1. Accelerating Research in Life Sciences
PREMIER Biosoft
Accelerating Research in Life Sciences

2. A High Throughput Lipid Characterization Tool using SONAR Data

3. Major Features
Database containing 40,298 lipid structures and 15,09,305 structure-specific in-silico MS/MS characteristic ions.
Load raw data from native files (.raw) for Triple Quadrupole, and SONAR workflows.
Data processing – peak detection, peak picking – for LC-, SFC- SONAR workflows.

4. Major Features
Visualize raw data, and processed data – TIC, spectra, XIC of detected compound in retention time scale, XIC of compound in quadrupole positions (bin) scale, XICs overlay of precursor ion m/z, and its fragment ions in quadrupole positions (bin) scale.
High throughput lipid structural identification using exact mass, and product ions from SONAR workflows.
Automated annotation of MS/MS spectra with IDed lipids, and their fragments.

5. Create a New Project
1. File > New > Project

6. Create a New Project
2. Enter a project name
3. Click Create

7. Import Data from Native as well as Standard Data Files
2. Choose the type of file
1. File > Open > Peaklist Data > Waters Data File > Waters (DIA) > SONAR (.raw)

8. Use the Shortcut to Import Waters Native File as Shown Below
1. Select Waters native file shortcut icon

9. Use the Shortcut to Import Waters Native File as Shown Below
1. Select Waters native file shortcut icon
2. Select the file(s)
3. Click Open

10. Specify Range
1. Select Profile Data
2. Press OK

11. Retrieving Selected Scan Number Information

12. The Selected Files/Scans can be Viewed from the Project Management
Panel Along with Chromatogram and Mass Spectrum
Loaded Data

13. The Selected Files/Scans can be Viewed from the Project Management
Panel Along with Chromatogram and Mass Spectrum
Tabular View
Chromatogram view
Loaded data
selected
Select row
Search Results/ Mass Annotation
& Lipid information
are not applicable for DIA data
Spectrum View

14. Chromatogram and Mass Spectrum Zoom Options
1. Pinned Chromatogram view

15. Chromatogram and Mass Spectrum Zoom Options
2. Select settings for zooming
3. Click OK

16. Chromatogram and Mass Spectrum Zoom Options
Selecting Chromatogram area for zoom

17. Chromatogram and Mass Spectrum Zoom Options
Pinned Spectrum View

18. Chromatogram and Mass Spectrum Zoom Options
2. Select settings for zooming
3. Click OK

19. Chromatogram and Mass Spectrum Zoom Options
Selecting Spectrum area for zoom

20. Peak Detection and Picking
1. Analyze > DIA Peak Detection > RT + Quad m/z
2. Select Profiles
3. Select Template (UPLC SONAR Lipidomic)
4. Select Settings

21. Peak Detection and Picking
1. RT Peaks

22. Peak Detection and Picking
2. Precursor Ions

23. Peak Detection and Picking
3. Product Ions
4. Press OK

24. Peak Detection and Picking
5. Select OK

25. Peak Detection and Picking

26. CID's are Detected and Displayed under LC-MS and MS/MS Data Node

27. High Throughput Lipid Search
1. Go to Analyze > LC-MS Pre-processing > High Throughput Lipid Search
3. Select MS/MS Data option to perform HTP
search only for MS/MS data
2. Specify Range
4. Click OK

28. Specify HTP Search Parameters
1. Select profiles
2. Specify Search Parameters
5. Click Search
4. Click OK
3. Specify Filter Lipids

29. High Throughput Lipid Search
5. Click OK

30. Check HTP Status and Load Results

31. A high throughput search ID number is generated
HTP ID

32. Check HTP Status and Load Results
Click this button to check HTP search status

33. Check HTP Status and Load Results
HTP search status-Pending

34. Check HTP Status and Load Results
HTP search status-Completed

35. Check HTP Status and Load Results
Load HTP Results

36. Check HTP Status and Load Results

37. Search results are displayed as shown below
Search Results are displayed here

38. Mass Spectrum Annotation
Sorting by m/z value

39. Mass Spectrum Annotation

40. Mass Spectrum Annotation

41. Mass Spectrum Annotation

42. Mass Spectrum Annotation

43. Mass Spectrum Annotation

44. Mass Spectrum Annotation

45. Mass Spectrum Annotation

46. Mass Spectrum Annotation

47. Mass Spectrum Annotation

48. Mass Spectrum Annotation

49. Mass Spectrum Annotation

50. Mass Spectrum Annotation

51. Mass Spectrum Annotation

52. Generate High Throughput Report
2. Select Profiles
1. File > Generate High Throughput Report
3. Click OK
4. Specify MS/MS Search Parameters
5. Specify the sorting options for organizing results in report
6. Specify the lipid information to be exported in report
7. Select output file type
8. Click OK

53. Results Exported into MS Excel File