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PREMIER Biosoft

PREMIER Biosoft. Accelerating Research in Life Sciences. A High Throughput Lipid Characterization Tool using HDMS E Data. Major Features. Database containing 40,298 lipid structures and 15,09,305 structure-specific in-silico MS/MS characteristic ions.

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PREMIER Biosoft

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  1. PREMIERBiosoft Accelerating Research in Life Sciences

  2. A High Throughput Lipid Characterization Tool using HDMSE 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 HDMSE workflows. Data processing – peak detection, peak picking – for LC-, SFC- HDMSE workflows.

  4. Major Features • Visualize raw data, and processed data – TIC, spectra, XIC of detected compound in retention time scale, XIC of compound in Drift Time scale, XICs overlay of precursor ion m/z, and its fragment ions in Drift Time scale. • High throughput lipid structural identification using exact mass, and product ions from HDMSE 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. Select file type 1. File > Open > Peaklist Data > Waters Data File > Waters (DIA) > HDMSE (.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. Search Results/ Mass Annotation & Lipid information are not applicable for DIA data 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 Spectrum View

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

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

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

  17. Chromatogram and Mass Spectrum Zoom Options Pinned Spectrum View

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

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

  20. 2. Select Profiles 3. Select Template (HDMSe) 4. Select Settings Peak Detection and Picking 1. Analyze > DIA Peak Detection > RT + DT

  21. Peak Detection and Picking 1. RT Peaks

  22. Peak Detection and Picking 2. Precursor Ions

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

  24. 5. Select OK Peak Detection and Picking

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

  29. High Throughput Lipid Search 5. Click OK

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

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

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

  33. Check HTP Status and Load Results Load HTP Results

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

  35. Lipid MAPS TG standard mix I (D5 labeled) *Not specified in the sample mixture but may be present as a contamination. **Isobaric species.

  36. Mass Spectrum Annotation Sorting by m/z value

  37. Mass Spectrum Annotation

  38. Mass Spectrum Annotation

  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

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