Mon May 13 14:11:23.629 CEST 2019: Starting CMC-q package (b:143) with command cmcq assistant analysis
Mon May 13 14:11:23.650 CEST 2019: Analysing data set: C:\data\iNEXT-G2\nmr\P3_E12\1\pdata\1
Mon May 13 14:11:23.680 CEST 2019: Solvent of PROTON: H2O
Mon May 13 14:11:23.690 CEST 2019: TD: 32768 SI: 65536 SW: 12.016
Mon May 13 14:11:23.700 CEST 2019: PT/PPM: 5454.0825 PT/Hz: 9.0876
Mon May 13 14:11:23.727 CEST 2019: No HSQC data available
Mon May 13 14:11:23.751 CEST 2019: No C13 data available
Mon May 13 14:11:23.771 CEST 2019: No HMBC data available
Mon May 13 14:11:23.782 CEST 2019: Elapsed time for evaluation (XD Suite): 0.00 s.
Mon May 13 14:11:23.837 CEST 2019: Elapsed time for evaluation (SPD Suite): 0.04 s.
Mon May 13 14:11:24.299 CEST 2019: Structure is used: true
Mon May 13 14:11:24.309 CEST 2019: MOL-File C:/data/iNEXT-G2/nmr/P3_E12/1/0110705196.mol
Mon May 13 14:11:24.320 CEST 2019: Elapsed time for evaluation (STD Suite - BCH): 0.48 s.
Mon May 13 14:11:24.340 CEST 2019: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon May 13 14:11:24.350 CEST 2019: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon May 13 14:11:24.358 CEST 2019: Spectrum is not 13C decoupled.
Mon May 13 14:11:24.370 CEST 2019: Spectrum does not contain ERETIC signal.
Mon May 13 14:11:24.381 CEST 2019: Spectrum is suppressed.
Mon May 13 14:11:24.391 CEST 2019: Elapsed time for evaluation (SPT Suite): 0.03 s.
Mon May 13 14:11:24.401 CEST 2019: Suppression frequencies at: 4.650 
Mon May 13 14:11:24.411 CEST 2019: Elapsed time for evaluation (SFF Suite): 0.01 s.
Mon May 13 14:11:24.421 CEST 2019: Expected impurity: TSP
Mon May 13 14:11:24.431 CEST 2019: Expected impurity: DMSO_D5
Mon May 13 14:11:24.441 CEST 2019: Expected impurity: CustomImpurity [isActive=true, identifier=Imp1, protonShiftLimitAPpm=2.4, protonShiftLimitBPpm=2.5, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Mon May 13 14:11:24.450 CEST 2019: Expected impurity: CustomImpurity [isActive=true, identifier=Imp2, protonShiftLimitAPpm=2.7, protonShiftLimitBPpm=2.76, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Mon May 13 14:11:24.462 CEST 2019: Elapsed time for evaluation (IMR Suite): 0.04 s.
Mon May 13 14:11:24.472 CEST 2019: RMSD noise: 680.295 (0.403/-0.097)
Mon May 13 14:11:24.482 CEST 2019: Elapsed time for evaluation (ND Suite): 0.01 s.
Mon May 13 14:11:24.497 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon May 13 14:11:24.507 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon May 13 14:11:24.547 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.04 s.
Mon May 13 14:11:24.769 CEST 2019: Number of Peaks: (45, 12)
Mon May 13 14:11:24.807 CEST 2019: Elapsed time for evaluation (PP Suite): 0.25 s.
Mon May 13 14:11:24.817 CEST 2019: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon May 13 14:11:24.827 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon May 13 14:11:24.837 CEST 2019: Signal-to-Noise ratio: 3562.78 (3.413 ppm)
Mon May 13 14:11:24.847 CEST 2019: Elapsed time for evaluation (SND Suite): 0.01 s.
Mon May 13 14:11:24.857 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon May 13 14:11:24.867 CEST 2019: Elapsed time for evaluation (PRE Suite): 0.54 s.
Mon May 13 14:11:24.907 CEST 2019: Number of Multiplets: 78
Mon May 13 14:11:24.917 CEST 2019: Elapsed time for evaluation (MMG Suite): 0.04 s.
