Comparison Log
2026-05-03 08:03:23.327646
mwtab Python Library Version: 2.1.1
Source:      https://www.metabolomicsworkbench.org/rest/study/analysis_id/AN007973/mwtab/...
Study ID:    ST004718
Analysis ID: AN007973
Status:      Inconsistent

Sections "MS" contain missmatched items: {'MS_COMMENTS': ["Thermo Q Exactive HF-X mass spectrometer was controlled by Xcalibur software to acquire DDA mass spectrometry data in positive and negative ion modes, respectively. The HESI source was used with a spray voltage of 3.5 kV, sheath gas 40 arb, auxiliary gas 10 arb, capillary temperature 320°C, auxiliary gas temperature 300°C, MS1 resolution 60,000, scan range 70-1000 m/z, AGC Target Standard, Max IT 100 ms. Ions with a response of 10 were selected for MS/MS fragmentation, with a dynamic exclusion time of 4 s. MS2 resolution was 15,000, HCD collision energy 30%, AGC Target Standard, Max IT Auto. All formal samples and QC samples were analyzed using the aforementioned chromatographic and mass spectrometric methods. Before formal injection, 2-4 QC samples were injected for system equilibration. During the injection sequence, a QC sample was injected every 6-12 samples. For 11 samples or fewer, no QC was performed. These data were used for subsequent data evaluation and quality control. The raw data in .raw format were imported into MS-DIAL software for peak extraction, alignment, filtering, and metabolite identification using the software. Peaks not detected in more than 50% of QC samples were filtered out. Missing values for undetected peaks were filled using the software's Gap filling algorithm, followed by normalization. Metabolite identification was based on the PSNGM (PerSonalbio Next-Generation Metabolomics Database), which includes an in-house standard library, mzCloud library (https://www.mzcloud.org/), LIPID MAPS (https://www.lipidmaps.org/), HMDB (https://hmdb.ca/), MoNA (https://mona.fiehnlab.ucdavis.edu/), NIST_2020_MSMS, and an AI-predicted MS/MS spectral library. The main parameters for library search were as follows: MS1 tolerance for identification 0.01, MS2 tolerance for identification 0.05, Smoothing level 3, Minimum peak height 10000, Minimum peak width 5, Mass slice width 0.05, Identification score cut off 70.", "Thermo Q Exactive HF-X mass spectrometer was controlled by Xcalibur software to acquire DDA mass spectrometry data in positive and negative ion modes, respectively. The HESI source was used with a spray voltage of 3.5 kV, sheath gas 40 arb, auxiliary gas 10 arb, capillary temperature 320°C, auxiliary gas temperature 300°C, MS1 resolution 60,000, scan range 70-1000 m/z, AGC Target Standard, Max IT 100 ms. Ions with a response of 10 were selected for MS/MS fragmentation, with a dynamic exclusion time of 4 s. MS2 resolution was 15,000, HCD collision energy 30%, AGC Target Standard, Max IT Auto. All formal samples and QC samples were analyzed using the aforementioned chromatographic and mass spectrometric methods. Before formal injection, 2-4 QC samples were injected for system equilibration. During the injection sequence, a QC sample was injected every 6-12 samples. For 11 samples or fewer, no QC was performed. These data were used for subsequent data evaluation and quality control. The raw data in .raw format were imported into MS-DIAL software for peak extraction, alignment, filtering, and metabolite identification using the software. Peaks not detected in more than 50% of QC samples were filtered out. Missing values for undetected peaks were filled using the software''s Gap filling algorithm, followed by normalization. Metabolite identification was based on the PSNGM (PerSonalbio Next-Generation Metabolomics Database), which includes an in-house standard library, mzCloud library (https://www.mzcloud.org/), LIPID MAPS (https://www.lipidmaps.org/), HMDB (https://hmdb.ca/), MoNA (https://mona.fiehnlab.ucdavis.edu/), NIST_2020_MSMS, and an AI-predicted MS/MS spectral library. The main parameters for library search were as follows: MS1 tolerance for identification 0.01, MS2 tolerance for identification 0.05, Smoothing level 3, Minimum peak height 10000, Minimum peak width 5, Mass slice width 0.05, Identification score cut off 70."]}