Solvent option is introduced
User can select the system default solvent (all) to the query, namely all combine to a search in the library, can also choose to find the solvent used for himself.All solvents for queries, faster than the query with a certain specific solvent to slow.
Early a few literature did not give a test of 13 c - NMR solvent, so there are a small number of compounds in libraries of 13 c - NMR without solvent.
We have to improve the query algorithm, if choose all solvent to query, also can complete within a few seconds a precise inquiry.
Suggest the user in selecting solvent, adopting the system default values.
Similarity is introduced
Refers to the similarity of 13 c - NMR data repository compounds with you enter compounds 13 c - NMR data similarity degree.13 c - NMR data, the greater the similarity shows that the structure of the two compounds might be the more similar.
Fuzzy query and exact query, the similarity of the system default value is 50%.Along with the rising of the similarity, you can find out the number of compounds will be less and less.When the number of compounds to more than 20, the system only listed before 20 highest similarity of compounds.
At present, a few seconds to complete a fuzzy query.
Suggest the user to choose when choosing similarity, USES the system default.
Matching tolerance is introduced
Matching tolerance refers to judge whether the two data is similar, the maximum allowable deviation.For example, when the set tolerance to 1, you have 24.3 input data, the system will think that all values within the scope of 23.3 to 25.3 in the library, and the input values are similar.
At present, the precise query system default value is 0.5, depth of fuzzy query, query and other query system default value is 1.
More matching tolerance values, the query to the number of compounds will increase accordingly.Check if the user under the system default is less than satisfactory results, depth of fuzzy query, query, groups can be query matching tolerance values, such as increased to 2 or 3.
The number of carbon atoms which are carbon atoms series query
In the depth of query, the user needs to set the number of carbon atoms.For example, users want to look for in the 17 carbon compounds and input a 17 in the corresponding data frame.If not find satisfactory structure, can according to need, changes value to find again, until find out the similarity is higher, the structure is more similar compounds.
Precise query introduce
Applicable to find existing compounds in library, as the growing number of nmrdata repository compounds, nmrdata will gradually become you to judge whether the important reference for the new compounds.
Using precise query, only according to the requirements from small to large order of 13 c - NMR numerical input, data between commas in English.
If there is no check to the result, also can match the tolerance value is set to 1.
Fuzzy query introduce
Function: to find compounds with similar skeleton.
Fuzzy query more precise query options, a similarity system default value is 50%, the user can set the value, but not less than 50%.If the number of compounds detected more than 20, the system will only list 20 compounds, at this time, please increase the value of the similarity to the query, or may be some compounds with higher similarity will leak check.
In fuzzy query, with tolerance of the default value is 1, the user can set the value, but not recommended more than 3.
The depth of the query is introduced
Function: locate skeleton with similar compounds.
Depth of fuzzy query and query to find compounds with similar skeleton.In the design of the fuzzy query, in order to improve the query speed, we have done some of the data selection, may be partially has the similar structure of compound was eliminated.Query, therefore we design the depth of fuzzy query to supplement.If the user didn't find satisfaction in fuzzy query structure, please use the depth of the query.
Query interface depth is more than the fuzzy query the input box of a carbon atom number, the query please enter compound want to check on the number of carbon atoms.
System default matching tolerance is 1, the similarity is 50%.If you don't have to check the satisfactory structure, please change the number of carbon atoms, increase the matching tolerance value (greater than 3) is not recommended
Group query introduce
Function: For a small amount of carbon spectrum data query, get the corresponding groups or structure.For example, users in the carbon spectrum was found in a 226 values, by typing the value, can get 226 compounds were included in the chemical shift.
User at a time can enter at most 6 carbon spectrum number, if not find satisfactory structure, please increase the matching tolerance values
Imprecise library query is introduced
Imprecise library: the main compounds containing some long chain CH2 groups, and literature is not the long chain of CH2 group 13 c - NMR value to make accurate, but to give a range of values.The interface is as follows:
Its means of query and exact query are similar, users only need to identify and distinguish themselves in the 13 c - NMR value, the input data in small to large order box, as the chart, click the query
Solvent query: the user can choose system default, can also be used in the drop-down box to choose solvents.
Matching tolerance: precise query system default value is 1, the user can also be set.
Personal VIP charge standard is introduced