Spectra of water in the near- and mid-infrared region

Libnau, Fred Olav; Kvalheim, Olav M.; Christy, Alfred A.; Toft, Jostein

doi:10.1016/0924-2031(94)85014-3

Cited by 165 publications

(157 citation statements)

References 24 publications

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“…NIR and MIR studies by Šašić et al [20,21]. and Libnau et al [3] have also lead to the conclusion that water can be seen as a closed two-component system with two water species (in a strongly and loosely hydrogen-bonded state, respectively) existing in equilibrium.…”

Section: Appendix More Detailed Interpretation Of the Water Temperatumentioning

confidence: 92%

“…Liquid water shows three distinct vibrational absorbance peak regions in mid-IR [3] (Figure 1a). A strong, very broad OH-stretching band (termed n 1,3 ) around 3300 cm À1 , a strong, broad libration band (n L ) near 750 cm À1 , and a strong OH-bending band (n 2 ) near 1640 cm À1 .…”

Section: Ir Spectra Of Water and The Effects Of Temperaturementioning

confidence: 99%

“…The effective optical path-length of the IR light depends on the refractive index of the sample, presumably causing a scaling, and the refractive index of water is, in turn, affected by sample temperature [3]. The temperature also changes the absorbance spectrum additively by changing the equilibrium between different states of water structuring, resulting in apparent frequency shifts and intensity changes for the various water bands, as studied, for example by Libnau et al [3]. Spectra with different scaling and baseline due to temperature differences are difficult to compare.…”

Section: Interferences In Bio-spectroscopymentioning

confidence: 99%

“…These have been investigated in a number of studies with the purpose of increasing the knowledge of the water structure, which is still far from understood. The IR studies have mainly provided indications to the number of water species (with different hydrogen bond configurations) present in a temperaturedependent equilibrium in liquid water and their relative concentrations [3]. With decreasing temperature of liquid water, the water bands show frequency shifts, reflecting the increased hydrogen bonding of the water structure.…”

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confidence: 99%

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Pre‐processing in biochemometrics: correction for path‐length and temperature effects of water in FTIR bio‐spectroscopy by EMSC

Martens

Bruun

Adt

et al. 2006

Journal of Chemometrics

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The term 'biochemometrics' is proposed. Methodology is presented for simplifying high-resolution phenotyping measurements, in terms of multivariate modelling methods in order to stabilise FTIR bio-spectroscopy data. Irrelevant gas contributions from water vapour and CO 2 in the instrument light path are modelled and removed, in order to avoid having to wait for N 2 purging. Variations in the infrared spectroscopy (IR) spectrum of water with temperature are described in terms of two model component spectra. These additive water variations are quantified and eliminated by Extended Multiplicative Signal Correction (EMSC), along with various physical signal variations of additive and multiplicative nature due to, for example, sample or instrument temperature. Sample temperature is predicted from the EMSC model parameters. The models developed for Attenuated Total Reflection (ATR) measurements of pure water at different temperatures are tested successfully in independent water samples as well as in the in vivo monitoring of Candida albicans growing and decaying on the ATR crystal of the same instrument.

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Section: Appendix More Detailed Interpretation Of the Water Temperatumentioning

confidence: 92%

Section: Ir Spectra Of Water and The Effects Of Temperaturementioning

confidence: 99%

Section: Interferences In Bio-spectroscopymentioning

confidence: 99%

mentioning

confidence: 99%

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Pre‐processing in biochemometrics: correction for path‐length and temperature effects of water in FTIR bio‐spectroscopy by EMSC

Martens

Bruun

Adt

et al. 2006

Journal of Chemometrics

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“…These authors also state that there are no reliable, detailed investigations of the variation of water absorption with temperature. Libnau et al 11,12 studied water absorption variation with temperature using an attenuated total re ectance (ATR ) cell in the wavenumber range 4000 -900 cm 2 1 to determine changes in the structure of liquid water. They present spectra m easured at temperatures of 2, 46, and 96 8C.…”

Section: Introductionmentioning

confidence: 99%

Influence of Temperature on Water and Aqueous Glucose Absorption Spectra in the Near- and Mid-Infrared Regions at Physiologically Relevant Temperatures

2003

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Near- and mid-infrared absorption spectra of pure water and aqueous 1.0 g/dL glucose solutions in the wavenumber range 8000–950 cm−1 were measured in the temperature range 30–42 °C in steps of 2 °C. Measurements were carried out with an FT-IR spectrometer and a variable pathlength transmission cell controlled within 0.02 °C. Pathlengths of 50 μm and 0.4 mm were used in the mid- and near-infrared spectral region, respectively. Difference spectra were used to determine the effect of temperature on the water spectra quantitatively. These spectra were obtained by subtracting the 37 °C water spectrum from the spectra measured at other temperatures. The difference spectra reveal that the effect of temperature is highest in the vicinity of the strong absorption bands, with a number of isosbestic points with no temperature dependence and relatively flat plateaus in between. On the basis of these spectra, prospects for and limitations on data analysis for infrared diagnostic methods are discussed. As an example, the absorptive properties of glucose were studied in the same temperature range in order to determine the effect of temperature on the spectral shape of glucose. The change in water absorption associated with the addition of glucose has also been studied. An estimate of these effects is given and is related to the expected level of infrared signals from glucose in humans.

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Upper liquid-liquid transition in unsaturated polyesters

Pucić

Ranogajec

2000

J. Polym. Sci. B Polym. Phys.

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Spectra of water in the near- and mid-infrared region

Cited by 165 publications

References 24 publications

Pre‐processing in biochemometrics: correction for path‐length and temperature effects of water in FTIR bio‐spectroscopy by EMSC

Pre‐processing in biochemometrics: correction for path‐length and temperature effects of water in FTIR bio‐spectroscopy by EMSC

Influence of Temperature on Water and Aqueous Glucose Absorption Spectra in the Near- and Mid-Infrared Regions at Physiologically Relevant Temperatures

Upper liquid-liquid transition in unsaturated polyesters

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