Spectrus: Compare Spectra Using the Similarity Search in the Database

Description

Solution

Database Access: Target spectral databases must be mounted or accessible.

Perform similarity search by following the next steps:

Specify Target Databases

Open data in Spectrus Processor.

1. Locate the binoculars icon on the main toolbar.

2. Click the black triangle (dropdown arrow) immediately next to the binoculars icon.

3. Select Specify Databases for Search... from the dropdown menu.

4. Check the box next to each database you want to include in your search and click OK.

Configure Search Options

1. Click the black triangle next to binoculars icon again.

2. Select Search Options...

3. Set your desired parameters:

   • Matching Algorithm / Metric: Select the similarity metric or scoring method (e.g., correlation, Euclidean distance, peak matching).

   • Thresholds & Hit Limits: Define minimum acceptable match score and the maximum number of results to display.

4. Click OK to save search preferences.

Run the Search

1. Ensure the active window contains the query spectrum you wish to analyse.

2. Click directly on the binoculars icon to execute the search across all selected databases.

Review and Interpret Similarity Scores

1. The Search Results window will display the candidate spectra matching your criteria, ranked in descending order of similarity.

2. Review the Similarity / Match Score column:

   • Higher values indicate closer spectral overlap and characteristic peak alignment.

   • Compare the visual overlay between the query spectrum and candidate database spectra to confirm structural or chemical correspondence.

Important Note on In-House Data
Any in-house generated spectra intended for comparison must first be uploaded to a database. These databases are required by the search engine to determine the degree of similarity and calculate match scores between spectra.