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Accelerate life sciences research with this tool for lipid identification using HDMSE data. Visualize, process, and annotate MS/MS spectra effortlessly. Easily analyze and identify lipid structures with database support. Import data, detect peaks, and search lipids efficiently.
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PREMIERBiosoft Accelerating Research in Life Sciences
A High Throughput Lipid Characterization Tool using HDMSE Data
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.
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.
Create a New Project 1. File > New > Project
Create a New Project 2. Enter a project name 3. Click Create
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)
Use the Shortcut to Import Waters Native File as Shown Below 1. Select Waters native file shortcut icon
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
Specify Range 1. Select Profile Data 2. Press OK
The Selected Files/Scans can be Viewed from the Project Management Panel Along with Chromatogram and Mass Spectrum Loaded Data
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
Chromatogram and Mass Spectrum Zoom Options 1. Pinned Chromatogram view
3. Click OK Chromatogram and Mass Spectrum Zoom Options 2. Select settings for zooming
Chromatogram and Mass Spectrum Zoom Options Selecting Chromatogram area for zoom
Chromatogram and Mass Spectrum Zoom Options Pinned Spectrum View
3. Click OK Chromatogram and Mass Spectrum Zoom Options 2. Select settings for zooming
Chromatogram and Mass Spectrum Zoom Options Selecting Spectrum area for zoom
2. Select Profiles 3. Select Template (HDMSe) 4. Select Settings Peak Detection and Picking 1. Analyze > DIA Peak Detection > RT + DT
Peak Detection and Picking 1. RT Peaks
Peak Detection and Picking 2. Precursor Ions
4. Press OK Peak Detection and Picking 3. Product Ions
5. Select OK Peak Detection and Picking
CID's are Detected and Displayed under LC-MS and MS/MS Data Node
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
1. Select profiles 2. Specify Search Parameters 5. Click Search 3. Specify Filter Lipids Specify HTP Search Parameters 4. Click OK
High Throughput Lipid Search 5. Click OK
Check HTP Status and Load Results Click this button to check HTP search status
Check HTP Status and Load Results HTP search status-Completed
Check HTP Status and Load Results Load HTP Results
Search results are displayed as shown below Search Results are displayed here
Lipid MAPS TG standard mix I (D5 labeled) *Not specified in the sample mixture but may be present as a contamination. **Isobaric species.
Mass Spectrum Annotation Sorting by m/z value
