Comparison Log
2025-12-15 03:06:46.962909
mwtab Python Library Version: 2.0.0
Source:      https://www.metabolomicsworkbench.org/rest/study/analysis_id/AN006569/mwtab/...
Study ID:    ST003988
Analysis ID: AN006569
Status:      Inconsistent

Sections "MS" contain missmatched items: {'MS_COMMENTS': ["The UPLC system was coupled with a Q-exactive Mass Spectrometer (thermofisher, CA); equipped with a heated electrospray ionization (HESI) probe. This spectrometer was controlled by Xcalibur software (version 4.1.31.9.) and operated in electrospray positive and negative mode. Data were acquired with dd-MS2 mode. MS spectra were acquired at a resolution of 70 000 (200 m/z) in a mass range of 250−1200 m/z with an AGC target 1e6 value of and a maximum injection time of 100ms. 15 most intense precursor ions were selected and isolated with a window of 1 m/z and fragmented by HCD (Higher energy C-Trap Dissociation) with normalized collision energy (NCE) of 25 and 30 eV. MS/MS spectra were acquired in the ion trap with an AGC target 1e5 value, the resolution was set at 35 000 at 200 m/z combined with an injection time of 80 ms. Data were reprocessed using Lipid Search 4.2.21 (ThermoFisher). The product search mode was used and the identification was based on the accurate mass of precursor ions and MS2 spectral pattern. The parameters for the ion identification and alignment were set up as follow: ion precursor tolerance 5 ppm; ion product tolerance 5 ppm; ion and adducts searched [H+], [NH4+] and [Na+]; alignment retention time tolerance 0.4 min; ID quality filters A, B and C. Note: Zero values correspond to lipid intensities reported by LipidSearch when the software did not detect the lipid in a given sample. In contrast, 'NA' values were introduced during the merging of all LipidSearch output files. When a lipid was entirely absent from a specific dataset, it was marked as 'NA'.", "The UPLC system was coupled with a Q-exactive Mass Spectrometer (thermofisher, CA); equipped with a heated electrospray ionization (HESI) probe. This spectrometer was controlled by Xcalibur software (version 4.1.31.9.) and operated in electrospray positive and negative mode. Data were acquired with dd-MS2 mode. MS spectra were acquired at a resolution of 70 000 (200 m/z) in a mass range of 250−1200 m/z with an AGC target 1e6 value of and a maximum injection time of 100ms. 15 most intense precursor ions were selected and isolated with a window of 1 m/z and fragmented by HCD (Higher energy C-Trap Dissociation) with normalized collision energy (NCE) of 25 and 30 eV. MS/MS spectra were acquired in the ion trap with an AGC target 1e5 value, the resolution was set at 35 000 at 200 m/z combined with an injection time of 80 ms. Data were reprocessed using Lipid Search 4.2.21 (ThermoFisher). The product search mode was used and the identification was based on the accurate mass of precursor ions and MS2 spectral pattern. The parameters for the ion identification and alignment were set up as follow: ion precursor tolerance 5 ppm; ion product tolerance 5 ppm; ion and adducts searched [H+], [NH4+] and [Na+]; alignment retention time tolerance 0.4 min; ID quality filters A, B and C. Note: Zero values correspond to lipid intensities reported by LipidSearch when the software did not detect the lipid in a given sample. In contrast, ''NA'' values were introduced during the merging of all LipidSearch output files. When a lipid was entirely absent from a specific dataset, it was marked as ''NA''."]}