Wed May 08 09:25:46.064 CEST 2019: Starting CMC-q package (b:143) with command cmcq assistant analysis Wed May 08 09:25:46.064 CEST 2019: Analysing data set: C:\data\iNEXT-G2\nmr\P1_53\1\pdata\1 Wed May 08 09:25:46.095 CEST 2019: Solvent of PROTON: H2O Wed May 08 09:25:46.095 CEST 2019: TD: 32768 SI: 65536 SW: 12.016 Wed May 08 09:25:46.111 CEST 2019: PT/PPM: 5454.0825 PT/Hz: 9.0876 Wed May 08 09:25:46.127 CEST 2019: No HSQC data available Wed May 08 09:25:46.158 CEST 2019: No C13 data available Wed May 08 09:25:46.174 CEST 2019: No HMBC data available Wed May 08 09:25:46.174 CEST 2019: Elapsed time for evaluation (XD Suite): 0.00 s. Wed May 08 09:25:46.220 CEST 2019: Elapsed time for evaluation (SPD Suite): 0.03 s. Wed May 08 09:25:46.767 CEST 2019: Structure is used: true Wed May 08 09:25:46.798 CEST 2019: MOL-File C:/data/iNEXT-G2/nmr/P1_53/1/37.mol Wed May 08 09:25:46.798 CEST 2019: Elapsed time for evaluation (STD Suite - BCH): 0.56 s. Wed May 08 09:25:46.815 CEST 2019: Elapsed time for evaluation (ICH Suite): 0.01 s. Wed May 08 09:25:46.831 CEST 2019: Elapsed time for evaluation (EFCH Suite): 0.00 s. Wed May 08 09:25:46.831 CEST 2019: Spectrum is not 13C decoupled. Wed May 08 09:25:46.847 CEST 2019: Spectrum does not contain ERETIC signal. Wed May 08 09:25:46.847 CEST 2019: Spectrum is suppressed. Wed May 08 09:25:46.862 CEST 2019: Elapsed time for evaluation (SPT Suite): 0.02 s. Wed May 08 09:25:46.862 CEST 2019: Suppression frequencies at: 4.650 Wed May 08 09:25:46.878 CEST 2019: Elapsed time for evaluation (SFF Suite): 0.01 s. Wed May 08 09:25:46.878 CEST 2019: Expected impurity: TSP Wed May 08 09:25:46.893 CEST 2019: Expected impurity: DMSO_D5 Wed May 08 09:25:46.893 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] Wed May 08 09:25:46.909 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] Wed May 08 09:25:46.909 CEST 2019: Elapsed time for evaluation (IMR Suite): 0.03 s. Wed May 08 09:25:46.925 CEST 2019: RMSD noise: 702.713 (10.098/9.598) Wed May 08 09:25:46.925 CEST 2019: Elapsed time for evaluation (ND Suite): 0.01 s. Wed May 08 09:25:46.940 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s. Wed May 08 09:25:46.940 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s. Wed May 08 09:25:46.978 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.03 s. Wed May 08 09:25:47.134 CEST 2019: Number of Peaks: (34, 13) Wed May 08 09:25:47.150 CEST 2019: Elapsed time for evaluation (PP Suite): 0.16 s. Wed May 08 09:25:47.150 CEST 2019: Elapsed time for evaluation (EPF Suite): 0.00 s. Wed May 08 09:25:47.166 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s. Wed May 08 09:25:47.166 CEST 2019: Signal-to-Noise ratio: 3851.45 (2.836 ppm) Wed May 08 09:25:47.181 CEST 2019: Elapsed time for evaluation (SND Suite): 0.01 s. Wed May 08 09:25:47.197 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s. Wed May 08 09:25:47.197 CEST 2019: Elapsed time for evaluation (PRE Suite): 0.39 s. Wed May 08 09:25:47.213 CEST 2019: Number of Multiplets: 48 Wed May 08 09:25:47.228 CEST 2019: Elapsed time for evaluation (MMG Suite): 0.02 s. Wed May 08 09:25:47.291 CEST 2019: Number of Peak Cluster: 14 Wed May 08 09:25:47.306 CEST 2019: Elapsed time for evaluation (PCG Suite): 0.07 s. Wed May 08 09:25:47.338 CEST 2019: Elapsed time for evaluation (IMSO Suite): 0.03 s. Wed May 08 09:25:47.666 CEST 2019: Elapsed time for evaluation (SMOOTH Suite): 0.31 s. Wed May 08 09:25:47.681 CEST 2019: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.00 s. Wed May 08 09:25:47.697 CEST 2019: Elapsed time for evaluation (PE Suite): 0.00 s. Wed May 08 09:25:47.712 CEST 2019: Number of consistent PNS: 2 Wed May 08 09:25:47.728 CEST 2019: Elapsed time for evaluation (PNS Suite): 0.01 s. Wed May 08 09:25:47.728 CEST 2019: Elapsed time for evaluation (PS Suite - MP): 0.00 s. Wed May 08 09:25:47.744 CEST 2019: No AssignmentSolution for pns 6.614644884083263E-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.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.GeneratedMethodAccessor38.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.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: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) Wed May 08 09:25:47.759 CEST 2019: No AssignmentSolution for pns 6.289479987171867E-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.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.GeneratedMethodAccessor38.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.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: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) Wed May 08 09:25:47.775 CEST 2019: Number of ASL: 0 Wed May 08 09:25:47.775 CEST 2019: Elapsed time for evaluation (ASSIGN Suite): 0.04 s. Wed May 08 09:25:48.271 CEST 2019: Elapsed time for evaluation (BU Suite): 0.48 s. Wed May 08 09:25:48.287 CEST 2019: CMC-assist project state: AutoInconsistent Wed May 08 09:25:48.302 CEST 2019: INCONSISTENT: No or only invalid AssignmentSolutions. Wed May 08 09:25:48.867 CEST 2019: Elapsed time for evaluation (FIN Suite): 0.58 s. Wed May 08 09:25:48.867 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s. Wed May 08 09:25:48.883 CEST 2019: CMC-q finished in 2.82 s.