Hi MS-DIAL developers,
I am currently working with untargeted metabolomics data acquired on an Agilent Q-TOF using the Iterative MS/MS (Auto MS/MS) mode.
Due to the nature of iterative acquisition, the chromatographic sampling points (points per peak) in the MS/MS runs are insufficient for reliable peak deconvolution. Furthermore, there are minor retention time (RT) drifts between the pure MS1 runs and the subsequent iterative MS/MS runs.
Therefore, I would like to perform feature extraction/deconvolution and alignment solely based on the high-quality MS1 data. For the iterative MS/MS data, I only want to treat them as a "spectrum pool"—meaning I want to skip the independent feature extraction for MS2, and simply map/assign the MS2 spectra directly into the features already defined by MS1.
Is there any specific setting, parameter combination, or workflow in MS-DIAL that can achieve this?
Thank you very much for your time and help!
Hi MS-DIAL developers,
I am currently working with untargeted metabolomics data acquired on an Agilent Q-TOF using the Iterative MS/MS (Auto MS/MS) mode.
Due to the nature of iterative acquisition, the chromatographic sampling points (points per peak) in the MS/MS runs are insufficient for reliable peak deconvolution. Furthermore, there are minor retention time (RT) drifts between the pure MS1 runs and the subsequent iterative MS/MS runs.
Therefore, I would like to perform feature extraction/deconvolution and alignment solely based on the high-quality MS1 data. For the iterative MS/MS data, I only want to treat them as a "spectrum pool"—meaning I want to skip the independent feature extraction for MS2, and simply map/assign the MS2 spectra directly into the features already defined by MS1.
Is there any specific setting, parameter combination, or workflow in MS-DIAL that can achieve this?
Thank you very much for your time and help!