Validation Log
2024-12-01 03:27:25.022675
mwtab Python Library Version: 1.2.5
Source:        https://www.metabolomicsworkbench.org/rest/study/analysis_id/AN002101/mwtab/txt
Study ID:      ST001264
Analysis ID:   AN002101
File format:   txt
Status: Contains Validation Errors
Number Errors: 1

Error Log:
SCHEMA: Section "MS" does not match the allowed schema. Wrong key 'ACQUISITION_DATE' in OrderedDict([('INSTRUMENT_NAME', 'Thermo Q Exactive HF hybrid Orbitrap'), ('INSTRUMENT_TYPE', 'Orbitrap'), ('MS_TYPE', 'ESI'), ('ION_MODE', 'NEGATIVE'), ('MS_COMMENTS', 'Data were processed using open source software MS-DIAL version 2.82.MS-DIAL performed baseline correction, deconvolution, peak detection, alignment, gap filling, adduct identification, accurate mass/ retention time (m/z-RT) library matching, and MS/MS library matching. MS-DIAL parameters were set to 10 for minimum peak width, 10000 for minimum peak height, MS/MS fragmentation match to library of at least 80%, MS1 tolerance of 0.005 Da, MS2 tolerance of 0.01 Da, smoothing level of 3, and retention time window of 0.15 minutes for retention time matching to an in-house m/z-RT library developed from authentic standards. Tandem MS spectra were matched to library spectra from the Mass Bank of North America (MoNA), NIST17, and LipidBlast.[20] Features that appeared in method blanks were removed from further investigation. Duplicate peaks, isotopes, and adducts were investigated and removed using Mass Spectral Feature List Optimizer.[21] Manual inspection of each annotated compound was conducted to confirm m/z-RT library match, and/or MS/MS library match. Peak height was used as mass spectral intensity at a specific retention time for each annotated lipid. After data processing, each sample was normalized to the total summed intensity of all known features (excluding internal standards).'), ('ACQUISITION_DATE', '02_16_2018'), ('COLLISION_ENERGY', 'NCE 20.30.40'), ('IONIZATION', 'Negative'), ('SCAN_RANGE_MOVERZ', '120-1200'), ('SCANNING_CYCLE', 'Top 4 ions selected for MS/MS'), ('MS_RESULTS_FILE', 'ST001264_AN002101_Results.txt UNITS:Peak Height (Normalized Intensity) Has m/z:Yes Has RT:Yes RT units:Minutes')])