Practical Implementation of
Chemometrics in OMNIC
Program Set
S.Tikhomirov
WSC-8 February 27 – March 2, 2012
INTERTECH Trading Corporation
С-Петербург
Минск
Киев
Москва
Донецк Cамара
Ростов-на-Дону
Екатеринбург
Волжский
Красноярск
Новосибирск
Алматы
8 800 200 4225
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Thermo Fisher Scientific
Strong Heritage
• Finnigan
• Forma
• Orion
• Finnpipette
• BioStar
• ARL
• Labsystems
• Savant
• Nicolet (1992)
• Mattson (1995)
• Spectra-Tech (1992)
• Unicam (1995)
• Spectronics
• Aminco-Bowman
• Jouan
• VG
Technology, Products and People
Dedicated to Your Success
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OMNIC FTIR and Raman Software
Files
Files
OMNIC
Turbo Quant
Analyst
RESULT
DDE
Files,
DDE
DDE
DDE
Specta
Picta
Macros
Basic
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Macros
Pro
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Key Advantages of TQ Analyst
Fully integrated with OMNIC and optical
bench.
Utilizes Artificial Intelligence to assist the
user.
Truly easier to use with interactive help
and explanations.
Optimized for vibrational spectroscopy.
Designed for real world QA/QC
applications.
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Comfortable environment: friendly
Complete method walkway
What should
be done?
How can I
do it?
What is this
element for?
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Comfortable environment : simple steps
1:
2:
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Comfortable environment : simple steps
3:
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Comfortable environment: simple steps
4:
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Comfortable environment : simple steps
4: Spectra pretreatment (subtraction,
derivative, smoothing)
5: Regions (type, location, baseline)
6:Report (filenames, date, Q-result)
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Comfortable environment: report
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Practical Results – Oil in Water
1.1
1.0
0.9
10 0 mg /l
0.8
0.6
0.5
50 mg/l
0.4
0.3
10 mg/l
Ab so rb ance
0.7
0.2
0.1
-0.0
3300
3200
3100
3000
2900
2800
2700
2600
Wavenumbers (cm-1)
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Practical Results – Oil in Water
Document: EN…., GOST R 51797
Method: Simple Beer’s Law
Intercept: Non-zero
Region: Area 3,150 – 2,750 cm-1
Baseline: 3,150 – 2,750 cm-1
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Practical Results – FAME
Document: EN14078
Method: Simple Beer’s Law
Intercept: Non-zero
Region: Max height 1,750 – 1,740 cm-1
Baseline: 1,820 – 1,670 cm-1
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Practical Results – Benzene in Gas
Document: GOST R 51930
Document: EN238
Method: Simple Beer’s Law
Method: PLS
Intercept: Zero
Region: Range 705 - 645 cm-1
Region: Height 674 cm-1
Baseline: None
Baseline: flat 500 cm-1
Toluene contents ignored
Toluene spectrum subtracted
Cells KBr, use of reference
windows
Cells NaCl
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Practical Results – Polyethylene Crosslinking
(In-line Check)
PLS, 10,000 – 5,700 cm-1, over 1,300 spectra
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Practical Results – Oxygenates in Gas
Document: ASTM D 5845, GOST R 52256
Method: PLS or PCR
Region: Range 1,350 – 650 cm-1
Baseline: None
7 components
35 standards (min. 21, optimal 71)
Correlation > 0.99
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Practical Results – Incoming Check
(DA or SS?)
Company H*
Company P*
Active ingredients and
excipients : ~40 (2 separate
methods)
Active ingredients and
excipients: over 150 (changing
over time)
Selected method: DA
Selected method: SS
(easy to change in QC lab)
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Questions?
Thank
you!
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