Mon May 13 13:58:17.479 CEST 2019: Starting CMC-q package (b:143) with command cmcq assistant analysis
Mon May 13 13:58:17.499 CEST 2019: Analysing data set: C:\data\iNEXT-G2\nmr\P3_B04\1\pdata\1
Mon May 13 13:58:17.524 CEST 2019: Solvent of PROTON: H2O
Mon May 13 13:58:17.529 CEST 2019: TD: 32768 SI: 65536 SW: 12.016
Mon May 13 13:58:17.549 CEST 2019: PT/PPM: 5454.0825 PT/Hz: 9.0876
Mon May 13 13:58:17.574 CEST 2019: No HSQC data available
Mon May 13 13:58:17.589 CEST 2019: No C13 data available
Mon May 13 13:58:17.619 CEST 2019: No HMBC data available
Mon May 13 13:58:17.629 CEST 2019: Elapsed time for evaluation (XD Suite): 0.00 s.
Mon May 13 13:58:17.709 CEST 2019: Elapsed time for evaluation (SPD Suite): 0.07 s.
Mon May 13 13:58:18.029 CEST 2019: Structure is used: true
Mon May 13 13:58:18.039 CEST 2019: MOL-File C:/data/iNEXT-G2/nmr/P3_B04/1/0110706027.mol
Mon May 13 13:58:18.049 CEST 2019: Elapsed time for evaluation (STD Suite - BCH): 0.33 s.
Mon May 13 13:58:18.066 CEST 2019: Elapsed time for evaluation (ICH Suite): 0.01 s.
Mon May 13 13:58:18.079 CEST 2019: Elapsed time for evaluation (EFCH Suite): 0.00 s.
Mon May 13 13:58:18.089 CEST 2019: Spectrum is not 13C decoupled.
Mon May 13 13:58:18.099 CEST 2019: Spectrum does not contain ERETIC signal.
Mon May 13 13:58:18.109 CEST 2019: Spectrum is suppressed.
Mon May 13 13:58:18.119 CEST 2019: Elapsed time for evaluation (SPT Suite): 0.03 s.
Mon May 13 13:58:18.129 CEST 2019: Suppression frequencies at: 4.650 
Mon May 13 13:58:18.139 CEST 2019: Elapsed time for evaluation (SFF Suite): 0.01 s.
Mon May 13 13:58:18.149 CEST 2019: Expected impurity: TSP
Mon May 13 13:58:18.159 CEST 2019: Expected impurity: DMSO_D5
Mon May 13 13:58:18.174 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 13 13:58:18.179 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 13 13:58:18.194 CEST 2019: Elapsed time for evaluation (IMR Suite): 0.05 s.
Mon May 13 13:58:18.204 CEST 2019: RMSD noise: 694.384 (9.492/8.992)
Mon May 13 13:58:18.209 CEST 2019: Elapsed time for evaluation (ND Suite): 0.01 s.
Mon May 13 13:58:18.227 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_CORR_STANDARD): 0.00 s.
Mon May 13 13:58:18.240 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon May 13 13:58:18.281 CEST 2019: Elapsed time for evaluation (BASL Suite - BASL_POINTS_GOL): 0.04 s.
Mon May 13 13:58:18.489 CEST 2019: Number of Peaks: (37, 7)
Mon May 13 13:58:18.519 CEST 2019: Elapsed time for evaluation (PP Suite): 0.22 s.
Mon May 13 13:58:18.529 CEST 2019: Elapsed time for evaluation (EPF Suite): 0.00 s.
Mon May 13 13:58:18.539 CEST 2019: Elapsed time for evaluation (SAR Suite): 0.00 s.
Mon May 13 13:58:18.549 CEST 2019: Signal-to-Noise ratio: 1219.63 (2.811 ppm)
Mon May 13 13:58:18.559 CEST 2019: Elapsed time for evaluation (SND Suite): 0.01 s.
Mon May 13 13:58:18.569 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon May 13 13:58:18.579 CEST 2019: Elapsed time for evaluation (PRE Suite): 0.52 s.
Mon May 13 13:58:18.599 CEST 2019: Number of Multiplets: 52
Mon May 13 13:58:18.609 CEST 2019: Elapsed time for evaluation (MMG Suite): 0.03 s.
Mon May 13 13:58:18.699 CEST 2019: Number of Peak Cluster: 14
Mon May 13 13:58:18.709 CEST 2019: Elapsed time for evaluation (PCG Suite): 0.08 s.
Mon May 13 13:58:18.784 CEST 2019: Elapsed time for evaluation (IMSO Suite): 0.06 s.
Mon May 13 13:58:19.169 CEST 2019: Elapsed time for evaluation (SMOOTH Suite): 0.37 s.
Mon May 13 13:58:19.179 CEST 2019: Elapsed time for evaluation (PS Suite - BLOCK_5): 0.00 s.
Mon May 13 13:58:19.189 CEST 2019: Elapsed time for evaluation (PE Suite): 0.00 s.
Mon May 13 13:58:19.209 CEST 2019: Number of consistent PNS: 3
Mon May 13 13:58:19.219 CEST 2019: Elapsed time for evaluation (PNS Suite): 0.01 s.
Mon May 13 13:58:19.229 CEST 2019: Elapsed time for evaluation (PS Suite - MP): 0.00 s.
Mon May 13 13:58:19.469 CEST 2019: No AssignmentSolution for pns 9.921044121222609E-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.GeneratedMethodAccessor52.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.GeneratedMethodAccessor52.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 13 13:58:19.484 CEST 2019: Number of ASL: 12
Mon May 13 13:58:19.497 CEST 2019: Elapsed time for evaluation (ASSIGN Suite): 0.26 s.
Mon May 13 13:58:19.601 CEST 2019: Elapsed time for evaluation (IN Suite): 0.10 s.
Mon May 13 13:58:19.632 CEST 2019: CMC-assist project state: AutoConsistent
Mon May 13 13:58:19.642 CEST 2019: Impurity 13C satellite filter active!
Mon May 13 13:58:20.379 CEST 2019: Elapsed time for evaluation (FIN Suite): 0.76 s.
Mon May 13 13:58:20.389 CEST 2019: Elapsed time for evaluation (EXIT Suite): 0.00 s.
Mon May 13 13:58:20.399 CEST 2019: CMC-q finished in 2.92 s.
