Mon May 06 22:38:35.460 CEST 2019: Starting CMC-q package (b:143) with command cmcq assistant analysis Mon May 06 22:38:35.460 CEST 2019: Analysing data set: C:\data\iNEXT-G2\nmr\iNEXT_G2_Plate7\8\pdata\1 Mon May 06 22:38:35.482 CEST 2019: Solvent of PROTON: H2O Mon May 06 22:38:35.498 CEST 2019: TD: 32768 SI: 65536 SW: 12.016 Mon May 06 22:38:35.498 CEST 2019: PT/PPM: 5454.0825 PT/Hz: 9.0876 Mon May 06 22:38:35.529 CEST 2019: No HSQC data available Mon May 06 22:38:35.545 CEST 2019: No C13 data available Mon May 06 22:38:35.576 CEST 2019: No HMBC data available Mon May 06 22:38:35.583 CEST 2019: Elapsed time for evaluation (XD Suite): 0.00 s. Mon May 06 22:38:35.635 CEST 2019: Elapsed time for evaluation (SPD Suite): 0.04 s. Mon May 06 22:38:36.100 CEST 2019: Structure is used: true Mon May 06 22:38:36.115 CEST 2019: MOL-File C:/data/iNEXT-G2/nmr/iNEXT_G2_Plate7/8/A08.mol Mon May 06 22:38:36.115 CEST 2019: Elapsed time for evaluation (STD Suite - BCH): 0.48 s. Mon May 06 22:38:36.131 CEST 2019: Elapsed time for evaluation (ICH Suite): 0.01 s. Mon May 06 22:38:36.146 CEST 2019: Elapsed time for evaluation (EFCH Suite): 0.00 s. Mon May 06 22:38:36.162 CEST 2019: Spectrum is not 13C decoupled. Mon May 06 22:38:36.162 CEST 2019: Spectrum does not contain ERETIC signal. Mon May 06 22:38:36.184 CEST 2019: Spectrum is suppressed. Mon May 06 22:38:36.184 CEST 2019: Elapsed time for evaluation (SPT Suite): 0.03 s. Mon May 06 22:38:36.200 CEST 2019: Suppression frequencies at: 4.650 Mon May 06 22:38:36.215 CEST 2019: Elapsed time for evaluation (SFF Suite): 0.01 s. Mon May 06 22:38:36.231 CEST 2019: Expected impurity: TSP Mon May 06 22:38:36.231 CEST 2019: Expected impurity: DMSO_D5 Mon May 06 22:38:36.247 CEST 2019: Expected impurity: CustomImpurity [isActive=true, identifier=Imp1, protonShiftLimitAPpm=2.4, protonShiftLimitBPpm=2.5, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0] Mon May 06 22:38:36.247 CEST 2019: Expected impurity: CustomImpurity [isActive=true, identifier=Imp2, protonShiftLimitAPpm=2.7, protonShiftLimitBPpm=2.76, protonMultiplicity=other, protonCouplingHz=[], protonNumber=0, carbonShiftLimitAPpm=-100.0, carbonShiftLimitBPpm=-100.0, carbonNumber=0] Mon May 06 22:38:36.262 CEST 2019: Elapsed time for evaluation (IMR Suite): 0.04 s. Mon May 06 22:38:36.278 CEST 2019: RMSD noise: 656.659 (2.221/1.721) Mon May 06 22:38:36.285 CEST 2019: Elapsed time for evaluation (ND Suite): 0.01 s. Mon May 06 22:38:36.302 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.01 s. Mon May 06 22:38:36.333 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.02 s. Mon May 06 22:38:36.416 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.04 s. Mon May 06 22:38:36.601 CEST 2019: Number of Peaks: (40, 13) Mon May 06 22:38:36.601 CEST 2019: Elapsed time for evaluation (PP Suite): 0.19 s. Mon May 06 22:38:36.616 CEST 2019: Elapsed time for evaluation (EPF Suite): 0.00 s. Mon May 06 22:38:36.632 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s. Mon May 06 22:38:36.632 CEST 2019: Signal-to-Noise ratio: 1595.92 (8.579 ppm) Mon May 06 22:38:36.648 CEST 2019: Elapsed time for evaluation (SND Suite): 0.01 s. Mon May 06 22:38:36.663 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s. Mon May 06 22:38:36.663 CEST 2019: Elapsed time for evaluation (PRE Suite): 0.54 s. Mon May 06 22:38:36.717 CEST 2019: Number of Multiplets: 111 Mon May 06 22:38:36.732 CEST 2019: Elapsed time for evaluation (MMG Suite): 0.05 s. Mon May 06 22:38:36.801 CEST 2019: Number of Peak Cluster: 13 Mon May 06 22:38:36.817 CEST 2019: Elapsed time for evaluation (PCG Suite): 0.08 s. Mon May 06 22:38:36.886 CEST 2019: Elapsed time for evaluation (IMSO Suite): 0.06 s. Mon May 06 22:38:37.250 CEST 2019: Elapsed time for evaluation (SMOOTH Suite): 0.34 s. Mon May 06 22:38:37.268 CEST 2019: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.01 s. Mon May 06 22:38:37.280 CEST 2019: Elapsed time for evaluation (PE Suite): 0.00 s. Mon May 06 22:38:37.288 CEST 2019: Number of consistent PNS: 3 Mon May 06 22:38:37.308 CEST 2019: Elapsed time for evaluation (PNS Suite): 0.02 s. Mon May 06 22:38:37.321 CEST 2019: Elapsed time for evaluation (PS Suite - MP): 0.00 s. Mon May 06 22:38:37.778 CEST 2019: No AssignmentSolution for pns 1.0760515052742225E-7 java.util.NoSuchElementException: null at java.util.TreeMap.key(TreeMap.java:1327) ~[?:1.8.0_192] at java.util.TreeMap.firstKey(TreeMap.java:290) ~[?:1.8.0_192] at java.util.TreeSet.first(TreeSet.java:394) ~[?:1.8.0_192] at de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:220) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:369) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:403) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169) [sq1h-3.6.1.jar:?] at sun.reflect.GeneratedMethodAccessor62.invoke(Unknown Source) ~[?:?] at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) ~[?:1.8.0_192] at java.lang.reflect.Method.invoke(Method.java:498) ~[?:1.8.0_192] at de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:652) [top_base-3.6.1.jar:?] at de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561) [top_base-3.6.1.jar:?] at de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518) [top_base-3.6.1.jar:?] at de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) [top_base-3.6.1.