Mon Jul 04 19:39:24.079 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Mon Jul 04 19:39:24.082 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\E8_EUOS_Plate08_E8\1\pdata\1
Mon Jul 04 19:39:24.089 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Mon Jul 04 19:39:24.093 CEST 2022: TD: 32768 SI: 65536 SW: 13.663
Mon Jul 04 19:39:24.096 CEST 2022: PT/PPM: 4796.3850 PT/Hz: 7.9953
Mon Jul 04 19:39:24.376 CEST 2022: No HSQC data available
Mon Jul 04 19:39:24.390 CEST 2022: No C13 data available
Mon Jul 04 19:39:24.405 CEST 2022: No HMBC data available
Mon Jul 04 19:39:24.413 CEST 2022: Elapsed time for evaluation (XD Suite): 0.01 s.
Mon Jul 04 19:39:24.432 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.02 s.
Mon Jul 04 19:39:24.542 CEST 2022: Structure is used: true
Mon Jul 04 19:39:24.546 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/E8_EUOS_Plate08_E8/1/E8_EUOS_Plate08_E8-17717b40-78a4-4067-85e5-cdcb64c744e2.mol
Mon Jul 04 19:39:24.548 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.11 s.
Mon Jul 04 19:39:24.554 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Mon Jul 04 19:39:24.557 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon Jul 04 19:39:24.561 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon Jul 04 19:39:24.562 CEST 2022: Spectrum is not 13C decoupled.
Mon Jul 04 19:39:24.565 CEST 2022: Spectrum does not contain ERETIC signal.
Mon Jul 04 19:39:24.567 CEST 2022: Spectrum is suppressed.
Mon Jul 04 19:39:24.570 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Mon Jul 04 19:39:24.574 CEST 2022: Suppression frequencies at: 4.769 
Mon Jul 04 19:39:24.577 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Mon Jul 04 19:39:24.581 CEST 2022: Expected impurity: TMS
Mon Jul 04 19:39:24.583 CEST 2022: Expected impurity: DMSO_D5
Mon Jul 04 19:39:24.586 CEST 2022: Expected impurity: CustomImpurity [isActive=true, identifier=DMSO, protonShiftLimitAPpm=2.7, protonShiftLimitBPpm=2.66, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Mon Jul 04 19:39:24.588 CEST 2022: Expected impurity: CustomImpurity [isActive=true, identifier=DSS, protonShiftLimitAPpm=-0.01, protonShiftLimitBPpm=0.01, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Mon Jul 04 19:39:24.591 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Mon Jul 04 19:39:24.593 CEST 2022: RMSD noise: 18829807.023 (10.908/10.408)
Mon Jul 04 19:39:24.596 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Mon Jul 04 19:39:24.599 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon Jul 04 19:39:24.603 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon Jul 04 19:39:24.629 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Mon Jul 04 19:39:24.922 CEST 2022: Number of Peaks: (268, 38)
Mon Jul 04 19:39:24.926 CEST 2022: Elapsed time for evaluation (PP Suite): 0.29 s.
Mon Jul 04 19:39:24.929 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon Jul 04 19:39:24.987 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.06 s.
Mon Jul 04 19:39:25.008 CEST 2022: Signal-to-Noise ratio: 7234.79 (3.624 ppm)
Mon Jul 04 19:39:25.012 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Mon Jul 04 19:39:25.015 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 19:39:25.017 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.47 s.
Mon Jul 04 19:39:25.379 CEST 2022: Number of Multiplets: 635
Mon Jul 04 19:39:25.382 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.36 s.
Mon Jul 04 19:39:25.557 CEST 2022: Number of Peak Cluster: 41
Mon Jul 04 19:39:25.564 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.18 s.
Mon Jul 04 19:39:25.590 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.02 s.
Mon Jul 04 19:39:25.988 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.39 s.
Mon Jul 04 19:39:26.000 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.01 s.
Mon Jul 04 19:39:26.006 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon Jul 04 19:39:26.015 CEST 2022: Number of consistent PNS: 6
Mon Jul 04 19:39:26.018 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.01 s.
Mon Jul 04 19:39:26.022 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon Jul 04 19:39:28.202 CEST 2022: No AssignmentSolution for pns 5.045882921802614E-13
java.util.NoSuchElementException: null
	at java.util.TreeMap.key(TreeMap.java:1327) ~[?:1.8.0_265]
	at java.util.TreeMap.firstKey(TreeMap.java:290) ~[?:1.8.0_265]
	at java.util.TreeSet.first(TreeSet.java:394) ~[?:1.8.0_265]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:224) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.simulatedAnnealingAlgorithm(AssignmentSeekerSimulatedAnnealing.java:136) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:93) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:359) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:285) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:238) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:107) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:94) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:418) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:332) [sq1h-4.1.3.jar:?]
	at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:182) [sq1h-4.1.3.jar:?]
	at sun.reflect.GeneratedMethodAccessor38.invoke(Unknown Source) ~[?:?]
	at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) ~[?:1.8.0_265]
	at java.lang.reflect.Method.invoke(Method.java:498) ~[?:1.8.0_265]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:646) [top_base-4.1.3.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:563) [top_base-4.1.3.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:521) [top_base-4.1.3.jar:?]
	at de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) [top_base-4.1.3.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:224)
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:136)
de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:93)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:359)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:285)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:238)
de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:107)
de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:94)
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:418)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:332)
de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:182)
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:646)
de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:563)
de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:521)
de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494)
Mon Jul 04 19:39:29.677 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 3.65 s.
Mon Jul 04 19:39:30.797 CEST 2022: Elapsed time for evaluation (IN Suite): 1.12 s.
Mon Jul 04 19:39:30.852 CEST 2022: CMC-assist project state: AutoConsistent
Mon Jul 04 19:39:30.856 CEST 2022: Impurity 13C satellite filter active!
Mon Jul 04 19:39:31.247 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.45 s.
Mon Jul 04 19:39:31.255 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 19:39:31.258 CEST 2022: CMC-q finished in 7.18 s.
