jmccord314

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  • in reply to: Search ChemSpider node in Compound Discovere #2565
    jmccord314
    Member

    I don’t know of a quick way, but you can use the Advanced Search in ChemSpider (https://www.chemspider.com/FullSearch.aspx) and set the data source to whichever list you want to return the complete list of analytes in that list.

    jmccord314
    Member

    High Jargon Answer: You can directly access the spectra from the SQLite database and parse the spectra binary streams to produce a text output in whatever format you need.

    Low Jargon Answer: Your results file has the spectra stored in a compressed format and Thermo doesn’t have a way to export them. As boettger mentioned, I have a script that pulls out spectra from an mzVault file, but the same method should work to pull them out of a CD results file. I would just need a test file to work with and some spare time to modify the script. If you send me an email or share a test file I can try to scrape something together.

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