Tue Jul 05 12:13:25.561 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Tue Jul 05 12:13:25.564 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\A5_EUOS_Plate10_A5\1\pdata\1
Tue Jul 05 12:13:25.571 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Tue Jul 05 12:13:25.575 CEST 2022: TD: 32768 SI: 65536 SW: 13.663
Tue Jul 05 12:13:25.578 CEST 2022: PT/PPM: 4796.3850 PT/Hz: 7.9953
Tue Jul 05 12:13:25.815 CEST 2022: No HSQC data available
Tue Jul 05 12:13:25.827 CEST 2022: No C13 data available
Tue Jul 05 12:13:25.839 CEST 2022: No HMBC data available
Tue Jul 05 12:13:25.847 CEST 2022: Elapsed time for evaluation (XD Suite): 0.01 s.
Tue Jul 05 12:13:25.868 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.02 s.
Tue Jul 05 12:13:26.039 CEST 2022: Structure is used: true
Tue Jul 05 12:13:26.042 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/A5_EUOS_Plate10_A5/1/A5_EUOS_Plate10_A5-4f803007-27bd-4697-95b4-e6554982d1b1.mol
Tue Jul 05 12:13:26.044 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.17 s.
Tue Jul 05 12:13:26.073 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Tue Jul 05 12:13:26.075 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.03 s.
Tue Jul 05 12:13:26.078 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Tue Jul 05 12:13:26.081 CEST 2022: Spectrum is not 13C decoupled.
Tue Jul 05 12:13:26.084 CEST 2022: Spectrum does not contain ERETIC signal.
Tue Jul 05 12:13:26.086 CEST 2022: Spectrum is suppressed.
Tue Jul 05 12:13:26.088 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Tue Jul 05 12:13:26.093 CEST 2022: Suppression frequencies at: 4.661 
Tue Jul 05 12:13:26.096 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Tue Jul 05 12:13:26.099 CEST 2022: Expected impurity: TMS
Tue Jul 05 12:13:26.101 CEST 2022: Expected impurity: DMSO_D5
Tue Jul 05 12:13:26.104 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 12:13:26.107 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 12:13:26.109 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Tue Jul 05 12:13:26.111 CEST 2022: RMSD noise: 18698082.334 (5.951/5.451)
Tue Jul 05 12:13:26.114 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Tue Jul 05 12:13:26.117 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Tue Jul 05 12:13:26.121 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Tue Jul 05 12:13:26.144 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Tue Jul 05 12:13:26.251 CEST 2022: Number of Peaks: (91, 16)
Tue Jul 05 12:13:26.279 CEST 2022: Elapsed time for evaluation (PP Suite): 0.13 s.
Tue Jul 05 12:13:26.281 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Tue Jul 05 12:13:26.308 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.02 s.
Tue Jul 05 12:13:26.311 CEST 2022: Signal-to-Noise ratio: 5294.84 (1.091 ppm)
Tue Jul 05 12:13:26.314 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Tue Jul 05 12:13:26.316 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Tue Jul 05 12:13:26.319 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.27 s.
Tue Jul 05 12:13:26.347 CEST 2022: Number of Multiplets: 173
Tue Jul 05 12:13:26.350 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.03 s.
Tue Jul 05 12:13:26.405 CEST 2022: Number of Peak Cluster: 27
Tue Jul 05 12:13:26.411 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.06 s.
Tue Jul 05 12:13:26.441 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.03 s.
Tue Jul 05 12:13:26.593 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.15 s.
Tue Jul 05 12:13:26.603 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.01 s.
Tue Jul 05 12:13:26.608 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Tue Jul 05 12:13:26.613 CEST 2022: Number of consistent PNS: 3
Tue Jul 05 12:13:26.615 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.00 s.
Tue Jul 05 12:13:26.618 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Tue Jul 05 12:13:26.703 CEST 2022: No AssignmentSolution for pns 2.0273888050930755E-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 12:13:26.999 CEST 2022: No AssignmentSolution for pns 2.2568972506274745E-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 12:13:27.170 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 0.55 s.
Tue Jul 05 12:13:27.957 CEST 2022: Elapsed time for evaluation (BU Suite): 0.78 s.
Tue Jul 05 12:13:28.005 CEST 2022: CMC-assist project state: AutoInconsistent
Tue Jul 05 12:13:28.008 CEST 2022: INCONSISTENT: No or only invalid AssignmentSolutions.
Tue Jul 05 12:13:28.365 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.41 s.
Tue Jul 05 12:13:28.368 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Tue Jul 05 12:13:28.370 CEST 2022: CMC-q finished in 2.81 s.
