can be acquired,
a background scan must be
obtained. Water vapor and carbon
dioxide in the air will produce
interfering bands which must be
subtracted from the spectrum.
 Select Collect – Collect
Background. The instrument will
begin collecting a background
spectrum.
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Spectral Range
(wavenumbers)
Interference
5580-5500 NIR range, water vapor
3950-3500 Water vapor
2400-2270 Carbon dioxide
2670-1800 Diamond bands (diamond ATR)
2000-1290 Water vapor
700-400 Carbon dioxide
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 Once you have a background prepared,
 Select Collect – Collect Sample from
the menu above,
The instrument will ask for a spectrum
title.
 Name the sample, Click OK and the
instrument will begin collecting a
spectrum in scout scan mode.
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Detector Type of detector used.
Beamsplitter Type of beamsplitter used.
Source Type of source used.
Gain Gain used to amplify the
detector signal.
Optical
Velocity
A value that is twice the
velocity of the moving mirror.
Aperture Relative size of the aperture
expressed as a percent of
maximum area.
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Gamal A. Hamid
Detector Pyroelectric ( thermal detectors ) DTGS
Beamsplitter K Br beamsplitter
Source IR source
Gain 1, 2, 4, 8, Auto gain. for ATR and diffuse reflection typically use a Gain
setting of 2 or 4. OMNIC automatically adjust the gain to maximize the signal
by setting Gain to Autogain
Optical Velocity Using a faster velocity lets you collect more scans in a given amount of time,
The stronger signal obtained at the slower velocity,
Aperture The larger the aperture, the better is the signal to noise ratio of the collected
data. The smaller the aperture, the better the stability and accuracy will be.
Small apertures are needed for high-resolution experiments
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OMNIC offers four categories of
spectral quality checks:
 Spectrum checks
 Parameter checks
 Background checks
 Interferogram checks
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 The Advanced tab in the
Experiment Setup dialog box
contains parameters drawing
the spectrum.
 Automatic Blanking Of
Regions box specifies spectral
regions to be blanked so that
they contain no data points in
the collected spectrum.
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Note: The availability of the indicators depends
on the spectrometer model you have.
 Power supply
 HeNe laser
 Light source
 Electronics
 Beamsplitter and detector
 Align
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 It is also a good idea to align the interferometer if the
signal intensity has dropped significantly from its usual
level.
 The spectrometer power should be on for at least 15
minutes (1 hour or longer for best results) before you
perform an alignment.
 Set Gain to 1 before clicking the Align button.
 Remove any accessories or samples from the sample
compartment before aligning the spectrometer.
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Gamal A. Hamid
 You can use the Source
Rest Mode features to
extend the life of the
infrared source.
 (A white light source
cannot be placed into Rest
mode.)
 The table below describes
what Rest mode does
when you are not using
the source.
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 You can configure the system for the
hardware you are using or perform
other tasks described below by
clicking the Configure Bench button.
 You must configure the system after
you install:-
 Source
 Beamsplitter
 Detector
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 Stack spectra
 Full scale
 Common scale
 Automatic baseline correction
 Advances ATR
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 Subtract spectrum
 Find peaks
 Select all
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 Add to library
 Library setup
 Search
 QC compare
 Library manager
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 Template
 Preview / print report
 View notebook
 Add to notebook
 Preview / print auto report
 Auto report options
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 A pane is an area of the spectral window
used to display a spectrum along with
associated information and software
features.
 A spectral window can contain one or
several panes, as specified by Display Setup
and the Window options (available through
Options in the Edit menu).
 You can display spectra in overlaid or
stacked panes, depending on how you
want to view the data.
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Four regions of Chart
 3700 – 2500 cm-1 Single bonds to hydrogen
 2300 – 2000 cm-1 Triple bonds
 1900 - 1500 cm-1 Double bonds
 1400 - 650 cm-1 Single bonds (other than hydrogen)
Fingerprint region
1- The region to the right-hand side of the diagram (from about 1650 to 500 cm-1)
2- Usually contains a very complicated series of absorptions
3- Contains peaks due to bending vibrations
4- It is rarely possible to assign a specific peak to a specific group.
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The Palette of the spectral window contain six tools to
performing some operation on the spectrum.
The names and appearances of the palette indicates
their functions
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 The view finder lets you adjust the display of all the spectra in a spectral
window or task window to show a larger or smaller spectral region or a
different region of the same size.
 You can also adjust the vertical scale of the selected spectra.
 If more than one spectrum is selected in a spectral window, an image of the
first spectrum selected appears in the view finder.
 If no spectrum is selected, the view finder is empty.
 The currently displayed spectral region is indicated by the region markers, the
blue vertical lines within the view finder.
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 Expand the spectra horizontally about the center.
 Contract the spectra horizontally about the center.
