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Spectral Database for Organic Compounds SDBS
Introduction 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 146 million at the end of August 2006. 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 September 2004 were as follows.

Compounds: ca 32800 compounds updated
MS: ca 23500 spectra updated
1H NMR: ca 14300 spectra updated
13C NMR: ca 12500 spectra updated
FT-IR: ca 50500 spectra updated
Raman: ca 3500 spectra  
ESR: ca 2500 spectra  

Most of 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.

The 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.

We are 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. When you find errors, please inform us using a contact form that can be accessed from a contact button at the top of SDBS pages.

Details of each spectrum

Measuring conditions of MS

MS was measured with a JEOL JMS-01SG and a JEOL JMS-700 by the electron impact method where an electronic accelerating voltage of 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.

Measuring conditions of 1H NMR

1H 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 30s. The long pulse repetition time and small flip angle is used to ensure precise relative intensities. 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 asterisks.

The spectra with whose spectral code begins with “HPM” were generated spectra at 300 MHz from chemical shifts and coupling constants.

The shifts 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.

Measuring conditions of 13C NMR

13C 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 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 acquired 13C-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.

Measuring 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.

Measuring conditions of Raman

All the 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.

ESR

The data source, sample conditions, and measuring conditions of ESR spectra were described to each data. The activities of ESR ended in 1987