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How to use SDBSWeb


Introduction

SDBSWeb consists of a home page, a search page, a list of search results page and compound and spectral information pages. Although SDBS is a completely free access site, we ask users to agree the disclaimer each time when you use SDBSWeb.

When you click “I agree the disclaimer and use SDBS.” button at the bottom of the home page, you will move on to the search page which is an entrance of a wonderful world of spectral database!


Search page

Search is begun by clicking the “Search” button after inputting search items. A click of the "Clear" button delete all input values.

SDBSWeb accepts both capital and small letters as the same characters. Users can choose the number of hit results display at a page by setting the pull down menu at the right side of the “Clear” button. The hit results are displayed by ascending order of SDBS number.

If you prefer search results with chemical structures, switch on the checkbox "Result Display type: with Structures" on the bottom of Search page.

We do not have chemical structure search. But we have an website "SDBS Structures Web" of chemical structures indexed in the order of substructure relation, where you might be able to find compounds and jump back to SDBS with no search.


Wild card character

When searching a file and a folder, a wild card character is a character to replace one or more actual unknown characters. In the search of SDBSWeb, the wild card character can be used for the search in a compound name, a CAS registry number, and a SDBS number. A percent character “%” and an asterisk character “*” are the wild card characters in SDBSWeb search.


Search items

Users can search a compound name, a molecular formula, a molecular weight, the number of elements, a CAS registry number, a SDBS number, existence of spectra, NMR shifts and MS peak positions. When either the CAS or the SDBS was submitted, the search engine searches these values exclusively. Other search items are connected by “And” logic.


Compound name

The SDBS compound dictionary compiles compound names, which included IUPAC, CAS and other names; users can search such names. Use of a wild card character is possible.

Be aware that the search in SDBS is a complete match beside the wild card characters. The character sets of “benzene” and “benzene ” are considered the different character sets.

* An example of a compound name search with a wild card character:

Search submission

Hit results

%benzene

benzene, nitrobenzene, o-dichlorobenzene, etc.

m%benzene

m-dinitrobenzene, methoxybenzene, m-dichlorobenzene, etc.

%ethyl%phthalate

dimethyl phthalate, diethyl phthalate, dimethyl terephthalate, diethyl terephthalate, etc.

% ethyl%phthalate

hoxycarbonylmethyl ethyl phthalate

Note a space in front of “ethyl”.


Molecular formula

An order of atoms in the molecular formula was as follows; carbon “C”, hydrogen “H” and other elements followed by alphabetical order of their atomic symbols.

Use of a wild card character was possible.

* An example of a molecular formula search with a wild card character:

Search submission

Hit results

C4H10%S

Compounds of C4H10S, C4H10N2O4S, C4H10NO3PS, etc.

C5H2%

Compounds of C5H2Cl2N4, C5H2N4, etc.

C6H1%NO2%

Compounds of C6H11NO2, C6H13NO2, C6H13NO2S, etc.


The number atoms

The number of following elements can be searched by their range, carbon “C”, hydrogen “H”, nitrogen “N”, oxygen “O”, fluorine “F”, chlorine “Cl”, bromine “Br”, iodine “I”, sulfur “S”, phosphorus “P”, and silicon “Si”. There are two input columns for each element; the search engine searches molecules that have the number of each element between the numbers in a minimum (left side) column and a maximum (right side) column. When only the left column is submitted, the search is to find the number and above; while the right column is only filled, the search is to find the number and below.


Molecular weight

Two input boxes for minimum (left side) and maximum (right side) values are offered. When only the left column is filled, the search is to find the number and above; while the right column is only given, the search is to find the number and below.


CAS registration number

Use of a wild card character is possible. If this column is filled, the search engine searched this value exclusively.


SDBS number

SDBS number is the key for this database. Use of a wild card sign is possible.


Spectra

When a check box for each spectrum is checked, entries of compounds that have the selected spectrum are searched. There are six options of MS, 13C NMR, 1H NMR, IR, Raman and ESR.


IR peaks

Enter ranges of peaks to be searched. A peak range can be set by one of the following three options: (1) enter two numbers connected by a hyphen (example: 1650-1750), (2) enter a single number with the allowance (example: entering 1700 and 50 in "IR Peaks" and "Allowance" boxes gives a peak range of 1650-1750 or 1700±50.), and (3) a single number with a hyphen on one side (example: 3000- ).

Multiple ranges can be combined and treated as "AND" searches. The ranges are separated by using a comma "," or a space " ". The initial value of the allowance is set 10 cm-1.

Your hit list will include compounds containing the peaks whose transmittance is below the threshold of the transmittance. The initial threshold is set 80% but can be changed.

