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It is not available through FTP programs.
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The spectra
are quantitative, not qualitative, and have all been described in the
literature, as noted below
We believe the spectral ordinates are accurate to a few percent for the
absorption quantities and to better than 0.5% for the refraction or
permittivity quantities.
The wavenumbers are accurate to better than 0.2 cm-1. Most spectra
extend from 8000 cm-1 to 400 cm-1 or below.
Spectra of the following intensity quantities are included:
For all liquids, the real, n, and imaginary, k,
refractive indices
Spectra of all other optical properties can be calculated from the spectra of
the refractive indices, as is described in J. Mol. Struct. 324, 157-176
(1994) and summarized in Appl. Spec. 47, 1100 (1993)
For pure liquids, the real and imaginary dielectric constants,
which are the intensity quantities most commonly used by physicists and which
were calculated from the refractive index spectra.
For pure liquids, the (decadic) molar absorption coefficient,
which is also called the molar absorptivity and
the Beer Lambert Absorption Coefficient, and is the intensity quantity
most commonly used by chemists. This was also calculated from the refractive
index spectra. For most liquids these are in the units L mol-1 cm-1.
For the isotopomers of methanol they are in the units 105cm2/mole,
and can be converted to L mol-1 cm-1 by multiplication by
100.
The spectral file format is the *.SPC format that Galactic Industries, Inc. of Salem, New
Hampshire introduced with their original spectral manipulation software package
SPECTRACALC.
The files can also be read by the newer Galactic Industries software package
GRAMS. However, note that this .SPC format differs from Galactic's Universal Data
Format specification of 1997 , which also have the extension .SPC and which
is what GRAMS usually writes.
A program that can read and write both forms of .SPC files, and interconvert
them with 1-column, 2-column and 6-column ASCII files, is available for
download in the Programs Section below. However, note that the program only
reads Universal Data Format files if they contain only a single spectrum.
water
reported in Applied Spectroscopy 50, 1047 - 1057
(1996)
water-d2
reported in J. Phys. Chem. 93, 2210 - 2218 (1989)
methanol,
methanol-d1, methanol-d3 and methanol-d4
reported in Applied Spectroscopy 47, 1100 - 1114
(1993) and 48, 176 - 189 (1994) and in J. Chem. Phys.
101, 8364 - 8379 (1994)
acetonitrile-water
mixtures
reported in J. Phys. Chem..101, 4111 - 4119 (1997)
benzene-h6 in SPC Format
or in 2-column
text format
reported in J. Mol. Struct. 695-696, 39-57 (2004)
benzene-d6 in SPC Format
or in 2-column
text format
reported in Fresenius J. Anal. Chem. 362, 91-108 (1998)
benzene-d1 in SPC Format
or in 2-column
text format
reported in J. Mol. Struct. 550-551, 135-165 (2000)
Toluene in SPC Format
or in 2-column
text format
reported in J. Mol. Struct. 750,
78-93 (2005)
The
following files of Standard spectra contain the original spectra of benzene,
chlorobenzene, toluene and dichloromethane on which the IUPAC standard
intensities were based. The standard intensities were published by Blackwell
Science Ltd. in :
J.E. Bertie, C.D. Keefe and
R.N. Jones, Tables of Intensities for the Calibration of Infrared Spectroscopic
Measurements in the Liquid Phase: International Union of Pure and Applied
Chemistry (Blackwell Science Ltd., Oxford, 1995).
The
following code is used inside each zip file for the file names of the different
spectral quantities:
B means molar absorptivity in L mol-1 cm-1
k means imaginary refractive index
n means real refractive index
DC means real dielectric constant
DL means imaginary dielectric constant
The source files and .EXE
files, for a PC, of the Fortran programs used in our work can be downloaded
from here
All of the programs read
and write the Spectracalc *.SPC files.
This can be changed by replacing the read-write subroutines in the FORTRAN
source files provided.
The files are zip files
that may contain directories and subdirectories.
