My lab developed a method for analysis in the LC-MS using the qualitative Agilent mass hunter software; however, we find it very hard to generate reports with it, especially when it comes to find concentrations of our analyte in the samples. I want to start using the quantitative software, but I do not know if there is a way to use the method already used for the quantitative software or if I would need to create one from zero.
Mr. da Silva,
We have developed more recently (me and my co-author shown in the publications below) own authored innovative stochastic dynamic mass spectrometric method for exact quantitative and 3D structural analyses of analytes. So far, only our approach yields to /r/=1.
Please, concentrate on works [1,2].
[1] Mass spectrometric stochastic dynamic 3D structural analysis of mixture of steroids in solution – Experimental and theoretical study; Bojidarka Ivanova, Michael Spiteller, Steroids, 181, 2022, 109001
[2] Stochastic Dynamic Electrospray Ionization Mass Spectrometric Quantitative Analysis of Metronidazole in Human Urine; Bojidarka Ivanova, Michael Spiteller
Analytical Chemistry Letters, 12, 2022, 322-348
Furthermore, we have developed most recently new equation, again, within the framework of our stochatic theory. It is derived from the basic equations written in works [1,2]. It allows us to explain and predict, exactly, quantitative and 3D structural MS phenomena of molecules with respect to different sets of experimental conditions, however. Please, see work [3].
[3] B. Ivanova, M. Spiteller, Exact quantifying of mass spectrometric variable intensity of analyte peaks with respect to experimental conditions of measurements – a stochastic dynamic approach, Analytical Chemistry Letters 12 (2022) 542-561.
Currently, among available theories and model formulas only our equations provide exact mass spectrometric quantitative and 3D structural analysis of molecules; furthermore, simultaneously.
To do quantitative (identify the concentration) would requires you to prepare fixed concentration of your standards (I recommend at least 3 points) to plot the calibration curve and analyse it under the same condition as your samples. The condition I mentioned would be your method/GC settings such as injector temperature, injection amount, oven programming and etc. After the analysis of the standards at different concentration, you will need to setup the calibration curve. Please verify with a standard sample after you have calibrate to make sure that the calibration is accurate. You can get help from your local application specialist on how to setup the calibration curve and calculation. Basically this is from the calculation part of the software in ChemStation (older version of Agilent MS software). I can't help you with it specifically as in step by step as I am still using ChemStation and not fimiliar with MassHunter but essentially it should work is the same way.
For higher accuracy, I would suggest to use SIM scan if you have the information on the ion present (specific ions) since you are not interested in other materials but this is will be a little more complicated to setup.
Hope this will give you some clue on converting the method from qualitative to quantitative. Estela Manfrin da Silva
I would say you must build a new quantitative method in "MS Quantitative Analysis" software. It takes some time to build a method, however, if you do it once then you'll find it easy to do it another time.
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