Mon Jul 04 16:28:20.163 CEST 2022: Starting CMC-q package (b:17) with command cmcq assistant analysis
Mon Jul 04 16:28:20.165 CEST 2022: Analysing data set: E:\TopSpin4.0.8\data\EU_Openscreen\CMCq\CMCq\nmr\Consistent\C10_OS_Plate012_C10\1\pdata\1
Mon Jul 04 16:28:20.173 CEST 2022: Solvent of PROTON is unknown - set to: POLYSOLV
Mon Jul 04 16:28:20.177 CEST 2022: TD: 32768 SI: 65536 SW: 16.028
Mon Jul 04 16:28:20.180 CEST 2022: PT/PPM: 4088.7212 PT/Hz: 6.8157
Mon Jul 04 16:28:20.220 CEST 2022: No HSQC data available
Mon Jul 04 16:28:20.231 CEST 2022: No C13 data available
Mon Jul 04 16:28:20.241 CEST 2022: No HMBC data available
Mon Jul 04 16:28:20.249 CEST 2022: Elapsed time for evaluation (XD Suite): 0.00 s.
Mon Jul 04 16:28:20.271 CEST 2022: Elapsed time for evaluation (SPD Suite): 0.02 s.
Mon Jul 04 16:28:20.381 CEST 2022: Structure is used: true
Mon Jul 04 16:28:20.390 CEST 2022: MOL-File E:/TopSpin4.0.8/data/EU_Openscreen/CMCq/CMCq/nmr/Consistent/C10_OS_Plate012_C10/1/C10_OS_Plate12_C10-1dc9a78f-5bd9-4e5a-9c34-d9fc8ea783b1.mol
Mon Jul 04 16:28:20.406 CEST 2022: Elapsed time for evaluation (STD Suite - BCH): 0.13 s.
Mon Jul 04 16:28:20.417 CEST 2022: Initial check warning: SR is not equal to zero; this might not be intended!
Mon Jul 04 16:28:20.420 CEST 2022: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon Jul 04 16:28:20.423 CEST 2022: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon Jul 04 16:28:20.425 CEST 2022: Spectrum is not 13C decoupled.
Mon Jul 04 16:28:20.428 CEST 2022: Spectrum does not contain ERETIC signal.
Mon Jul 04 16:28:20.430 CEST 2022: Spectrum is suppressed.
Mon Jul 04 16:28:20.432 CEST 2022: Elapsed time for evaluation (SPT Suite): 0.01 s.
Mon Jul 04 16:28:20.437 CEST 2022: Suppression frequencies at: 4.654 
Mon Jul 04 16:28:20.439 CEST 2022: Elapsed time for evaluation (SFF Suite): 0.00 s.
Mon Jul 04 16:28:20.442 CEST 2022: Expected impurity: TMS
Mon Jul 04 16:28:20.445 CEST 2022: Expected impurity: DMSO_D5
Mon Jul 04 16:28:20.447 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 16:28:20.449 CEST 2022: Elapsed time for evaluation (IMR Suite): 0.01 s.
Mon Jul 04 16:28:20.452 CEST 2022: RMSD noise: 28345388.512 (-2.860/-3.359)
Mon Jul 04 16:28:20.454 CEST 2022: Elapsed time for evaluation (ND Suite): 0.00 s.
Mon Jul 04 16:28:20.457 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon Jul 04 16:28:20.461 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon Jul 04 16:28:20.485 CEST 2022: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.02 s.
Mon Jul 04 16:28:20.563 CEST 2022: Number of Peaks: (62, 22)
Mon Jul 04 16:28:20.566 CEST 2022: Elapsed time for evaluation (PP Suite): 0.08 s.
Mon Jul 04 16:28:20.569 CEST 2022: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon Jul 04 16:28:20.654 CEST 2022: Elapsed time for evaluation (SAR Suite): 0.08 s.
Mon Jul 04 16:28:20.657 CEST 2022: Signal-to-Noise ratio: 1506.16 (5.569 ppm)
Mon Jul 04 16:28:20.660 CEST 2022: Elapsed time for evaluation (SND Suite): 0.00 s.
Mon Jul 04 16:28:20.662 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:28:20.665 CEST 2022: Elapsed time for evaluation (PRE Suite): 0.26 s.
Mon Jul 04 16:28:20.677 CEST 2022: Number of Multiplets: 92
Mon Jul 04 16:28:20.680 CEST 2022: Elapsed time for evaluation (MMG Suite): 0.01 s.
Mon Jul 04 16:28:20.727 CEST 2022: Number of Peak Cluster: 29
Mon Jul 04 16:28:20.734 CEST 2022: Elapsed time for evaluation (PCG Suite): 0.05 s.
Mon Jul 04 16:28:20.741 CEST 2022: Elapsed time for evaluation (IMSO Suite): 0.00 s.
Mon Jul 04 16:28:20.868 CEST 2022: Elapsed time for evaluation (SMOOTH Suite): 0.12 s.
Mon Jul 04 16:28:20.875 CEST 2022: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.00 s.
Mon Jul 04 16:28:20.880 CEST 2022: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon Jul 04 16:28:20.884 CEST 2022: Number of consistent PNS: 6
Mon Jul 04 16:28:20.887 CEST 2022: Elapsed time for evaluation (PNS Suite): 0.00 s.
Mon Jul 04 16:28:20.890 CEST 2022: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon Jul 04 16:28:20.962 CEST 2022: No AssignmentSolution for pns 1.6694254663080977E-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.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.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.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 16:28:21.303 CEST 2022: No AssignmentSolution for pns 1.7727691399951732E-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.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.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.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 16:28:21.488 CEST 2022: Elapsed time for evaluation (ASSIGN Suite): 0.60 s.
Mon Jul 04 16:28:22.739 CEST 2022: Elapsed time for evaluation (IN Suite): 1.25 s.
Mon Jul 04 16:28:22.788 CEST 2022: CMC-assist project state: AutoConsistent
Mon Jul 04 16:28:23.124 CEST 2022: Elapsed time for evaluation (FIN Suite): 0.38 s.
Mon Jul 04 16:28:23.128 CEST 2022: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon Jul 04 16:28:23.130 CEST 2022: CMC-q finished in 2.97 s.