For effective searches, it is recommended to set the transmittance threshold to lower values (for example 40%) and to search peaks characteristic of functional groups such as carbonyl C=O bond.

*Examples of IR peak search:

Search submission

Hit results

Wave number cm-1

Allowance

Transmittance


1650.5-1750

10

40

Compounds with IR spectra having peaks between 1650.5 and 1750 cm-1 with transmittance lower than 40%. "Allowance" is ignored.

1700

50

40

Compounds with IR spectra having peaks between 1650 and 1750 cm-1 or 1700 with transmittance lower than 40%.

3000-

10

40

Compounds with IR spectra having peaks between 3000 and 4000 cm-1 with transmittance lower than 40%. "Allowance" is ignored.

1650 3000-

10

40

Compounds with IR spectra having peaks in two peak ranges, i.e. 1640-1660 cm-1 and 3000-4000, with transmittance lower than 40%.


13C NMR shift

Chemical shift values of 13C NMR in ppm unit can be searched. In order to search two or more shift values, each shift value must be divided by a comma “,”. Do not submit a list of shifts with space after the commas.

* Example of shift search

Search submission

Hit results

151.2,14.7

Compounds with 13C NMR spectra that have shifts of both 151.2 ppm and 14.7 ppm

151.2,14.7,10.2

Compounds with 13C NMR spectra that have shifts of 151.2 ppm, 14.7 ppm, and 10.2 ppm.

151.2, 14.7,10.2

Compounds with 13C NMR spectra that have shifts of both 151.2 ppm and 10.2 ppm. Note a space in front of “14.7” makes the search engine to ignore the value.


The allowance of shift values in search results is initially set to 2 ppm, which can be changed by replacing the number in the corresponding column.

Users can also specify the region where no shifts are found. Two numbers separated with a space will specify the range of the no shifts region. If such pair is connected with comma, users can submit several different areas that contained no shifts.

* Example of a 13C NMR no peak range

Search submission

Hit results

151 155

Compounds with 13C NMR spectra that had no shifts between 151 ppm and 155 ppm.

151 155,118.6,14.7 8

Compounds with 13C NMR spectra that had no shifts either between 151 ppm and 155 ppm, or between 14.7ppm and 8 ppm, or shift at 118.6 ppm.


1H NMR shift

Chemical shift values of 1H NMR in ppm unit can be searched. In order to search two or more shift values, each shift value is divided comma “,”. Do not submit a list of shifts with space after the commas.

* Example of shift search

Search submission

Hit results

7.27,3.6

Compounds with 1H NMR spectra that have shifts of both 7.27 ppm and 3.6 ppm.

7.27,3.6,1.12

Compounds with 1H NMR spectra that have shifts of 7.27 ppm, 3.6 ppm, and 1.12 ppm.

7.27,3.6, 1.12

Compounds with 1H NMR spectra that have shifts of 7.27 ppm and 3.6 ppm. Note a space in front of “1.12” makes the search engine to ignore the value.


The allowance of shift values in search results is initially set to 0.2 ppm, which is changeable if the users change the number in the corresponding column.

Users can also specify the region where no shifts are found. Two numbers separated with a space specify the range of the no shifts region. If such pair is connected with comma, users can submit several different areas that contained no shifts.

* Example of a 1H NMR no peak range:

Search submission

Hit results

16 7

Compounds with 1H NMR spectra that had no shifts between 16 ppm and 7 ppm.

16 7,5.5 4,0.5 3

Compounds with 1H NMR spectra that had shifts neither between 16 ppm and 7 ppm, between 5.5 ppm and 4 ppm, nor between 0.5 ppm and 3 ppm.


MS peak & intensity

MS peaks and their intensities can be searched. Each pair of peak and its intensity is separated by a space with this order. When multiple pair of peaks and intensities is submitted, a comma “,” separated each pair. Intensity is added tolerance level of 50 % for the search. When users eager to search only the peak positions, peak positions separated by commas but without a space between the commas and the input values would give the peak position search.


In order to make the search effective, we recommend that you refer to characteristic peaks.


URLs for Bookmark

For bookmarking each compound, you can use the "URL for this compound" on the left-down frame. The structure of the URL is simple. For example, the case of Toluene (sdbsno=97) is this URL

http://sdbs.db.aist.go.jp/sdbs/cgi-bin/direct_frame_disp.cgi?sdbsno=97.

Remind that you might be asked to agree Disclaimer at least once for every visit.

We do not have open URL for spectra.





(c) National Institute of Advanced Industrial Science and Technology (AIST)