to the Spectral Data Base (SDBS)
SDBS is an
integrated spectral database system for
organic compounds,which includes 6 different types of spectra
under a directory of the compounds. The six spectra are as follows, an electron
impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum
(FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR
spectrum, a laser Raman spectrum, and an electron spin resonance (ESR)
spectrum. We started the studies on the spectral database system in early
1970s. The construction of the database in the present format was started
in 1982 in a mainframe computer that was finished at the end of March 1999.
In 2001, National Metrology Institute of Japan (NMIJ) under National Institute
of Advanced Industrial Science and technology (AIST) started to manage and
to maintain the SDBS. Currently, EI-MS spectrum, 1H NMR
spectrum,13C NMR spectrum, FT-IR spectrum, and the compound
dictionary are active for correcting and maintenance of the data. Since
1997, SDBS has opened to the public with free of charge through TACC
(Tsukuba Advanced Computing Center) as RIO-DB (Research Information Data
Base). The total accumulated number of access almost reached 550 million at
the end of January, 2015. SDBS is a fact database that contains spectral
pattern and has been an important database that sends information from
Japan to all over the world. The numbers of the data present at the end of
May, 2015 were as follows.
these spectra were measured in our institute.
Since the activity
of SDBS started MS, 1H NMR, FT-IR and Laser Raman have been
constructed by direct transfer of the digital data from the spectrometers,
while 13C NMR has started to correct the digital data since
2001. Assignments for 1H and 13C NMR
spectra are attached to every spectrum as much as possible.
compounds compiled in SDBS are mainly commercial chemical reagents. Two
thirds of the whole compounds are the compounds with the number of carbon
atoms between 6 and 16. Many of these compounds were gifts from Tokyo Kasei
Kogyo. Co., Tokyo.
doing our best to construct high quality databases. However, we make no
warranties to that effect and shall not be liable for any damage that may
result from errors in the database.
find errors, please inform us. You can see the contact details in Contact
conditions of MS
was measured with a JEOL JMS-01SG and a JEOL JMS-700 by the electron impact
method where an electronic accelerating voltage of 70eV or 75 eV and an ion
accelerating voltage of 8-10 kV. The direct or reservoir inlet systems were
used. The dynamic range for the peak intensities was 3 digits, and the
accuracy of the mass number was 0.5. If the Sample Temperature was recorded
as “0˚C”, it means that the temperature could not be measured.
conditions of 1H NMR
NMR was measured with a JEOL FX-90Q (89.56 MHz), a JEOL GX-400 (399.65
MHz), or a JEOL AL-400 (399.65 MHz). The measuring conditions for the most
of the spectra were as follows: flip angle of 22.5-30.0 degrees, pulse
repetition time of 30 s. The long pulse repetition time and small flip
angle is used to ensure precise relative intensities. The measured
temperature is set at 30 degrees centigrade. Solvent,
reference, and impurity peaks were removed prior to open to the public
Digital resolutions for the most of the spectra were 0.0625 Hz, 0.125 Hz,
and 0.0625 Hz for the FX-90Q, GX-400, and AL-400, respectively. When peaks
exist outside the standard spectral width, a wider spectral width was
adopted. A sample condition was indicated in each data. The 1H
NMR chemical shifts were referred to TMS in organic solvents and TSP in D2O.
When the spectral assignment was difficult, additional measurements are
performed such as 1H-1H and/or 13C-1H
COSY, HMQC and HMBC, or by increasing the temperature or adding water.
Sometimes LAOCN calculations were also carried out to confirm spectral
assignments. When assignments had ambiguity, we indicated these with
spectra with whose spectral code begins with “HPM” were generated spectra at 300 MHz from chemical shifts and
and coupling constants for HPM-00 were extracted from spectra measured for
HSP; these for HPM-01 were obtained from our publication data; those for
HPM-02/03/04 were recorded from references.
conditions of 13C NMR
NMR was measured with a NEVA NV-14 (15.087 MHz), a JEOL FX-90Q (22.530
MHz), a Varian XL-100 (25.160 MHz), a Bruker AC-200 (50.323 MHz), a JEOL
FX-200 (50.183 MHz), a JEOL GX-400 (100.535 MHz) or a JEOL AL-400 (100.40
MHz). The measuring conditions for the most of the spectra were as follows:
a pulse flip angle of 22.5 - 45 degrees, a pulse repetition time of 4-7
seconds, and a resolution of 0.025-0.045 ppm. The measured temperature is
set at 30 degrees centigrade. The spectra
whose spectral codes started with “CDS” were reconstructed from peak positions, intensities, and line
widths by assuming all resonance peaks were Lorenz lines. Other spectra
were the original spectra whose solvent, reference, and impurity peaks were
removed prior to open to the public. A sample condition was indicated in
each data. The chemical shift was referred to a TMS for all solvents.
Although we acquired13C-1H COSY, HMQC, HMBC, GASPE,
DEPT, and 1H coupled spectra for making the assignments
unambiguous, when the assignments were not clear, symbols * and # are
attached to the assignments that indicated ambiguity in the assignments.
conditions of FT-IR
All the IR
spectra were measured in our institute using a Nicolet 170SX or a JASCO
FT/IR-410. The spectral resolution for the Nicolet 170SX was 0.25 cm-1,
and the spectral data were stored in the database at intervals of 0.5 cm-1 at
4000-2000 cm-1, and of 0.25 cm-1 at 2000-400 cm-1.
On the other hand, the spectral resolution and the interval were 0.5 cm-1 for
the JASCO FT/IR-410. Liquid samples were measured with liquid film method,
and solid samples were measured by using KBr disc
and Nujol paste methods.
conditions of Raman
Raman spectra were observed with a laser-Raman spectrometer in the region
of 4000-0 cm-1 with an excitation wavelength of 4800 nm.
The slit width was 100-200 micrometer. The states of the samples were
liquid, powder or grain. The activity had ended.
source, sample conditions, and measuring conditions of ESR spectra were
described to each data. The activities of ESR ended in 1987.