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Import MS data
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File names: [C:\teste_plantas_01\LOBEIRA_01_CASCA.mzML, C:\teste_plantas_01\LOBEIRA_01_POLPA.mzML, C:\teste_plantas_01\LOBEIRA_02_CASCA.mzML, C:\teste_plantas_01\LOBEIRA_02_POLPA.mzML, C:\teste_plantas_01\LOBEIRA_03_CASCA.mzML, C:\teste_plantas_01\LOBEIRA_03_POLPA.mzML]
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Vendor data options: Try vendor centroiding: true, Remove calibrant signals (Thermo): true, Apply lockmass on import (Waters): true, Waters MassLynx data import: Native (mzmine as vendor centroiding, recommended)
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Try vendor centroiding: true
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Remove calibrant signals (Thermo): true
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Apply lockmass on import (Waters): true
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Waters MassLynx data import: Native (mzmine as vendor centroiding, recommended)
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Advanced import: false
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Scan filters: All MS levels, Polarity (Any), Spectrum type (ANY), Scan definition ()
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Scan number: <not set>
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Base Filtering Integer: <not set>
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Retention time: <not set>
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Mobility: <not set>
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MS level filter: All MS levels
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Scan definition:
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Polarity: Any
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Spectrum type: ANY
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Crop MS1 m/z: false (null)
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MS1 detector (Advanced): false (Factor of lowest signal)
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MS2 detector (Advanced): false (Factor of lowest signal)
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Denormalize fragment scans (traps): false
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Metadata file: false (null)
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Sort and color: false
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Spectral library files: []
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Mass detection
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Raw data files: All raw data files, ["LOBEIRA_01_CASCA.mzML","LOBEIRA_02_CASCA.mzML","LOBEIRA_01_POLPA.mzML","LOBEIRA_03_CASCA.mzML","LOBEIRA_02_POLPA.mzML","LOBEIRA_03_POLPA.mzML"]
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Scan filters: MS1, level = 1, RT range (0.000 - 47.000), Polarity (Any), Spectrum type (CENTROIDED), Scan definition ()
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Scan number: <not set>
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Base Filtering Integer: <not set>
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Retention time: [0.0..47.0]
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Mobility: <not set>
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MS level filter: MS1, level = 1
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Scan definition:
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Polarity: Any
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Spectrum type: CENTROIDED
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Scan types (IMS): All scan types
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Denormalize fragment scans (traps): false
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Mass detector: Centroid
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Noise level: 10.0
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Chromatogram builder
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Raw data files: All raw data files, ["LOBEIRA_01_CASCA.mzML","LOBEIRA_02_CASCA.mzML","LOBEIRA_01_POLPA.mzML","LOBEIRA_03_CASCA.mzML","LOBEIRA_02_POLPA.mzML","LOBEIRA_03_POLPA.mzML"]
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Scan filters: MS1, level = 1, RT range (0.000 - 47.000), Polarity (Any), Spectrum type (CENTROIDED), Scan definition ()
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Scan number: <not set>
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Base Filtering Integer: <not set>
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Retention time: [0.0..47.0]
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Mobility: <not set>
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MS level filter: MS1, level = 1
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Scan definition:
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Polarity: Any
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Spectrum type: CENTROIDED
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Minimum consecutive scans: 5
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Minimum intensity for consecutive scans: 300.0
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Minimum absolute height: 300.0
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m/z tolerance (scan-to-scan): 0.5 m/z or 0.0 ppm
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Suffix: chromatograms
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Allow single scan chromatograms: {}
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Local minimum feature resolver
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Feature lists: Feature list name pattern, ["LOBEIRA_01_POLPA.mzML chromatograms","LOBEIRA_02_POLPA.mzML chromatograms","LOBEIRA_03_POLPA.mzML chromatograms","LOBEIRA_01_CASCA.mzML chromatograms","LOBEIRA_02_CASCA.mzML chromatograms","LOBEIRA_03_CASCA.mzML chromatograms"]
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Suffix: resolved
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Original feature list: KEEP
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MS/MS scan pairing: true
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MS1 to MS2 precursor tolerance (m/z): 0.01 m/z or 10.0 ppm
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Retention time filter: RtLimitsFilter[filter=Use feature edges, rtTolerance=0.2 minutes]
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Minimum relative feature height: true (0.25)
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Minimum required signals: true (1)
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Limit by ion mobility edges: false
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Merge MS/MS spectra (TIMS): false
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Minimum detections in IMS dimension: 2
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Advanced: false
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Minimum signal intensity (absolute, TIMS): false (250.0)
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Minimum signal intensity (relative, TIMS): true (0.01)
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Group iterative MS2s: false (mainQuantFile)
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Dimension: Retention time
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Chromatographic threshold: 0.8
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Minimum search range RT/Mobility (absolute): 0.15
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Minimum relative height: 0.0
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Minimum absolute height: 1000.0
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Min ratio of peak top/edge: 1.7
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Peak duration range (min/mobility): [0.05..10.0]
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Minimum scans (data points): 12
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GC-EI spectral deconvolution
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Feature lists: Feature list name pattern, ["LOBEIRA_03_CASCA.mzML chromatograms resolved","LOBEIRA_01_POLPA.mzML chromatograms resolved","LOBEIRA_01_CASCA.mzML chromatograms resolved","LOBEIRA_02_CASCA.mzML chromatograms resolved","LOBEIRA_02_POLPA.mzML chromatograms resolved","LOBEIRA_03_POLPA.mzML chromatograms resolved"]
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Deconvolution algorithm: RT grouping and shape correlation
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Retention time tolerance: 0.1 minutes
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Minimum signals in pseudo spectrum: 5
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Minimum shape similarity: 0.8
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Name suffix: decon
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Original feature list: KEEP
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Exclude m/z-values: false (null)
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GC aligner
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Feature lists: Feature list name pattern, ["LOBEIRA_01_POLPA.mzML chromatograms resolved decon ","LOBEIRA_02_POLPA.mzML chromatograms resolved decon ","LOBEIRA_03_POLPA.mzML chromatograms resolved decon ","LOBEIRA_03_CASCA.mzML chromatograms resolved decon ","LOBEIRA_01_CASCA.mzML chromatograms resolved decon ","LOBEIRA_02_CASCA.mzML chromatograms resolved decon "]
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m/z tolerance (scan-to-scan): 0.5 m/z or 0.0 ppm
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Retention time tolerance: 0.15 minutes
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Weight for RT: 0.6
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Similarity: Weighted cosine similarity