Mon Jul 04 19:39:39.998 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Mon Jul 04 19:39:40.001 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\G8_EUOS_Plate08_G8\1\pdata\1
Mon Jul 04 19:39:40.008 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Mon Jul 04 19:39:40.012 CEST 2022: TD: 32768 SI: 65536 SW: 13.663
Mon Jul 04 19:39:40.015 CEST 2022: PT/PPM: 4796.3850 PT/Hz: 7.9953
Mon Jul 04 19:39:40.444 CEST 2022: No HSQC data available
Mon Jul 04 19:39:40.458 CEST 2022: No C13 data available
Mon Jul 04 19:39:40.470 CEST 2022: No HMBC data available
Mon Jul 04 19:39:40.482 CEST 2022: Elapsed time for evaluation (XD Suite): 0.01 s.
Mon Jul 04 19:39:40.711 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.23 s.
Mon Jul 04 19:39:40.803 CEST 2022: Structure is used: true
Mon Jul 04 19:39:40.806 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/G8_EUOS_Plate08_G8/1/G8_EUOS_Plate08_G8-7ad29fb7-9539-44eb-bf84-29fb45cd558d.mol
Mon Jul 04 19:39:40.808 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.09 s.
Mon Jul 04 19:39:40.815 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Mon Jul 04 19:39:40.818 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon Jul 04 19:39:40.821 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon Jul 04 19:39:40.824 CEST 2022: Spectrum is not 13C decoupled.
Mon Jul 04 19:39:40.826 CEST 2022: Spectrum does not contain ERETIC signal.
Mon Jul 04 19:39:40.829 CEST 2022: Spectrum is suppressed.
Mon Jul 04 19:39:40.832 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Mon Jul 04 19:39:40.837 CEST 2022: Suppression frequencies at: 4.770 
Mon Jul 04 19:39:40.840 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.01 s.
Mon Jul 04 19:39:40.843 CEST 2022: Expected impurity: TMS
Mon Jul 04 19:39:40.846 CEST 2022: Expected impurity: DMSO_D5
Mon Jul 04 19:39:40.849 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 19:39:40.851 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 19:39:40.853 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Mon Jul 04 19:39:40.856 CEST 2022: RMSD noise: 17848428.515 (-1.562/-2.062)
Mon Jul 04 19:39:40.859 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Mon Jul 04 19:39:40.863 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon Jul 04 19:39:40.867 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon Jul 04 19:39:40.892 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Mon Jul 04 19:39:41.084 CEST 2022: Number of Peaks: (184, 8)
Mon Jul 04 19:39:41.110 CEST 2022: Elapsed time for evaluation (PP Suite): 0.21 s.
Mon Jul 04 19:39:41.112 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon Jul 04 19:39:41.144 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.03 s.
Mon Jul 04 19:39:41.148 CEST 2022: Signal-to-Noise ratio: 4167.72 (4.199 ppm)
Mon Jul 04 19:39:41.151 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Mon Jul 04 19:39:41.153 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 19:39:41.156 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.34 s.
Mon Jul 04 19:39:41.216 CEST 2022: Number of Multiplets: 279
Mon Jul 04 19:39:41.219 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.06 s.
Mon Jul 04 19:39:41.358 CEST 2022: Number of Peak Cluster: 56
Mon Jul 04 19:39:41.364 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.14 s.
Mon Jul 04 19:39:41.389 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.02 s.
Mon Jul 04 19:39:41.653 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.26 s.
Mon Jul 04 19:39:41.667 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.01 s.
Mon Jul 04 19:39:41.675 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon Jul 04 19:39:41.680 CEST 2022: Number of consistent PNS: 3
Mon Jul 04 19:39:41.683 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.00 s.
Mon Jul 04 19:39:41.686 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon Jul 04 19:39:41.691 CEST 2022: No AssignmentSolution for pns 2.1004646098684953E-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.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:373) [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.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:373)
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 19:39:41.697 CEST 2022: No AssignmentSolution for pns 3.150696914802743E-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.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:373) [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.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:373)
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 19:39:41.703 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 0.01 s.
Mon Jul 04 19:39:41.711 CEST 2022: Elapsed time for evaluation (IN Suite): 0.01 s.
Mon Jul 04 19:39:41.769 CEST 2022: CMC-assist project state: AutoConsistent
Mon Jul 04 19:39:41.773 CEST 2022: Impurity 13C satellite filter active!
Mon Jul 04 19:39:42.152 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.44 s.
Mon Jul 04 19:39:42.155 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 19:39:42.158 CEST 2022: CMC-q finished in 2.16 s.
