Spectra collections

The sources of infrared spectra are quite numerous, some of which contain specific information on drugs and pharmaceuticals and others which have data on compounds indirectly related to them. Sadtler Research Laboratories, Inc. (1969) have compiled collections of pharmaceutical, steroid, and biochemical spectra. The pharmaceutical collection contains 850 infrared and 1500 ultraviolet reference spectra of drugs, medicinals, and pharmaceutical compounds compiled from the latest editions of the U.S.P., British Pharmacopeia, International Pharmacopeia, National Formulary, and New and Nonofficial Drugs. The steroid collection contains the infrared spectra of 750 steroids and related compounds. The biochemical collection consists of 2(X)0 infrared spectra and 650 ultraviolet spectra. The American Petroleum Institute and the Manufacturing Chemists Association also have collections of spectra available. (The address is given in the References to this Chapter.) 

A partial bibliography of spectra of biochemical compounds (Clark and Chianta, 19S7) is quite useful for the pharmaceutical field. 

In 1962, Hayden et al. (1962) published infrared, ultraviolet, and visible spectra of 175 U.S.P. and N.F. reference standards and their derivatives. A list of the compounds recorded is given in Table 16.2. 

Acetaminophen Acetazolamide Acetyl sulhsoxazole para-Aminobenzoic acid Amisometradine Amodiaquine 

L-Arginine hydrochloride Ascorbic acid Atropine Atropine sulfate Azacyclonol 

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One of the largest spectra collections - SpecTnfo - is introduced in more detail below. 

Some materials undergo transitions from one crystal structure to another as a function of temperature and pressure. Sets of Raman spectra, collected at various temperatures or pressures through the transition often provide useftil information on the mechanism of the phase change first or second order, order/disorder, soft mode, etc. 

Figure 6. MAS NMR spectra of illite exchanged in 0.1 M NaCl solutions at 25°c. Spectra collected at = 11.7 T, room temperature, and room humidity ca. 35% RH).

Our data will simulate spectra collected on mixtures that contain 4 different components dissolved in a spectrally inactive solvent. We will suppose that we have measured the concentrations of 3 of the components with referee methods. The 4th component will be present in varying amounts in all of the samples, but we will not have access to any information about the concentrations of the 4th component. 

Fig. 11 High resolution XANES spectra collected at the GILDA BM8 heamline of the ESRF Grenoble (France) at liquid nitrogen temperatiu e on the TS-1 catalyst activated TS-1 catalyst (dotted line)-, after contact with anhydrous H2O2 from the gas phase (full line) after subsequent contact with water (scattered squares). Adapted from [50] with permission. Copyright (2004) by VCH...

Fig. 3.22 Backscatter MIMOS II spectra collected in eight temperature intervals on the CCT target (magnetite rock) during a simulated overnight Mossbauer experiment on Mars...

Figure 4.19 shows the p-PIXE X-ray spectra collected simultaneously from a fragment ( 1 mm in diameter) of an archaeological cobalt-blue glass (Uzonyi et al. 2001). This sample contains numerous minor and trace elements from carbon to lead, and the instrument employed both an ultra-thin window (UTW) detector as well as a Be-windowed detector. 

Figure 4.19. PIXE X-ray spectra collected by i-PIXE analysis in a new in-vacuum experimental set-up from a fragment of cobalt-blue glass. Upper spectra from a UTW detector and lower spectra from a Be-window detector. (Reproduced by permission of Uzonyi et al. 2001.)...

N02 adsorption experiments were also performed over the reference P(—Ba/y-Al203 (1/20/100 w/w) sample and similar results have been obtained (see Figure 6.3). It is worthwhile noting that in this case, the NO outlet concentration can be related to both the N02 disproportionation and the N02 decomposition reactions. In fact, 02 formation was also observed in this case, in line with N02 decomposition to NO and oxygen over Pt sites. FTIR spectra collected over the Pt-Ba/y-Al203 reference catalyst (Figure 6.3b) pointed out also in this case that nitrate species are formed upon N02 adsorption. 

Figure 8 shows the 9si MASS and H cross polarization (CP MASS) spectra obtained on heated samples and 29Si MASS spectra collected after exposure of the 600 and 1100°C samples to water vapor. (Brinker, C. J., Kirkpatrick, R. J., Tallant, D. R., Bunker, B. C. and Montez, B., submitted.) The three prominent peaks at chemical shifts (6) of about -91, -101, and -110 ppm correspond to Q2, Q3, and Q4 silicon sites, respectively (44). The relative intensities of these peaks in the MASS spectra are proportional to the relative concentrations of the different silicon species. The positions of these peaks in both the MASS and CP MASS spectra are correlated with the average Si-O-Si bond angle, ij>, for bridging oxygens bound to the... 

