Tue Jul 05 12:06:37.491 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Tue Jul 05 12:06:37.494 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\A11_OS_Plate04_A11\1\pdata\1
Tue Jul 05 12:06:37.501 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Tue Jul 05 12:06:37.505 CEST 2022: TD: 32768 SI: 65536 SW: 13.663
Tue Jul 05 12:06:37.508 CEST 2022: PT/PPM: 4796.3850 PT/Hz: 7.9953
Tue Jul 05 12:06:37.550 CEST 2022: No HSQC data available
Tue Jul 05 12:06:37.568 CEST 2022: No C13 data available
Tue Jul 05 12:06:37.584 CEST 2022: No HMBC data available
Tue Jul 05 12:06:37.592 CEST 2022: Elapsed time for evaluation (XD Suite): 0.00 s.
Tue Jul 05 12:06:37.614 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.02 s.
Tue Jul 05 12:06:37.819 CEST 2022: Structure is used: true
Tue Jul 05 12:06:37.839 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/A11_OS_Plate04_A11/1/E1_EUOS_Remeasure_E1-4786a7ed-d6ab-4a56-9097-5eb20a8ba95a.mol
Tue Jul 05 12:06:37.842 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.23 s.
Tue Jul 05 12:06:37.855 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Tue Jul 05 12:06:37.857 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.01 s.
Tue Jul 05 12:06:37.860 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Tue Jul 05 12:06:37.862 CEST 2022: Spectrum is not 13C decoupled.
Tue Jul 05 12:06:37.865 CEST 2022: Spectrum does not contain ERETIC signal.
Tue Jul 05 12:06:37.867 CEST 2022: Spectrum is suppressed.
Tue Jul 05 12:06:37.870 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Tue Jul 05 12:06:37.875 CEST 2022: Suppression frequencies at: 4.661 
Tue Jul 05 12:06:37.878 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.01 s.
Tue Jul 05 12:06:37.882 CEST 2022: Expected impurity: TMS
Tue Jul 05 12:06:37.884 CEST 2022: Expected impurity: DMSO_D5
Tue Jul 05 12:06:37.886 CEST 2022: Expected impurity: CustomImpurity [isActive=true, identifier=DMSO, protonShiftLimitAPpm=2.6, protonShiftLimitBPpm=2.54, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Tue Jul 05 12:06:37.889 CEST 2022: Expected impurity: CustomImpurity [isActive=true, identifier=DSS, protonShiftLimitAPpm=-0.5, protonShiftLimitBPpm=0.1, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0]
Tue Jul 05 12:06:37.892 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Tue Jul 05 12:06:37.894 CEST 2022: RMSD noise: 19797587.321 (9.415/8.915)
Tue Jul 05 12:06:37.897 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Tue Jul 05 12:06:37.900 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Tue Jul 05 12:06:37.904 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Tue Jul 05 12:06:37.929 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Tue Jul 05 12:06:38.142 CEST 2022: Number of Peaks: (171, 22)
Tue Jul 05 12:06:38.146 CEST 2022: Elapsed time for evaluation (PP Suite): 0.21 s.
Tue Jul 05 12:06:38.148 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Tue Jul 05 12:06:38.186 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.03 s.
Tue Jul 05 12:06:38.189 CEST 2022: Signal-to-Noise ratio: 1942.22 (1.056 ppm)
Tue Jul 05 12:06:38.193 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Tue Jul 05 12:06:38.195 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Tue Jul 05 12:06:38.198 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.35 s.
Tue Jul 05 12:06:38.555 CEST 2022: Number of Multiplets: 436
Tue Jul 05 12:06:38.567 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.37 s.
Tue Jul 05 12:06:38.661 CEST 2022: Number of Peak Cluster: 23
Tue Jul 05 12:06:38.667 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.10 s.
Tue Jul 05 12:06:38.717 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.05 s.
Tue Jul 05 12:06:39.103 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.38 s.
Tue Jul 05 12:06:39.124 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.02 s.
Tue Jul 05 12:06:39.131 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Tue Jul 05 12:06:39.350 CEST 2022: Number of consistent PNS: 3
Tue Jul 05 12:06:39.354 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.22 s.
Tue Jul 05 12:06:39.413 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.06 s.
Tue Jul 05 12:06:41.056 CEST 2022: No AssignmentSolution for pns 2.3561784922569813E-12
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.GeneratedMethodAccessor39.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.GeneratedMethodAccessor39.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)
Tue Jul 05 12:06:43.975 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 4.56 s.
Tue Jul 05 12:06:45.814 CEST 2022: Elapsed time for evaluation (IN Suite): 1.84 s.
Tue Jul 05 12:06:45.868 CEST 2022: CMC-assist project state: AutoConsistent
Tue Jul 05 12:06:45.872 CEST 2022: Impurity 13C satellite filter active!
Tue Jul 05 12:06:46.588 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.77 s.
Tue Jul 05 12:06:46.591 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Tue Jul 05 12:06:46.593 CEST 2022: CMC-q finished in 9.10 s.
