Mon Jul 04 19:37:39.654 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Mon Jul 04 19:37:39.657 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\G5_EUOS_Plate08_G5\1\pdata\1
Mon Jul 04 19:37:39.664 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Mon Jul 04 19:37:39.668 CEST 2022: TD: 32768 SI: 65536 SW: 13.663
Mon Jul 04 19:37:39.671 CEST 2022: PT/PPM: 4796.3850 PT/Hz: 7.9953
Mon Jul 04 19:37:40.760 CEST 2022: No HSQC data available
Mon Jul 04 19:37:40.777 CEST 2022: No C13 data available
Mon Jul 04 19:37:40.795 CEST 2022: No HMBC data available
Mon Jul 04 19:37:41.018 CEST 2022: Elapsed time for evaluation (XD Suite): 0.22 s.
Mon Jul 04 19:37:42.357 CEST 2022: Elapsed time for evaluation (SPD Suite): 1.33 s.
Mon Jul 04 19:37:42.505 CEST 2022: Structure is used: true
Mon Jul 04 19:37:42.508 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/G5_EUOS_Plate08_G5/1/G5_EUOS_Plate08_G5-07575d7a-88e0-48ed-b5b7-9e2c5506b5fe.mol
Mon Jul 04 19:37:42.511 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.15 s.
Mon Jul 04 19:37:42.518 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Mon Jul 04 19:37:42.521 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon Jul 04 19:37:42.524 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon Jul 04 19:37:42.527 CEST 2022: Spectrum is not 13C decoupled.
Mon Jul 04 19:37:42.530 CEST 2022: Spectrum does not contain ERETIC signal.
Mon Jul 04 19:37:42.533 CEST 2022: Spectrum is suppressed.
Mon Jul 04 19:37:42.536 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Mon Jul 04 19:37:42.540 CEST 2022: Suppression frequencies at: 4.769 
Mon Jul 04 19:37:42.543 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Mon Jul 04 19:37:42.546 CEST 2022: Expected impurity: TMS
Mon Jul 04 19:37:42.549 CEST 2022: Expected impurity: DMSO_D5
Mon Jul 04 19:37:42.551 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 19:37:42.554 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 19:37:42.556 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Mon Jul 04 19:37:42.559 CEST 2022: RMSD noise: 18763155.062 (-0.870/-1.370)
Mon Jul 04 19:37:42.562 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Mon Jul 04 19:37:42.565 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon Jul 04 19:37:42.569 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon Jul 04 19:37:42.594 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Mon Jul 04 19:37:42.885 CEST 2022: Number of Peaks: (252, 48)
Mon Jul 04 19:37:42.906 CEST 2022: Elapsed time for evaluation (PP Suite): 0.31 s.
Mon Jul 04 19:37:42.909 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon Jul 04 19:37:43.168 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.26 s.
Mon Jul 04 19:37:43.171 CEST 2022: Signal-to-Noise ratio: 18657.59 (0.937 ppm)
Mon Jul 04 19:37:43.174 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Mon Jul 04 19:37:43.177 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 19:37:43.179 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.67 s.
Mon Jul 04 19:37:44.116 CEST 2022: Number of Multiplets: 650
Mon Jul 04 19:37:44.121 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.94 s.
Mon Jul 04 19:37:44.285 CEST 2022: Number of Peak Cluster: 30
Mon Jul 04 19:37:44.290 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.17 s.
Mon Jul 04 19:37:44.318 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.03 s.
Mon Jul 04 19:37:44.810 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.49 s.
Mon Jul 04 19:37:44.827 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.01 s.
Mon Jul 04 19:37:44.832 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon Jul 04 19:37:44.841 CEST 2022: Number of consistent PNS: 6
Mon Jul 04 19:37:44.844 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.01 s.
Mon Jul 04 19:37:45.836 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.99 s.
Mon Jul 04 19:37:47.463 CEST 2022: No AssignmentSolution for pns 4.590927073517684E-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 19:37:47.992 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 2.15 s.
Mon Jul 04 19:37:49.827 CEST 2022: Elapsed time for evaluation (IN Suite): 1.83 s.
Mon Jul 04 19:37:49.884 CEST 2022: CMC-assist project state: AutoConsistent
Mon Jul 04 19:37:49.888 CEST 2022: Impurity 13C satellite filter active!
Mon Jul 04 19:37:50.306 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.48 s.
Mon Jul 04 19:37:50.309 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 19:37:50.312 CEST 2022: CMC-q finished in 10.66 s.