 To roll the spectra to right.
 To roll the spectrum to lift.
 Expand the spectra vertically .
 To contract the spectra vertically.
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 If the spectrometer has passed all of its tests, the System Status indicator
shows a green check mark.
 If the System Status indicator shows a yellow icon containing an
exclamation mark, a cooled detector has become warm or data cannot be
collected because the printer port is being used to print information (on
some systems).
 If the System Status indicator shows red "X," the spectrometer has failed
a test and requires corrective action or the computer cannot
communicate with the spectrometer.
 For help with solving the problem, click the indicator, click Instrument
Status in the System Status Overview dialog box and click the Explain
Error button.
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 COLLECTION , PROCESSING INFORMATION
Title ,Collected time, Accessory,
Correction parameters.
 DATA COLLECTION INFORMATION
Number of sample scans: 128
Collection length: 152.2 sec
Resolution: 4.000
Number of background scans: 128
Background gain: 8.0
 DATA DESCRIPTION
 SPECTROMETER DESCRIPTION
Spectrometer, Source: IR
Detector: DTGS KBr
Smart Accessory ID: Unknown
Beamsplitter: KBr
Optical velocity: 0.6329
Aperture: 100.00
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 Turn on the spectrometer, the system status and system scan
LEDs next to the power switch flash in various sequences as the
system performs its diagnostic routines.
 When the routines are finished, the system status LED stops
flashing and remains lit.
 The system scan LED will intermittently blink, indicating that the
interferometer is scanning and working properly.
 If the system status LED continues to flash or does not light at all,
turn the spectrometer power off and then back on.
 If this does not resolve the problem, see Troubleshooting for
possible causes and solutions.
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 Turn on the computer. The spectrometer should be on the entire time line
 Launch OMNIC on the desktop.
 Make sure the bench Status is √ on the top right corner of the window.
 Make sure that there isn’t anything left on the crystal.
 Click on Col Bkg to take a background of air. When the confirmation window
pops up, click YES.
 When the confirmation window pops up to ask to add Window 1, click NO.
 Place your sample on the crystal- Liquids -place a drop of sample on the
crystal with a medicine dropper. Solids – place a small neat sample on the
crystal with a spatula.
 Dial the knob of the ATR until the pressure .
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 Click on Col sample, Collect Sample Window pops up, type in “sample name” and
enter, confirmation window pops up, click YES.
 When the confirmation window pops up to add Window 1, click YES.
 To have peaks labeled, Click Find Pks. Adjust the threshold by clicking on the window
with the left mouse button. When peaks are selected, Click on “Replace”.
 If for some reason some of the peaks are not labeled, extra peaks can be manually
labeled by clicking on the “T” on the bottom left corner.
 Use the “Text” too to select and or write a label or description.
 If satisfied with the information on the computer displaced spectrum, then can be
printed by clicking on Print icon and then print again in the print window.
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FTIR spectra reveal the composition of solids, liquids, and gases. The most common use
is in the identification of unknown materials and confirmation of production materials -
The areas where FTIR is applicable are listed below:
 Environmental
 Forensic
 pharmaceutical
 Polymer
 Quality
 Others
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Infrared spectroscopy is a valuable technique for
monitoring :-
 Air quality,
 Testing water quality,
 Analyzing soil
to address environmental and health concerns
caused by increasing pollution levels.
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 FTIR, FT-Raman, GC-IR, and IR microscopy techniques
build a complete understanding of evidence samples
and allow forensic scientists to confidently give expert
testimony in court. These techniques can provide fast,
easy and consistent analysis for:
 Seized drugs: controlled substances and cutting agents
 Clandestine labs: chemical evaluation
 Hit and run: paint and materials
 Textile identification: fibers, coatings, and residues
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 FTIR is an excellent technique for pharmaceutical
analysis because it is easy to use, sensitive, fast, and
helps ensure regulatory compliance through
validation protocols. Applications include:
 Basic drug research and structural elucidation
 Formulation development and validation
 Quality control processes for incoming and
outgoing materials
 Packaging testing
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FTIR spectroscopy is used to quickly and definitively identify
compounds such as compounded plastics, blends, fillers,
paints, rubbers, coatings, resins, and adhesives.
Key areas where infrared analysis adds value include:
 Material identification and verification
 Copolymer and blend assessment
 Additive identification and quantification
 Contaminant identification - bulk and surface
 Molecular degradation assessment.
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 Infrared spectroscopy is an ideal analytical tool
for both routine quality control (QC) analysis to
verify if materials meet specification, and
analytical investigations to identify the causes of
failures when they occur.
 FTIR instrumentation can be located in the
analytical laboratory or near the production
line. With its low cost, speed, and ease of
analysis,
 FTIR is a method of choice for many industrial
applications.
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Hamid

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