Mon May 13 13:25:29.363 CEST 2019: Starting CMC-q package (b:143) with command cmcq assistant analysis
Mon May 13 13:25:29.363 CEST 2019: Analysing data set: C:\data\iNEXT-G2\nmr\P2_A04\1\pdata\1
Mon May 13 13:25:29.383 CEST 2019: Solvent of PROTON: H2O
Mon May 13 13:25:29.395 CEST 2019: TD: 32768 SI: 65536 SW: 12.016
Mon May 13 13:25:29.403 CEST 2019: PT/PPM: 5454.0825 PT/Hz: 9.0876
Mon May 13 13:25:29.423 CEST 2019: No HSQC data available
Mon May 13 13:25:29.443 CEST 2019: No C13 data available
Mon May 13 13:25:29.453 CEST 2019: No HMBC data available
Mon May 13 13:25:29.463 CEST 2019: Elapsed time for evaluation (XD Suite): 0.00 s.
Mon May 13 13:25:29.503 CEST 2019: Elapsed time for evaluation (SPD Suite): 0.03 s.
Mon May 13 13:25:29.913 CEST 2019: Structure is used: true
Mon May 13 13:25:29.943 CEST 2019: MOL-File C:/data/iNEXT-G2/nmr/P2_A04/1/0110705852.mol
Mon May 13 13:25:29.943 CEST 2019: Elapsed time for evaluation (STD Suite - BCH): 0.43 s.
Mon May 13 13:25:29.963 CEST 2019: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon May 13 13:25:29.973 CEST 2019: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon May 13 13:25:29.983 CEST 2019: Spectrum is not 13C decoupled.
Mon May 13 13:25:29.995 CEST 2019: Spectrum does not contain ERETIC signal.
Mon May 13 13:25:30.003 CEST 2019: Spectrum is suppressed.
Mon May 13 13:25:30.003 CEST 2019: Elapsed time for evaluation (SPT Suite): 0.02 s.
Mon May 13 13:25:30.013 CEST 2019: Suppression frequencies at: 4.650 
Mon May 13 13:25:30.023 CEST 2019: Elapsed time for evaluation (SFF Suite): 0.01 s.
Mon May 13 13:25:30.033 CEST 2019: Expected impurity: TSP
Mon May 13 13:25:30.043 CEST 2019: Expected impurity: DMSO_D5
Mon May 13 13:25:30.053 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 13:25:30.053 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 13:25:30.063 CEST 2019: Elapsed time for evaluation (IMR Suite): 0.04 s.
Mon May 13 13:25:30.073 CEST 2019: RMSD noise: 692.647 (10.704/10.204)
Mon May 13 13:25:30.083 CEST 2019: Elapsed time for evaluation (ND Suite): 0.01 s.
Mon May 13 13:25:30.093 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon May 13 13:25:30.103 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon May 13 13:25:30.138 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.03 s.
Mon May 13 13:25:30.573 CEST 2019: Number of Peaks: (103, 30)
Mon May 13 13:25:30.593 CEST 2019: Elapsed time for evaluation (PP Suite): 0.45 s.
Mon May 13 13:25:30.595 CEST 2019: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon May 13 13:25:30.603 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon May 13 13:25:30.613 CEST 2019: Signal-to-Noise ratio: 337.05 (3.603 ppm)
Mon May 13 13:25:30.623 CEST 2019: Elapsed time for evaluation (SND Suite): 0.01 s.
Mon May 13 13:25:30.633 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon May 13 13:25:30.643 CEST 2019: Elapsed time for evaluation (PRE Suite): 0.68 s.
Mon May 13 13:25:31.023 CEST 2019: Number of Multiplets: 247
Mon May 13 13:25:31.033 CEST 2019: Elapsed time for evaluation (MMG Suite): 0.39 s.
Mon May 13 13:25:31.173 CEST 2019: Number of Peak Cluster: 16
Mon May 13 13:25:31.183 CEST 2019: Elapsed time for evaluation (PCG Suite): 0.14 s.
Mon May 13 13:25:31.253 CEST 2019: Elapsed time for evaluation (IMSO Suite): 0.06 s.
Mon May 13 13:25:31.878 CEST 2019: Elapsed time for evaluation (SMOOTH Suite): 0.62 s.
Mon May 13 13:25:31.883 CEST 2019: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.00 s.
Mon May 13 13:25:31.893 CEST 2019: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon May 13 13:25:31.923 CEST 2019: Number of consistent PNS: 3
Mon May 13 13:25:31.929 CEST 2019: Elapsed time for evaluation (PNS Suite): 0.02 s.
Mon May 13 13:25:31.953 CEST 2019: Elapsed time for evaluation (PS Suite - MP): 0.02 s.
Mon May 13 13:25:38.883 CEST 2019: No AssignmentSolution for pns 8.456316844253133E-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.AssignmentSeekerSimulatedAnnealing.simulatedAnnealingAlgorithm(AssignmentSeekerSimulatedAnnealing.java:135) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:92) [sq1h-3.6.1.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:355) [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.NativeMethodAccessorImpl.invoke0(Native Method) ~[?:1.8.0_192]
	at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62) ~[?:1.8.0_192]
	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.AssignmentSeekerSimulatedAnnealing.simulatedAnnealingAlgorithm(AssignmentSeekerSimulatedAnnealing.java:135)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:92)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:355)
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.NativeMethodAccessorImpl.invoke0(Native Method)
sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
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 13:25:41.293 CEST 2019: Number of ASL: 402
Mon May 13 13:25:41.303 CEST 2019: Elapsed time for evaluation (ASSIGN Suite): 9.34 s.
Mon May 13 13:25:42.843 CEST 2019: Elapsed time for evaluation (IN Suite): 1.54 s.
Mon May 13 13:25:42.873 CEST 2019: CMC-assist project state: AutoConsistent
Mon May 13 13:25:43.433 CEST 2019: Elapsed time for evaluation (FIN Suite): 0.58 s.
Mon May 13 13:25:43.443 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon May 13 13:25:43.454 CEST 2019: CMC-q finished in 14.10 s.