Mon May 13 14:11:25.017 CEST 2019: Number of Peak Cluster: 17
Mon May 13 14:11:25.027 CEST 2019: Elapsed time for evaluation (PCG Suite): 0.09 s.
Mon May 13 14:11:25.132 CEST 2019: Elapsed time for evaluation (IMSO Suite): 0.09 s.
Mon May 13 14:11:25.547 CEST 2019: Elapsed time for evaluation (SMOOTH Suite): 0.41 s.
Mon May 13 14:11:25.562 CEST 2019: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.00 s.
Mon May 13 14:11:25.567 CEST 2019: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon May 13 14:11:25.587 CEST 2019: Number of consistent PNS: 4
Mon May 13 14:11:25.602 CEST 2019: Elapsed time for evaluation (PNS Suite): 0.02 s.
Mon May 13 14:11:25.607 CEST 2019: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon May 13 14:11:25.642 CEST 2019: No AssignmentSolution for pns 5.903751941837644E-8
java.util.NoSuchElementException: null
	at java.util.TreeMap.key(TreeMap.java:1327) ~[?:1.8.0_192]
	at java.util.TreeMap.firstKey(TreeMap.java:290) ~[?:1.8.0_192]
	at java.util.TreeSet.first(TreeSet.java:394) ~[?:1.8.0_192]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:220) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:369) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:403) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169) [sq1h-3.6.1.jar:?]
	at sun.reflect.GeneratedMethodAccessor52.invoke(Unknown Source) ~[?:?]
	at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) ~[?:1.8.0_192]
	at java.lang.reflect.Method.invoke(Method.java:498) ~[?:1.8.0_192]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:652) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) [top_base-3.6.1.jar:?]
java.util.TreeMap.key(TreeMap.java:1327)
java.util.TreeMap.firstKey(TreeMap.java:290)
java.util.TreeSet.first(TreeSet.java:394)
de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:220)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:369)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103)
de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90)
de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72)
de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196)
de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:403)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169)
sun.reflect.GeneratedMethodAccessor52.invoke(Unknown Source)
sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
java.lang.reflect.Method.invoke(Method.java:498)
de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:652)
de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561)
de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518)
de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494)
Mon May 13 14:11:25.662 CEST 2019: No AssignmentSolution for pns 5.682335148421819E-8
java.util.NoSuchElementException: null
	at java.util.TreeMap.key(TreeMap.java:1327) ~[?:1.8.0_192]
	at java.util.TreeMap.firstKey(TreeMap.java:290) ~[?:1.8.0_192]
	at java.util.TreeSet.first(TreeSet.java:394) ~[?:1.8.0_192]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:220) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:369) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:403) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169) [sq1h-3.6.1.jar:?]
	at sun.reflect.GeneratedMethodAccessor52.invoke(Unknown Source) ~[?:?]
	at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) ~[?:1.8.0_192]
	at java.lang.reflect.Method.invoke(Method.java:498) ~[?:1.8.0_192]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:652) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518) [top_base-3.6.1.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) [top_base-3.6.1.jar:?]
java.util.TreeMap.key(TreeMap.java:1327)
java.util.TreeMap.firstKey(TreeMap.java:290)
java.util.TreeSet.first(TreeSet.java:394)
de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:220)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:369)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103)
de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90)
de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72)
de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196)
de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:403)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169)
sun.reflect.GeneratedMethodAccessor52.invoke(Unknown Source)
sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
java.lang.reflect.Method.invoke(Method.java:498)
de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:652)
de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561)
de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518)
de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494)
Mon May 13 14:11:25.737 CEST 2019: Number of ASL: 18
Mon May 13 14:11:25.747 CEST 2019: Elapsed time for evaluation (ASSIGN Suite): 0.12 s.
Mon May 13 14:11:26.247 CEST 2019: Elapsed time for evaluation (IN Suite): 0.49 s.
Mon May 13 14:11:26.275 CEST 2019: CMC-assist project state: AutoConsistent
Mon May 13 14:11:26.287 CEST 2019: Impurity 13C satellite filter active!
Mon May 13 14:11:27.087 CEST 2019: Elapsed time for evaluation (FIN Suite): 0.83 s.
Mon May 13 14:11:27.117 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon May 13 14:11:27.127 CEST 2019: CMC-q finished in 3.50 s.
