I have done LC-MS analysis of crude plant samples. Now I need to identify compounds from the LC-MS chromatogram. Need your help to identify compounds.
Mr. Rafiq,
The commercial software uses deterministic methods for quantitative analysis and does not provide accurate analytical information. The MS phenomena are stochatic (dynamic) ones.
Please, consider the content of the following discussion. Also, when the publication cited, therein [1] (below), appears, please concentrate on its content. There are given detail on a tabulated form. Furthermore, the experimental data-set is also available online free of charge, so that, you shall be able to evaluate, exactly, the problem of the commercial software for MS data-processing.
[https://www.researchgate.net/post/How_can_we_fix_the_concentration_of_internal_standard_in_LCMS_analysis]
[1] B. Ivanova, M. Spiteller, Stochastic dynamic electrospray ionization mass spectrometric quantitative analysis of metronidazole in human urine, (2022) submitted.
In this context, there is better to use, for example, MMass software [http://www.mmass.org/] with suitable statistic software, for instance, Origin [https://www.originlab.com/index.aspx?go=Products/Origin/Statistics].
The quantification sould be carried out within the framework of our own authored (to me and my co-author innovation according to the shown references, herein) innovative stochastic dynamic formula which only quantify exactly MS measurabvle variables from the available quantitative MS methods.
Please, consider detail on references [2,3], as well.
[2] Analytical Chemistry Letters, 10 (2020) 703-721; Stochastic Dynamic Mass Spectrometric Approach to Quantify Reserpine in Solution; Bojidarka Ivanova, Michael Spiteller.
[3] Steroids, 164 (2020) 108750 Stochastic dynamic mass spectrometric quantification of steroids in mixture — Part II; Bojidarka Ivanova, Michael Spiteller.
Don't go for data base software, that will give you false data.
If you have MS-MS data you can proposed structure. if you have idea about basic skeleton we can predict structure, but isolation of compound is final best way to confirm molecule.
Regards
Sunil
Dear Shah Rafiq,
to answer this question better, more information is needed:
Which chromatography system incl. column was used, which type of mass spectrometer (Single Quad, TripleQuad, Ion Trap, Orbitrap, Q-ToF).
Especially with mass spectrometers, the different resolving power and the resulting accurate mass result in different approaches.
It is therefore helpful to make this information available to the community, then practical solutions will surely be found for you.
kind regards
Joachim Horst
You do not need software or have a "software" solution for your request of: "Now I need to identify compounds from the LC-MS chromatogram". The web will not provide you with answers. Samples and standards need to be run at the same time using an optimized instrumental method first...
LC-MS chromatograms alone are not reliable or useful to answer such questions posed or suggest next steps. The full method details, sample details, plus additional orthogonal data from other detectors would be needed for evaluation first, then the running of actual standards to make any qualitative ID's might be possible. This can not be done from the chromatograms. MS detection does not "detect" all compounds present and erroneous data can easily be generated when condition are not optimized and/or methods do not follow good chromatography practices (MS is NOT a universal detector and is completely dependent on the actual method used and the training of the instrument operator who developed it).
Please seek out some professional, local help with your project. A proper method of analysis can then be developed, optimized, data collected, standards run, data analyzed and conclusions reached.
Hi Shah Rafiq,
I can help you with that. Let me know if you are interested.
Cheers,
Federico
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