Wed May 08 11:38:48.692 CEST 2019: Starting CMC-q package (b:143) with command cmcq assistant analysis
Wed May 08 11:38:48.692 CEST 2019: Analysing data set: C:\data\iNEXT-G2\nmr\P5_95\1\pdata\1
Wed May 08 11:38:48.723 CEST 2019: Solvent of PROTON: H2O
Wed May 08 11:38:48.739 CEST 2019: TD: 32768 SI: 65536 SW: 12.016
Wed May 08 11:38:48.739 CEST 2019: PT/PPM: 5454.0825 PT/Hz: 9.0876
Wed May 08 11:38:48.786 CEST 2019: No HSQC data available
Wed May 08 11:38:48.817 CEST 2019: No C13 data available
Wed May 08 11:38:48.864 CEST 2019: No HMBC data available
Wed May 08 11:38:48.880 CEST 2019: Elapsed time for evaluation (XD Suite): 0.01 s.
Wed May 08 11:38:48.942 CEST 2019: Elapsed time for evaluation (SPD Suite): 0.05 s.
Wed May 08 11:38:49.396 CEST 2019: Structure is used: true
Wed May 08 11:38:49.428 CEST 2019: MOL-File C:/data/iNEXT-G2/nmr/P5_95/1/H11.mol
Wed May 08 11:38:49.443 CEST 2019: Elapsed time for evaluation (STD Suite - BCH): 0.50 s.
Wed May 08 11:38:49.482 CEST 2019: Elapsed time for evaluation (ICH Suite): 0.03 s.
Wed May 08 11:38:49.497 CEST 2019: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Wed May 08 11:38:49.497 CEST 2019: Spectrum is not 13C decoupled.
Wed May 08 11:38:49.513 CEST 2019: Spectrum does not contain ERETIC signal.
Wed May 08 11:38:49.529 CEST 2019: Spectrum is suppressed.
Wed May 08 11:38:49.529 CEST 2019: Elapsed time for evaluation (SPT Suite): 0.03 s.
Wed May 08 11:38:49.544 CEST 2019: Suppression frequencies at: 4.650 
Wed May 08 11:38:49.560 CEST 2019: Elapsed time for evaluation (SFF Suite): 0.01 s.
Wed May 08 11:38:49.575 CEST 2019: Expected impurity: TSP
Wed May 08 11:38:49.575 CEST 2019: Expected impurity: DMSO_D5
Wed May 08 11:38:49.591 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]
Wed May 08 11:38:49.591 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]
Wed May 08 11:38:49.607 CEST 2019: Elapsed time for evaluation (IMR Suite): 0.04 s.
Wed May 08 11:38:49.622 CEST 2019: RMSD noise: 705.136 (5.856/5.357)
Wed May 08 11:38:49.622 CEST 2019: Elapsed time for evaluation (ND Suite): 0.01 s.
Wed May 08 11:38:49.638 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Wed May 08 11:38:49.655 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Wed May 08 11:38:49.702 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.04 s.
Wed May 08 11:38:50.063 CEST 2019: Number of Peaks: (94, 10)
Wed May 08 11:38:50.094 CEST 2019: Elapsed time for evaluation (PP Suite): 0.37 s.
Wed May 08 11:38:50.094 CEST 2019: Elapsed time for evaluation (EPF Suite): 0.00 s.
Wed May 08 11:38:50.116 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Wed May 08 11:38:50.127 CEST 2019: Signal-to-Noise ratio: 1755.42 (1.336 ppm)
Wed May 08 11:38:50.131 CEST 2019: Elapsed time for evaluation (SND Suite): 0.01 s.
Wed May 08 11:38:50.147 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Wed May 08 11:38:50.147 CEST 2019: Elapsed time for evaluation (PRE Suite): 0.70 s.
Wed May 08 11:38:50.242 CEST 2019: Number of Multiplets: 130
Wed May 08 11:38:50.242 CEST 2019: Elapsed time for evaluation (MMG Suite): 0.09 s.
Wed May 08 11:38:50.432 CEST 2019: Number of Peak Cluster: 34
Wed May 08 11:38:50.447 CEST 2019: Elapsed time for evaluation (PCG Suite): 0.19 s.
Wed May 08 11:38:50.558 CEST 2019: Elapsed time for evaluation (IMSO Suite): 0.11 s.
Wed May 08 11:38:51.042 CEST 2019: Elapsed time for evaluation (SMOOTH Suite): 0.46 s.
Wed May 08 11:38:51.058 CEST 2019: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.00 s.
Wed May 08 11:38:51.073 CEST 2019: Elapsed time for evaluation (PE Suite): 0.01 s.
Wed May 08 11:38:51.089 CEST 2019: Number of consistent PNS: 2
Wed May 08 11:38:51.105 CEST 2019: Elapsed time for evaluation (PNS Suite): 0.02 s.
Wed May 08 11:38:51.120 CEST 2019: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Wed May 08 11:38:51.136 CEST 2019: No AssignmentSolution for pns 8.640896518117537E-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.GeneratedMethodAccessor38.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.GeneratedMethodAccessor38.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)
Wed May 08 11:38:51.151 CEST 2019: Number of ASL: 0
Wed May 08 11:38:51.167 CEST 2019: Elapsed time for evaluation (ASSIGN Suite): 0.04 s.
Wed May 08 11:38:52.653 CEST 2019: Elapsed time for evaluation (BU Suite): 1.48 s.
Wed May 08 11:38:52.684 CEST 2019: CMC-assist project state: AutoInconsistent
Wed May 08 11:38:52.684 CEST 2019: INCONSISTENT: No or only invalid AssignmentSolutions.
Wed May 08 11:38:53.435 CEST 2019: Elapsed time for evaluation (FIN Suite): 0.77 s.
Wed May 08 11:38:53.451 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Wed May 08 11:38:53.466 CEST 2019: CMC-q finished in 4.77 s.