Mon May 06 22:40:26.221 CEST 2019: Starting CMC-q package (b:143) with command cmcq assistant analysis
Mon May 06 22:40:26.237 CEST 2019: Analysing data set: C:\data\iNEXT-G2\nmr\iNEXT_G2_Plate7\11\pdata\1
Mon May 06 22:40:26.253 CEST 2019: Solvent of PROTON: H2O
Mon May 06 22:40:26.268 CEST 2019: TD: 32768 SI: 65536 SW: 12.016
Mon May 06 22:40:26.284 CEST 2019: PT/PPM: 5454.0825 PT/Hz: 9.0876
Mon May 06 22:40:26.300 CEST 2019: No HSQC data available
Mon May 06 22:40:26.331 CEST 2019: No C13 data available
Mon May 06 22:40:26.346 CEST 2019: No HMBC data available
Mon May 06 22:40:26.362 CEST 2019: Elapsed time for evaluation (XD Suite): 0.00 s.
Mon May 06 22:40:26.420 CEST 2019: Elapsed time for evaluation (SPD Suite): 0.04 s.
Mon May 06 22:40:27.580 CEST 2019: Structure is used: true
Mon May 06 22:40:27.611 CEST 2019: MOL-File C:/data/iNEXT-G2/nmr/iNEXT_G2_Plate7/11/A11.mol
Mon May 06 22:40:27.627 CEST 2019: Elapsed time for evaluation (STD Suite - BCH): 1.19 s.
Mon May 06 22:40:27.642 CEST 2019: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon May 06 22:40:27.656 CEST 2019: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon May 06 22:40:27.657 CEST 2019: Spectrum is not 13C decoupled.
Mon May 06 22:40:27.673 CEST 2019: Spectrum does not contain ERETIC signal.
Mon May 06 22:40:27.673 CEST 2019: Spectrum is suppressed.
Mon May 06 22:40:27.689 CEST 2019: Elapsed time for evaluation (SPT Suite): 0.03 s.
Mon May 06 22:40:27.704 CEST 2019: Suppression frequencies at: 4.650 
Mon May 06 22:40:27.704 CEST 2019: Elapsed time for evaluation (SFF Suite): 0.01 s.
Mon May 06 22:40:27.720 CEST 2019: Expected impurity: TSP
Mon May 06 22:40:27.736 CEST 2019: Expected impurity: DMSO_D5
Mon May 06 22:40:27.751 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 06 22:40:27.751 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 06 22:40:27.767 CEST 2019: Elapsed time for evaluation (IMR Suite): 0.05 s.
Mon May 06 22:40:27.782 CEST 2019: RMSD noise: 651.560 (-0.812/-1.312)
Mon May 06 22:40:27.782 CEST 2019: Elapsed time for evaluation (ND Suite): 0.01 s.
Mon May 06 22:40:27.798 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon May 06 22:40:27.814 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon May 06 22:40:27.862 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.03 s.
Mon May 06 22:40:28.365 CEST 2019: Number of Peaks: (109, 47)
Mon May 06 22:40:28.380 CEST 2019: Elapsed time for evaluation (PP Suite): 0.51 s.
Mon May 06 22:40:28.380 CEST 2019: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon May 06 22:40:28.396 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon May 06 22:40:28.412 CEST 2019: Signal-to-Noise ratio: 3545.97 (2.047 ppm)
Mon May 06 22:40:28.412 CEST 2019: Elapsed time for evaluation (SND Suite): 0.01 s.
Mon May 06 22:40:28.427 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon May 06 22:40:28.443 CEST 2019: Elapsed time for evaluation (PRE Suite): 0.81 s.
Mon May 06 22:40:28.740 CEST 2019: Number of Multiplets: 305
Mon May 06 22:40:28.771 CEST 2019: Elapsed time for evaluation (MMG Suite): 0.33 s.
Mon May 06 22:40:28.991 CEST 2019: Number of Peak Cluster: 25
Mon May 06 22:40:29.008 CEST 2019: Elapsed time for evaluation (PCG Suite): 0.22 s.
Mon May 06 22:40:29.352 CEST 2019: Elapsed time for evaluation (IMSO Suite): 0.33 s.
Mon May 06 22:40:30.105 CEST 2019: Elapsed time for evaluation (SMOOTH Suite): 0.75 s.
Mon May 06 22:40:30.183 CEST 2019: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.06 s.
Mon May 06 22:40:30.198 CEST 2019: Elapsed time for evaluation (PE Suite): 0.01 s.
Mon May 06 22:40:31.014 CEST 2019: Number of consistent PNS: 6
Mon May 06 22:40:31.029 CEST 2019: Elapsed time for evaluation (PNS Suite): 0.81 s.
Mon May 06 22:40:31.045 CEST 2019: Elapsed time for evaluation (PS Suite - MP): 0.02 s.
Mon May 06 22:40:37.161 CEST 2019: No AssignmentSolution for pns 6.771239518077514E-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.GeneratedMethodAccessor62.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.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.GeneratedMethodAccessor62.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 06 22:41:04.465 CEST 2019: Number of ASL: 201
Mon May 06 22:41:04.481 CEST 2019: Elapsed time for evaluation (ASSIGN Suite): 33.42 s.
Mon May 06 22:41:06.824 CEST 2019: Elapsed time for evaluation (IN Suite): 2.34 s.
Mon May 06 22:41:06.855 CEST 2019: CMC-assist project state: AutoConsistent
Mon May 06 22:41:06.871 CEST 2019: Impurity 13C satellite filter active!
Mon May 06 22:41:07.703 CEST 2019: Elapsed time for evaluation (FIN Suite): 0.85 s.
Mon May 06 22:41:07.719 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon May 06 22:41:07.734 CEST 2019: CMC-q finished in 41.51 s.
