Function to add MS/MS spectra to Libraries in Explorer Mode


Currently, a very simple tool is available to add library spectra in SCIEX OS in Analytics. This tool allows the MS/MS spectrum shown by the software during qualitative or nontarget analysis to be added to the library. There are several major limtations of this tool- 1) This only allows .wiff or .wiff2 data to be screened using quantitative processing methods and added one at a time to the library. Many spectra can be accessed, archived, or created as .txt files. These files can be opened in Explorer, but there is no way to add them to the library from explorer. A tool to allow addition of library entries from Explorer would allow users to archive spectra using Explorers save as .txt tool. The tool would allow users to download spectra from online repositories and create a SCIEX library from open source tools.  2) Analytics performs automatic background subtraction on MS/MS spectra. In some cases, such as cases of closely eluting isomers, this causes a very poor MS/MS spectra to be shown in the window. A major problem occurs when the background subtraction range contains a similar peak (i.e. isomer or similar compound with similar fragments) because relevant peaks in the spectra are background subtracted away. Therefore, the data in the library does not match experimental data in cases where these closely eluting compounds are not present.  3) Analytics does not allow compounds to be appended to previous entries in the library. An error is given saying that the name is already taken. This greatly impairs building libraries because multiple CEs or Scan Modes sometimes need to be appended to the same entry. 
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    0 Comments Feb 19, 2019 54 Views Product: SCIEX OS Software