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:220) 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:369) de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281) de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234) de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103) de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90) 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:403) de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317) de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169) sun.reflect.GeneratedMethodAccessor62.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:652) de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561) de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518) de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) Mon May 06 22:38:38.091 CEST 2019: No AssignmentSolution for pns 8.716820867313208E-8 java.util.NoSuchElementException: null at java.util.TreeMap.key(TreeMap.java:1327) ~[?:1.8.0_192] at java.util.TreeMap.firstKey(TreeMap.java:290) ~[?:1.8.0_192] at java.util.TreeSet.first(TreeSet.java:394) ~[?:1.8.0_192] at de.bruker.nmr.an.sq1h.assign.AssignmentSeeker.setCountersToBestSolution(AssignmentSeeker.java:220) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.cleverlyCombineListsIteratively(AssignmentSeekerClockWork.java:340) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerClockWork.seekAssignments(AssignmentSeekerClockWork.java:65) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.simulatedAnnealingAlgorithm(AssignmentSeekerSimulatedAnnealing.java:135) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:92) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:355) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.machine.StateBase.execute(StateBase.java:72) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.machine.StateMachineBase.execute(StateMachineBase.java:196) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.machine.StateMachineBase.start(StateMachineBase.java:88) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.analysisRoutine(Spectrum_Quantification_1H.java:403) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317) [sq1h-3.6.1.jar:?] at de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169) [sq1h-3.6.1.jar:?] at sun.reflect.GeneratedMethodAccessor62.invoke(Unknown Source) ~[?:?] at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43) ~[?:1.8.0_192] at java.lang.reflect.Method.invoke(Method.java:498) ~[?:1.8.0_192] at de.bruker.nmr.mfw.base.CmdThreadImpl.executeMethod(CmdThreadImpl.java:652) [top_base-3.6.1.jar:?] at de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561) [top_base-3.6.1.jar:?] at de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518) [top_base-3.6.1.jar:?] at de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) [top_base-3.6.1.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:220) 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:135) de.bruker.nmr.an.sq1h.assign.AssignmentSeekerSimulatedAnnealing.seekAssignments(AssignmentSeekerSimulatedAnnealing.java:92) de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:355) de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsForPns(AssignatorStructure.java:281) de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignmentSolutionsByIterationThroughPnsList(AssignatorStructure.java:234) de.bruker.nmr.an.sq1h.assign.AssignatorStructure.generateAssignments(AssignatorStructure.java:103) de.bruker.nmr.an.sq1h.assign.AssignmentSuite.executeState(AssignmentSuite.java:90) 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:403) de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.launchAnalysis(Spectrum_Quantification_1H.java:317) de.bruker.nmr.an.sq1h.Spectrum_Quantification_1H.commandInterpreter(Spectrum_Quantification_1H.java:169) sun.reflect.GeneratedMethodAccessor62.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:652) de.bruker.nmr.mfw.base.CmdThreadImpl.doJmethod(CmdThreadImpl.java:561) de.bruker.nmr.mfw.base.CmdThreadImpl.exec(CmdThreadImpl.java:518) de.bruker.nmr.mfw.base.CmdThreadImpl.run(CmdThreadImpl.java:494) Mon May 06 22:38:38.873 CEST 2019: Number of ASL: 0 Mon May 06 22:38:38.893 CEST 2019: Elapsed time for evaluation (ASSIGN Suite): 1.56 s. Mon May 06 22:38:39.042 CEST 2019: Elapsed time for evaluation (BU Suite): 0.14 s. Mon May 06 22:38:39.065 CEST 2019: CMC-assist project state: AutoInconsistent Mon May 06 22:38:39.083 CEST 2019: INCONSISTENT: No or only invalid AssignmentSolutions. Mon May 06 22:38:39.814 CEST 2019: Elapsed time for evaluation (FIN Suite): 0.76 s. Mon May 06 22:38:39.834 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s. Mon May 06 22:38:39.842 CEST 2019: CMC-q finished in 4.40 s.