i have done lcms of plant extract and analysed the data to generate a list of metabolites that are now needed to be categorized in categories such as anti diabetic, anti cancerous anti microbial and various others. can you please suggest a workflow other than manual literature search as the data is quite heavy to be processed manually.
Good morning,
Depending of your identified metabolites, you will certainly have a complex mixture of pharmacological activies for each products. If they are well-known, with some databases (Scifinder, Pubchem) you could sometimes obtain a brief overview of the recognized activity of the molecules. Unfortunately, if you want to be exhaustive, the best way remains manual litterature research, i think
Mr./Miss./Mrs. Garg
How you categorized a molecule, when you cannot assign it unambiguously by means of currently employed methods for mass spectrometric (MS) metabolomics? Or, there is a probabilistic categorization ; something such as ''Science of beliefs?'' In general, the notion of ''Metabolomics'' is a quantitative analysis.
Currently, there is only one known mass spectrometric approach to quantify and determine 3D structurally analytes (or metabolites;) and this is our own-authored (to me and my co-author's theory according to the authorship shown, below) stochastic dynamic method and model equations for absolute quantification of mass spectrometric variables.
Please, consider references [1,2].
Therein, our method is applied to quantify analytes in mixture at pg.(mL)-1 concentration levels, yielding to chemometric linear coefficients of correlation between measurable variables and analyte concentration within values /r/ = 0.99997-1.
[1] Stochastic Dynamic Mass Spectrometric Approach to Quantify Reserpine in Solution; Bojidarka Ivanova, Michael Spiteller Analytical Chemistry Letters, 10 (2020) 703-721; Received 13 Oct 2020, Accepted 16 Dec 2020, Published online: 28 Jan 2021 Download citation https://doi.org/10.1080/22297928.2020.1865834
[2] Steroids, 164 (2020) 108750 Stochastic dynamic mass spectrometric quantification of steroids in mixture — Part II; Bojidarka Ivanova, Michael Spiteller
Its application to determine analytes 3D structurally and absolutely, has been presented in review-article [3].
[3] Bojidarka Ivanova und Michael Spiteller A stochastic dynamic mass spectrometric diffusion method and its application to 3D structural analysis of the analytes; Reviews in Analytical Chemistry, 38 (2019) 20190003; DOI: https://doi.org/10.1515/revac-2019-0003
In order to understand the notion of ''exact'' in context a MS based quantification, please, consider, as well as the content of the following discussion:
[https://www.researchgate.net/post/How_to_develop_HPLC_method_for_D-Fructose]
Also check https://link.springer.com/article/10.1007/s00216-019-01615-6
You can use networking pharmacology.
Please follow this paper:
https://www.sciencedirect.com/science/article/pii/S1878535220303348?fbclid=IwAR2vUcWbQ52YmqJsOQ73F7vSTTS6j-ocZbRbxzL33DUMuScOIb3hb89ic3U#f0010
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