The following program sets
are currently available:
EA2nk,
provides the programs that convert transmission spectra of a cell full of
liquid to spectra of the optical constants of the liquid, i.e., to spectra of
the real and imaginary refractive indices of the liquid.
pATR2nk
Two programs are available to convert ATR spectra of liquids contained in the
Spectra_Tech CIRCLE cell to spectra of the real and imaginary refractive
indices of the liquids.
The newer program, PKREF, is the superior program if the absorption is very
strong.
KREF.zip
contains our original programs for this purpose, KREF which does the
Kramers-Kronig transform directly, and also HREF which uses the fast Fourier
transform to do the Hilbert transform and, thus, achieve the Kramers-Kronig
transform. HREF was valuable when computers were slow, but is not really needed
now. KREF.zip
also contains the programs needed to calibrate the CIRCLE cell. These programs
are described in:
J.E.Bertie and H.H. Eysel, Appl. Spectrosc. 39, 392 (1985);
J.E.Bertie, H. Harke, M.K.Ahmed and H.H.Eysel, Croatica Chem. Acta 61, 391
(1988);and
J.E.Bertie, R. Manji and S.L.Zhang, Appl. Spectrosc.46, 1660 (1992).
PKREF.zip
contains the later program PKREF that achieves the same result as KREF by the
more robust algorithm described in J.E. Bertie and Z. Lan, J. Chem. Phys. 105,
8502 (1996).
PKREF.zip
reads and writes the original Galactic Industries .SPC files, which we call
type 1 .SPC files, and also their single spectrum 1997 Universal Data Format
which we call type 2 .SPC files.
DEQUANT
calculates spectra of the real and imaginary dielectric constants, real and
imaginary molar polarizabilities, and the molar absorption coefficient from the
spectra of the real and imaginary refractive indices.
COMPTAB.zip
contains the programs COMPTAB
and TRECOVER that create
Compact Tables from digital spectra and recover the digital spectra from
Compact Tables, as described in
J. E. Bertie, R.N. Jones and Y. Apelblat, Applied Spectroscopy 47, 1989
(1993)).
Programs
for GF calculations are available. These are CARTJB,
GMATJB,
VSECJB
and FPERTJB,
from the Schachtschneider suite of programs for normal coordinate analysis, as modified
in John Bertie's laboratory for use on personal computers. They have recently
been upgraded to make the output more convenient and to correct errors in FPERT
and VSEC.
FORMAT Three programs are provided to
interchange spectral file formats.
FMCH77.zip
allows the SPECTRACALC format *.SPC files (sometimes called type 1 SPC files)
that are read and written by our programs to be made from or changed to
1-column ASCII format, 2-column ASCII format, or 3-sets of 2-column ASCII
format across a page. The 1-column ASCII format has the starting wavenumber on
line 1, the final wavenumber in line 2 and NPTS,the number of points, in line
3, followed by the NPTS Y values.
FMCHDF.zip
does the same but also reads and writes Galactic's single spectrum, 1997 Universal Data Format
type of *.SPC file. These are sometimes
called type 2 SPC files. The main
reason for providing both versions of the program even though FMCHDF.zip
is clearly the more versatile version is that it uses FORTRAN 90 constructs
while, because I have received requests for such a version, FMCH77.zip
is restricted in most cases to FORTRAN 77 constructs. The main known deviation
from the FORTRAN 77 standard (and even from the FORTRAN 90 standard), that I
have found unavoidable, is that the OPEN statement for the *.SPC files contains
"FORM=BINARY".
FMCHDF.zip
has recently been changed to allow it to read 131072 data points instead of the
previous 18750.
FMCHDFB.zip
is a version of FMCHDF that is suitable for use in a batch run. The input is
from an input file which is specified in the call statement FMCHDFB
<InputFile.inp (>Outputfile.Out).
The (Outputfile.Out) is optional but allows the text output to be written to
file instead of to the command line window
Last updated 6 March 2011 .