Mon Jul 04 16:47:43.789 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Mon Jul 04 16:47:43.792 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\B6_OS_Plate05_B6\1\pdata\1
Mon Jul 04 16:47:43.800 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Mon Jul 04 16:47:43.803 CEST 2022: TD: 32768 SI: 65536 SW: 16.028
Mon Jul 04 16:47:43.806 CEST 2022: PT/PPM: 4088.7212 PT/Hz: 6.8157
Mon Jul 04 16:47:43.852 CEST 2022: No HSQC data available
Mon Jul 04 16:47:43.866 CEST 2022: No C13 data available
Mon Jul 04 16:47:43.879 CEST 2022: No HMBC data available
Mon Jul 04 16:47:43.886 CEST 2022: Elapsed time for evaluation (XD Suite): 0.00 s.
Mon Jul 04 16:47:43.907 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.02 s.
Mon Jul 04 16:47:44.051 CEST 2022: Structure is used: true
Mon Jul 04 16:47:44.076 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/B6_OS_Plate05_B6/1/6_OS_Plate05_B6.mol
Mon Jul 04 16:47:44.078 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.17 s.
Mon Jul 04 16:47:44.090 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Mon Jul 04 16:47:44.092 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon Jul 04 16:47:44.095 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon Jul 04 16:47:44.098 CEST 2022: Spectrum is not 13C decoupled.
Mon Jul 04 16:47:44.101 CEST 2022: Spectrum does not contain ERETIC signal.
Mon Jul 04 16:47:44.103 CEST 2022: Spectrum is suppressed.
Mon Jul 04 16:47:44.105 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Mon Jul 04 16:47:44.110 CEST 2022: Suppression frequencies at: 4.654 
Mon Jul 04 16:47:44.112 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Mon Jul 04 16:47:44.115 CEST 2022: Expected impurity: TMS
Mon Jul 04 16:47:44.117 CEST 2022: Expected impurity: DMSO_D5
Mon Jul 04 16:47:44.119 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]
Mon Jul 04 16:47:44.122 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Mon Jul 04 16:47:44.124 CEST 2022: RMSD noise: 30039816.547 (-0.405/-0.905)
Mon Jul 04 16:47:44.127 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Mon Jul 04 16:47:44.130 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon Jul 04 16:47:44.134 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon Jul 04 16:47:44.157 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Mon Jul 04 16:47:44.265 CEST 2022: Number of Peaks: (112, 9)
Mon Jul 04 16:47:44.268 CEST 2022: Elapsed time for evaluation (PP Suite): 0.11 s.
Mon Jul 04 16:47:44.271 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon Jul 04 16:47:44.283 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.01 s.
Mon Jul 04 16:47:44.286 CEST 2022: Signal-to-Noise ratio: 1702.00 (4.019 ppm)
Mon Jul 04 16:47:44.289 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Mon Jul 04 16:47:44.291 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:47:44.294 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.21 s.
Mon Jul 04 16:47:44.318 CEST 2022: Number of Multiplets: 172
Mon Jul 04 16:47:44.321 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.02 s.
Mon Jul 04 16:47:44.537 CEST 2022: Number of Peak Cluster: 35
Mon Jul 04 16:47:44.543 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.22 s.
Mon Jul 04 16:47:44.551 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.01 s.
Mon Jul 04 16:47:44.712 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.16 s.
Mon Jul 04 16:47:44.723 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.01 s.
Mon Jul 04 16:47:44.728 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon Jul 04 16:47:44.732 CEST 2022: Number of consistent PNS: 1
Mon Jul 04 16:47:44.734 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.00 s.
Mon Jul 04 16:47:44.737 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon Jul 04 16:47:44.756 CEST 2022: No AssignmentSolution for pns 8.589726133387984E-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.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.GeneratedMethodAccessor47.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.GeneratedMethodAccessor47.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 16:47:44.761 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 0.02 s.
Mon Jul 04 16:47:45.711 CEST 2022: Elapsed time for evaluation (BU Suite): 0.95 s.
Mon Jul 04 16:47:45.774 CEST 2022: CMC-assist project state: AutoInconsistent
Mon Jul 04 16:47:45.777 CEST 2022: INCONSISTENT: No or only invalid AssignmentSolutions.
Mon Jul 04 16:47:46.142 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.43 s.
Mon Jul 04 16:47:46.145 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:47:46.148 CEST 2022: CMC-q finished in 2.36 s.