Figure 1 shows the series of infrared spectra collected during 02 pulse studies into flowing He/propylene at 250 °C. The initial exposure of the catalyst to the He/propylene flow produced bands at 1982 cm 1 and 1810 cm 1. The band at 1982 cm"1, in the range of adsorbed CO, is a result of interaction of propylene with surface OH. This is evidenced by a decrease in the OH intensity which is accompanied by an increase in the intensity of the 1982 cm"1 band. This 1982 cm"1 band can also be produced from adsorption of PO. The band at 1810 cm"1 is due to CH2 wagging of propylene the band at 1590 and 1465 cm"1 can be... 

In a attempt to compensate for poor long-term reproducibility in a longterm identification study, Chun et al.128 applied ANNs to PyMS spectra collected from strains of Streptomyces six times over a 20-month period. Direct comparison of the six data sets, by the conventional approach of HCA, was unsuccessful for strain identification, but a neural network trained on spectra from each of the first three data sets was able to identify isolates in those three datasets and in the three subsequent datasets. 

As an example of this phenomenon consider Figure 2.111(a) which shows spectra collected from a Pt electrode immersed in N2-saturated 0.1 M NaH2P04/l M MeOH (pH 4.4) at potentials >0,3 V vs. SCE normalised to the reference taken at -0.5 V. The figure shows the C=Oads absorption as... 

In situ FTIR spectra of a platinum electrode immersed in 0,1 M NaH2POA/NaOH pH 4.4 electrolyte contair ollected every 100mV after the reference spectrum taken at -0.5 V vs. SCE. (a) The 0=0, region for the potential r C02 region, showing spectra collected over the full spectral range. From P.A. Christensen and A, Hamnett, unpu... 

Figure 3.48 Reflectance spectra collected off a Pt electrode immersed in CO2-saturated CHjCN/0.1 M tetrabutylammonium tetrafluoroborate. The reference spectrum was taken at the base potential of — 0.8 V vs. SCE. The potential was then stepped down to successively lower values, further spectra collected and normalised to the reference spectrum. The spectra were collected at — 1.0 V, — 1.2 V, —1.4 V. —1.6 V, — 1.8 V and - 1.9 V. The spectrum at - 1.0 V showed little or no features, bands then grew in intensity as the potential was stepped down.

Figure 3.60 FT1R spectra collected from a glassy carbon electrode immersed in the solution of Figure 3.59. Spectra were collected at - 1.2 V to 1.6 V vs. SCE in JOOmV steps and normalised to the reference spectrum taken at — 1.0 V. From Christensen et ul. (1992).

Figure 3.62 FTIR spectra collected from the glassy carbon electrode immersed in CO -saturated acetonitrile/0.2 M tetraethylammonium tetrafluoroborate containing 5xlO 3M Re(dmbpy)(CO).,Cl. The spectra were collected at —1.1V, —1.3 V, — 1,4 V - 1.7 V and — 2.0 V, and normalised to the spectrum taken at — 1.0 V. 1100cm -1750cm"1 region. From...

Figure 3.65 FTIR spectra collected from the glassy carbon electrode immersed in COr saturated acetonitrile-water (9 l)/0.2M tetraethylammonium letrafluoroborate containing 5 x 10 3 M (Dmbpy)Re(CO)3Cl. The spectra were collected at potentials between —1.2 V and —1.6 V in lOOmV steps and are normalised to the spectrum taken at —1.0 V. From Christensen...

Figure 21.7 Comparison of mass spectra obtained from rat brain. Optical observation of microspotted tissue sections employing spray-droplet (a), droplet (b), and spraycoating (c) methods. Scale bar, 1.0 mm. White squares (a-c) represent the cortex (A, d) and the medulla (B, e) of the cerebellum region, respectively. Accumulated mass spectra collected from each region are shown (d, e). In each spectrum, asterisks represent major unique signals for spectra using the spray-droplet method. The number of detected signals in the mass range of 2000 < m/z < 30,000 from each region is shown (f). Reprinted with permission from Sugiura et al.7...

Figure 2. Relative amounts of various iron species deduced from 57Fe Mossbauer spectra of the Fe-exchanged samples shown in relation to the progress of the hydrothermal crystallization process at 80°C (A), 57Fe Mossbauer spectra of the Fe-exchanged samples after 0 (a), 120 (b), 180 (c) and 240 min (d) of the hydrothermal crystallization process at 80°C (B) and RBS spectra collected on five different particles of the sample crystallized for 240 min (C). The position of surface Fe in Fig. 2C is marked by the vertical arrow. Depth scale (depth into each particle) is increasing toward left (marked with the horizontal arrow). Fit to experimental data with assumed homogeneous depth distribution of Fe is marked with the continuous line.

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