View, smooth, compare, and cluster similar spectra (Raman, FTIR, XRD) acquired through Symyx Lab Execution and Analysis (LEA) software to rapidly identify novel versus known spectral data. Annotate and store findings for others to view.

Spectra Studio leverages automated spectra clustering algorithms along with built-in visualization and manual manipulation tools. Rapidly determine a sample identity or novelty using known references and then store the identity in the LEA database.

Automated Clustering

• Load spectra spanning multiple experiments and multiple libraries from the database and sort into clusters
• Sort using algorithms based on comparing raw data, peak centers, peak overlaps, and first derivatives
• Use control sample spectra to support clustering and assigning of tested samples
• Enable multiple spectra preprocessing options; smoothing data, restricting the sort to specific regions of interest, and establishing criteria for identifying questionable or invalid spectra

Visualization

• Analyze spectra in multiple views, including: clustered bins, library-based layout, or as an overlay of the selected spectra
• View dendrograms depicting inter-group separation based on correlation coefficients

Manual Manipulation and Grouping

• Refine existing groups and merge members of a group with a rapid "slide show" inspection
• Assign and save the definition and membership of groups to the LEA Database for automatic or manual retrieval at a later date