Wed May 08 11:52:42.607 CEST 2019: Starting CMC-q package (b:143) with command cmcq assistant analysis
Wed May 08 11:52:42.617 CEST 2019: Analysing data set: C:\data\iNEXT-G2\nmr\P6_21\1\pdata\1
Wed May 08 11:52:42.637 CEST 2019: Solvent of PROTON: H2O
Wed May 08 11:52:42.647 CEST 2019: TD: 32768 SI: 65536 SW: 12.016
Wed May 08 11:52:42.657 CEST 2019: PT/PPM: 5454.0825 PT/Hz: 9.0876
Wed May 08 11:52:42.706 CEST 2019: No HSQC data available
Wed May 08 11:52:42.756 CEST 2019: No C13 data available
Wed May 08 11:52:42.799 CEST 2019: No HMBC data available
Wed May 08 11:52:42.817 CEST 2019: Elapsed time for evaluation (XD Suite): 0.00 s.
Wed May 08 11:52:42.888 CEST 2019: Elapsed time for evaluation (SPD Suite): 0.06 s.
Wed May 08 11:52:43.466 CEST 2019: Structure is used: true
Wed May 08 11:52:43.506 CEST 2019: MOL-File C:/data/iNEXT-G2/nmr/P6_21/1/B09.mol
Wed May 08 11:52:43.516 CEST 2019: Elapsed time for evaluation (STD Suite - BCH): 0.62 s.
Wed May 08 11:52:43.548 CEST 2019: Elapsed time for evaluation (ICH Suite): 0.03 s.
Wed May 08 11:52:43.559 CEST 2019: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Wed May 08 11:52:43.569 CEST 2019: Spectrum is not 13C decoupled.
Wed May 08 11:52:43.579 CEST 2019: Spectrum does not contain ERETIC signal.
Wed May 08 11:52:43.589 CEST 2019: Spectrum is suppressed.
Wed May 08 11:52:43.599 CEST 2019: Elapsed time for evaluation (SPT Suite): 0.03 s.
Wed May 08 11:52:43.609 CEST 2019: Suppression frequencies at: 4.650 
Wed May 08 11:52:43.619 CEST 2019: Elapsed time for evaluation (SFF Suite): 0.01 s.
Wed May 08 11:52:43.637 CEST 2019: Expected impurity: TSP
Wed May 08 11:52:43.647 CEST 2019: Expected impurity: DMSO_D5
Wed May 08 11:52:43.649 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 11:52:43.660 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 11:52:43.670 CEST 2019: Elapsed time for evaluation (IMR Suite): 0.04 s.
Wed May 08 11:52:43.680 CEST 2019: RMSD noise: 672.945 (-0.203/-0.703)
Wed May 08 11:52:43.690 CEST 2019: Elapsed time for evaluation (ND Suite): 0.01 s.
Wed May 08 11:52:43.700 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Wed May 08 11:52:43.718 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Wed May 08 11:52:43.761 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.04 s.
Wed May 08 11:52:44.135 CEST 2019: Number of Peaks: (101, 22)
Wed May 08 11:52:44.143 CEST 2019: Elapsed time for evaluation (PP Suite): 0.38 s.
Wed May 08 11:52:44.156 CEST 2019: Elapsed time for evaluation (EPF Suite): 0.00 s.
Wed May 08 11:52:44.166 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Wed May 08 11:52:44.176 CEST 2019: Signal-to-Noise ratio: 940.75 (0.899 ppm)
Wed May 08 11:52:44.184 CEST 2019: Elapsed time for evaluation (SND Suite): 0.01 s.
Wed May 08 11:52:44.196 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Wed May 08 11:52:44.206 CEST 2019: Elapsed time for evaluation (PRE Suite): 0.69 s.
Wed May 08 11:52:44.399 CEST 2019: Number of Multiplets: 221
Wed May 08 11:52:44.427 CEST 2019: Elapsed time for evaluation (MMG Suite): 0.21 s.
Wed May 08 11:52:44.612 CEST 2019: Number of Peak Cluster: 19
Wed May 08 11:52:44.622 CEST 2019: Elapsed time for evaluation (PCG Suite): 0.18 s.
Wed May 08 11:52:44.946 CEST 2019: Elapsed time for evaluation (IMSO Suite): 0.32 s.
Wed May 08 11:52:45.664 CEST 2019: Elapsed time for evaluation (SMOOTH Suite): 0.71 s.
Wed May 08 11:52:45.704 CEST 2019: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.03 s.
Wed May 08 11:52:45.715 CEST 2019: Elapsed time for evaluation (PE Suite): 0.00 s.
Wed May 08 11:52:45.743 CEST 2019: Number of consistent PNS: 7
Wed May 08 11:52:45.755 CEST 2019: Elapsed time for evaluation (PNS Suite): 0.02 s.
Wed May 08 11:52:45.826 CEST 2019: Elapsed time for evaluation (PS Suite - MP): 0.06 s.
Wed May 08 11:52:49.215 CEST 2019: No AssignmentSolution for pns 1.770921590960795E-7
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.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.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.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 11:52:58.638 CEST 2019: No AssignmentSolution for pns 9.123892297096453E-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.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.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.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 11:52:59.622 CEST 2019: Number of ASL: 159
Wed May 08 11:52:59.637 CEST 2019: Elapsed time for evaluation (ASSIGN Suite): 13.80 s.
Wed May 08 11:53:02.452 CEST 2019: Elapsed time for evaluation (IN Suite): 2.81 s.
Wed May 08 11:53:02.506 CEST 2019: CMC-assist project state: AutoConsistent
Wed May 08 11:53:02.522 CEST 2019: Impurity 13C satellite filter active!
Wed May 08 11:53:03.273 CEST 2019: Elapsed time for evaluation (FIN Suite): 0.80 s.
Wed May 08 11:53:03.273 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Wed May 08 11:53:03.288 CEST 2019: CMC-q finished in 20.68 s.
