Interpretation and identification of cryotrapping GC-FTIR spectra using conventionally recorded reference data
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Series / Report no.
Open Access
Type
Report
Language
en
Date
1994-12-31
Research Projects
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Journal Issue
Title
Interpretation and identification of cryotrapping
GC-FTIR spectra using conventionally recorded reference
data
Translated Title
Interpretatie en identificatie van spectra
verkregen m.b.v. "cryotrapping" GC-FTIR
Published in
Abstract
Onderzoek is verricht naar de bruikbaarheid van
infrarood(IR)-referentiespectra, welke zijn opgenomen bij kamertemperatuur,
voor de interpretatie en identificatie van spectra verkregen m.b.v.
"cryotrapping" gaschromatografie-infraroodspectrometrie (GC-FTIR) bij 77K.
Spectra van 158 verbindingen van uiteenlopende stofklassen zijn vergeleken.
De verschillen tussen cryotrapping IR-spectra en conventioneel geproduceerde
spectra blijken veelal gering. Frekwentieverschillen van functionele
groepsvibraties zijn in de orde van de optische resolutie (2 cm-1) en
intensiteitsveranderingen zijn klein. Bestaande frekwentiestruktuur
correlatietabellen zijn daardoor goed bruikbaar voor de interpretatie.
Incidenteel zijn grotere verschillen waargenomen. Deze kunnen worden
toegekend aan het faseverschil vloeistof/vaste stof en aan
kristallisatie-effecten. De geringe spectrale verschillende maken het
mogelijk dat cryotrapping spectra met succes kunnen worden geidentificeerd
m.b.v. computerzoekprocedures in bestaande collekties IR-referentiespectra.
Spectra, opgenomen met een optische resolutie van 8 cm-1, leveren betere
resultaten op dan de spectra opgenomen met resolutie 2
cm-1.
The utility of literature reference data, extracted from infrared (IR) spectra recorded with conventional sample preparation methods, for the interpretation and identification of spectra obtained with cryotrapping gas-chromatography-Fourier transform infrared spectrometry, has been investigated. Spectra of 158 compounds of various structure and origin have been studied in parallel. Differences between cryotrapping IR spectra, recorded at 77K, and spectra recorded at ambient temperature, appear to be small. Most frequency shifts of functional group vibrations are in the order of the optical resoltuin (2 cm-1) and the observed intensity changes are usually small. Therefore, frequency-structure correlation tables based on conventionally recorded spectra, remain useful for the interpretation with hardly any modification. Incidentally, larger differences have been observed. These can be attributed to the phase difference liquid-solid and to crystallisation effects. The minor differences between cryotrapping and conventionally recorded IR spectra permits successful application of library search procedures in reference collections of conventionally recorded data. Spectra recorded at optical resolution of 8 cm-1, provide better results than their analogues recorded at 2 cm-1.
The utility of literature reference data, extracted from infrared (IR) spectra recorded with conventional sample preparation methods, for the interpretation and identification of spectra obtained with cryotrapping gas-chromatography-Fourier transform infrared spectrometry, has been investigated. Spectra of 158 compounds of various structure and origin have been studied in parallel. Differences between cryotrapping IR spectra, recorded at 77K, and spectra recorded at ambient temperature, appear to be small. Most frequency shifts of functional group vibrations are in the order of the optical resoltuin (2 cm-1) and the observed intensity changes are usually small. Therefore, frequency-structure correlation tables based on conventionally recorded spectra, remain useful for the interpretation with hardly any modification. Incidentally, larger differences have been observed. These can be attributed to the phase difference liquid-solid and to crystallisation effects. The minor differences between cryotrapping and conventionally recorded IR spectra permits successful application of library search procedures in reference collections of conventionally recorded data. Spectra recorded at optical resolution of 8 cm-1, provide better results than their analogues recorded at 2 cm-1.
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