Search - Chemistry Data

Last Updated: Oct 10, 2015 04:45PM PDT

Summary: Use the Structure tab to select one or more search parameters to filter the information in a library or project. These parameters can include both structure and non-structure data.

Covered Topics

Clicking a link will scroll the page to the relevant section.

Search by Structure

  1. Click the structure box to open the Pipette Sketcher tool (or a third-party sketcher tool that is compatible with ScienceCloud, such as AccelrysDraw).

Pipette Sketcher when it first opens before structures are added:

scloud_pipette_sketcher.png

  1. Enter a structure by doing one of the following:
  • Drag and drop a previously created .mol file into Pipette Sketcher.
  • Draw a structure in the sketcher tool.

Pipette Sketcher after a .mol file is added: scloud_pipette_sketcher_caffeine.png

  1. Click Transfer to return the structure to the structure box in Structure tab.
  2. Select one of the following Search Types:
Search Type Description
None Even if a structure is displayed in the box, a search will not be performed on a structure if this option is selected.
Note: This is the default setting used when the structure box is blank.
Sub-structure Searches structures that match the substructure drawn in the box.
Note: This is the default setting when the box contains a structure.
Exact Match Performs a search for a structure that exactly matches the structure drawn in the box.
Similarity (%)

Bases the search on the physical resemblance to the substrate molecules in the structure box.

Tips:

  • Define the degree of similarity in the query to be an arbitrary integer value between 0 and 100. The higher the similarity value, the more similarity.
  • Do not use decimals in the value.

Selected structure to use in the search:

scloud_substructure_search_type.png

  1. Click Submit Search. The search results are displayed in the Results tab and should look something like this:

Results tab for a substructure search:

 scloud_substructure_search_results.png

Search Using an External List

A search can be performed on the following kinds of information:

  • Compound IDs
  • Batch numbers
  • External IDs
  • Storage IDs
  • Shipping IDs

To perform a search using an external list:

  1. Create and save a list of valid identifiers in a text file.
  2. Select an External List type from the dropdown, based on the ones described above (Compound ID, Batch Number, etc.).
  3. Click Browse and select the text file to upload and use with the search.

Setting up a search using an external list:
 scloud_external_id_search.png

Tip: Only one type of identifier can be used in a single list. For example, do not combine Compound IDs and External IDs in the same file.

Search Using Non-Structure Parameters

  • Fill in the appropriate fields (described in the table below) with criteria based on the desired outcome of the search.

Non-Structure Search Fields

Field Example Notes
Container ID/Well

001MPE001APL_002
11048%

B%
A01

Storage

A wildcard (%) can be used when searching a container or well.

Options:

  • Storage
  • Ship
  • None (default)
Location Lab 400 Sample location. A wildcard (%) can be used with this option.
Ship To

John Smith
John %

Name of the chemist the batch was shipped to (must be a valid ScienceCloud user).
Shipping Date

< 01-JUN-2003

between
01-JUN-2013 (Start Date)
30-JUN-2013 (End Date)

Use the calendar feature to automatically select a date. Or manually enter a date in the format DD-MMM-YYYY.

Use the between option to indicate a date range (select a Start Date and End Date with this option).

Registration Date
Compound ID

SCYX0000502266
%5022%
SCYX000050%

A wildcard (%) can be used when searching for a list of Compound IDs, Batch Numbers, and External IDs matching a certain prefix, middle, or suffix value.
Batch Number

001MPE001CA6B6
%MPE%
001MPE001C%

External ID

B-0253
B-%

Compound Names Pentamidine
Chemist/Supplier

John Smith
John%

Name of chemist who provided the compound batch.
Batch Comment %SALT% Use the wildcard (%) to return results with a partial match.
Molecular Weight < 350

Operators:

< less than
<= less than or equal to
> greater than
>= greater than or equal to
= equal to
between Use between to indicate a range of values. Select a lower value and an upper value with this operator.

Quantity options:

  • Current
  • Initial
  • Shipped

Quantity Unit options (unit for describing search quantity):

  • Mg
  • uL
  • ug
  • umol
Purity between 80 – 90 (inclusive)
Quantity

Current
>= 5
mg

Example search using non-structure search parameters:

scloud_nonstructure_search_parameters.png

Related
Basic Searching:

Searching (Basic Techniques)  |  Searching (Projects and Libraries)  |  Searching (Biological Data)

Querying:

Searching (Advanced Query Techniques)  |  Searching (Query Management)

Search Results:

Search Results (Navigating)  |  Search Results (Viewing Compound Details)  |  Search Results (Exporting)


http://assets2.desk.com/
false
desk
Loading
seconds ago
a minute ago
minutes ago
an hour ago
hours ago
a day ago
days ago
about
false
Invalid characters found
/customer/en/portal/articles/autocomplete