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Search by polymer |
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For "Search by polymer", set the conditions concerning the type,
name, class and chemical formula (CU) of target polymer.
It is much the same as "Polymer Search" in basic PoLyInfo.
- Polymer Type
Select the "Polymer Type" defined by PoLyInfo.
Select "not specified" when you do not specify the Polymer Type.
The Polymer Type that can be selected are "not specified", "Homopolymer"
and "Copolymer".
- Polymer Name
Specify the name or ID of target polymer.
Names such as structure based name, source based name, trivial name and
abbreviation are available.
See here about the definition of polymer names for search.
 partial match All the names that containing the inputted character string
partially are searched
(ex.) Polye -----> polyethylene, polyethersulfone,
etc
 complete match Only the names quite the same spelling as the character string
inputted are searched
(ex.) Polyethylene -----> polyethylene, not
match polyethylen.
- Polymer Class
Select the "Polymer Class" defined by PoLyInfo from the menu.
Select "not specified " when you do not specify the "Polymer
Class".
- Chemical Formula (CU)
Polymers can be searched by specifying Chemical Formula of Constitutional
Unit (CU).
Select the elements from the menu and input their numbers in the textboxes.
The elements can be selected up to six kinds in the maximum.
- It is also possible to specify the number of elements like
"3-5" (three to five), "3-" (equal to or more than three) and "-5" (equal to or less than five) within the range.
- If you want to exclude some element, select the element from the menu and
give the number as "0".
- When Polymer Type is "not specified" or "Copolymer",
the component of copolymer becomes a searched object, too.
- Searching by the check of "search polymers consisting of selected
atoms only" becomes a complete match search.
Searching starts when the conditions are set and "Search" button is clicked.
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Search by structure |
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For "Search by structure", select the kinds and numbers of parts (basic elements) included in target polymer.
It is much the same as "Polymer Structure Search (by Elements)"
in PoLyInfo.
Two methods are available. One is "Template Search" which is
a method of selecting of the necessary partial structures (basic elements)
from the template and inputting the numbers of basic elements.
Another method is "Statement Search", making a conditional expression
by a regulated format using basic element ID's.
- Search option
Two search options can be selected. Select the radiobutton clicking. Item 2) is a default.
- 1) Search polymers consisting of selected elements only.
2) Search polymers containing selected elements.
- Template Search
Search by specifying the kinds and numbers of the necessary partial structures
(basic elements) included in target polymer from the template of the basic
elements.
When two or more basic elements are specified, it is sure to become "Logical
product (and)" search.
The number of basic element can be specified as follows.
- Number specification without excess and deficiency.
Plural basic elements can be specified (ex. 1,3,4,5). If plural numbers
are specified, "Logical add (or)" search is performed.
- Range specification (1)
"3-5" (three to five)
- Range specification (2)
">=3" (equal to or more than three), ">3" (larger than three), "<=3" (equal to or less than three), "<3" (less than three)
- Zero specification
If you want to exclude some basic element, select the basic element from
the template and give the number as "0".
- Even/Odd specification
Even number and odd number specification are available.
"even" even number, "odd" odd number
- Specification of main chain and side chain
Whether a certain basic element is included in the main chain or in the side chain can be specified. The delimitation by the semicolon is put after the number, and m (main chain) and s (side chain) are described.
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ex.1) 2;m |
Containing two specified basic elements in the main chain. |
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ex.2) >=3;s |
Containing more than three specified basic elements in the side chain. |
- Statement Search
Make the conditional expression according to the following formula by inputting
the kinds and numbers of basic elements included in target polymer to the
textbox. In this method of search, not only "Logical product (and)"
search but also "Logical add (or)" search are possible.
- Formula of conditional expression
Make the conditional expression by the following format using basic element
ID.
Formula : Basic element ID [Number of basic element]
Basic element ID is displayed in the upper left corner of the template.
A specification method of the number of element is exampled as follows.
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ex.1) E708[1;m] |
Containing one benzene ring (E708) in the main chain. |
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ex.2) E708[>=4;s] |
Containing more than four benzene rings (E708) in the side chain. |
- Example of the search that uses "and" and "or"
In Statement Search, not only "Logical product (and)" search
but also "Logical add (or)" search are possible. A more complex
conditional expression can be described using "and" and "or" for
the above-mentioned format of conditional expression.
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ex.1) |
E708[1-3;m] and E129[even;s]
Containing one or three benzene rings (E708) in the main chain,
and containing even number of methylenes (E129) in the side chain. |
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ex.2) |
E708[2;m] or (E129[1;m] and E207[>=2;s])
"Containing two benzene rings (E708) in the main chain",
or "containing one methylene (E129) and more than two carbonyls (E207)
in the side chain". |
- Searching starts when the conditions are set and "Search" button is clicked.
If "Check" button is clicked, displayed basic elements included
in the conditional expression that you input.
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Search by chemical shift |
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"Search by chemical shift" is a search method using chemical
shift value of assigned peaks.
Select an nuclide from the menu and specify the chemical shift value (range)
by text input. |
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NMR list |
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"NMR list" having a look displays polymer name, nuclide, chemical
structure and polymer ID (PID).
When the polymer name is clicked, it moves to CU information of PoLyInfo.
The NMR data can be seen by clicking the nuclide. |
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| Information display |
There are two displays, that is, Polymer list and Detailed information
display.
First, the summary of search results is displayed as Polymer list.
If you click an observed nuclide that you want, you jump to detailed information
display of the sample. |
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Polymer list display |
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Polymer list is displayed as the result of search. The following information
is shown in Polymer List.
- Number of matched polymers and number of samples
- Name of polymers
- Polymer ID (PID) and CU formura
- Observed nuclide
- Figure of polymer structure
If you click an nuclide, you jump to Detailed Information Display of the
sample.
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Detailed information display |
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In Detailed information display, displayed the information of each sample
including the spectrum chart. The following items are displayed.
- Title: Displayed observed nuclide, observed frequency, name of polymer and polymer
ID.
- Sample name: Name given to each sample.
- Measurement condition: The following items are displayed.
Solvent, Concentration, Temperature, Standard material, Pulse interval,
Scan number
- Spectrum chart: The following functions are available.
- If you click a part of spectrum chart, displayed the chemical shift of the point.
- The scale can be changed in X-axis and Y-axis directions.
"×2" (twofold magnification)
"/2" (1/2 reduction)
"+20%" (20% magnification)
"-20%" (20% reduction)
- Peak assignment: The information of peak assignment is displayed using a figure of polymer
structure and a table. In the table, shown assigned chemical shifts of
peaks and atomic No. on the figure of polymer structure.
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