I read that you want to create a library of compounds you found.The simplest way is an excel workbook, but you'll probably outgrow that quickly.

The next step up would be a MicroSoft Access or FileMaker Pro database The MS data would be entered as numbers only (M+H or M-H, M+ Na) along with MS conditions (ionization type, positive or negative ionization, is the peak a fragment, or the [M±H]. Other spectroscopic data would be entered the same way (lamda max, for example, from a UV-vis). These databases will accept images so one can look at the MS data, spectra, etc) and compare to the current project. You should enter the family, genus, and species, chemical formula, calculated molecular weight, and molecular ion data (with conditions), as well as any spectra (UV-vis, MS, NMR) that you have as images. Anything that allows one to search on the instrument data itself would require a lot of programming. These were the things I stored when I maintained such a database. You should set up procedures for your lab for vetting data or changes.

If your are trying to look up your compound in databases, start looking up the plant family, genus, and species for compounds. Look in this thread for existing databases: https://www.researchgate.net/post/Natual_Product_Database

I read that you want to create a library of compounds you found.The simplest way is an excel workbook, but you'll probably outgrow that quickly.

The next step up would be a MicroSoft Access or FileMaker Pro database The MS data would be entered as numbers only (M+H or M-H, M+ Na) along with MS conditions (ionization type, positive or negative ionization, is the peak a fragment, or the [M±H]. Other spectroscopic data would be entered the same way (lamda max, for example, from a UV-vis). These databases will accept images so one can look at the MS data, spectra, etc) and compare to the current project. You should enter the family, genus, and species, chemical formula, calculated molecular weight, and molecular ion data (with conditions), as well as any spectra (UV-vis, MS, NMR) that you have as images. Anything that allows one to search on the instrument data itself would require a lot of programming. These were the things I stored when I maintained such a database. You should set up procedures for your lab for vetting data or changes.

If your are trying to look up your compound in databases, start looking up the plant family, genus, and species for compounds. Look in this thread for existing databases: https://www.researchgate.net/post/Natual_Product_Database

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