John Bertie's Download Site can only be accessed with
your web browser.
It is not available through FTP programs.
If you have difficulty obtaining material from this site, please tell John Bertie by E-mail.
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.
reported in Applied Spectroscopy 50, 1047 - 1057 (1996)
reported in J. Phys. Chem. 93, 2210 - 2218 (1989)
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)
reported in J. Phys. Chem..101, 4111 - 4119 (1997)
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).
following code is used inside each zip file for the file names of the different
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.
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.
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 .