Mercurial > repos > recetox > ipapy2_gibbs_sampler
changeset 0:b2253cf7db76 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ipapy2 commit 64b61ff2823b4f54868c0ab7a4c0dc49eaf2979a
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipapy2_MS1_annotation.py Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,73 @@ +from ipaPy2 import ipa +from utils import flattern_annotations, MSArgumentParser + + +def main( + input_dataset_database, + input_dataset_adduct, + ppm, + ratiosd, + ppmunk, + ratiounk, + ppmthr, + pRTNone, + pRTout, + output_dataset, + ncores, +): + write_func, file_path = output_dataset + + annotations = ipa.MS1annotation( + input_dataset_database, + input_dataset_adduct, + ppm=ppm, + ratiosd=ratiosd, + ppmunk=ppmunk, + ratiounk=ratiounk, + ppmthr=ppmthr, + pRTNone=pRTNone, + pRTout=pRTout, + ncores=ncores, + ) + annotations_flat = flattern_annotations(annotations) + write_func(annotations_flat, file_path) + + +if __name__ == "__main__": + parser = MSArgumentParser(""" + Annotation of the dataset based on the MS1 information. Prior probabilities + are based on mass only, while post probabilities are based on mass, RT, + previous knowledge and isotope patterns. + """) + parser.add_argument( + "--input_dataset_database", + nargs=2, + action="load_data", + required=True, + help=( + "A dataset containing the MS1 data. Ideally obtained from" + " map_isotope_patterns" + ), + ) + parser.add_argument( + "--input_dataset_adducts", + nargs=2, + action="load_data", + required=True, + help="A dataset containing information on all possible adducts.", + ) + + args = parser.parse_args() + main( + args.input_dataset_database, + args.input_dataset_adducts, + args.ppm, + args.ratiosd, + args.ppmunk, + args.ratiounk, + args.ppmthr, + args.pRTNone, + args.pRTout, + args.output_dataset, + args.ncores, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipapy2_MS2_annotation.py Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,136 @@ +from ipaPy2 import ipa +from utils import flattern_annotations, MSArgumentParser + + +def main( + input_dataset_mapped_isotope_patterns, + input_dataset_MS2, + input_dataset_adducts, + input_dataset_MS2_DB, + ppm, + ratiosd, + ppmunk, + ratiounk, + ppmthr, + pRTNone, + pRTout, + mzdCS, + ppmCS, + CSunk, + evfilt, + output_dataset, + ncores, +): + annotations = ipa.MSMSannotation( + input_dataset_mapped_isotope_patterns, + input_dataset_MS2, + input_dataset_adducts, + input_dataset_MS2_DB, + ppm=ppm, + ratiosd=ratiosd, + ppmunk=ppmunk, + ratiounk=ratiounk, + ppmthr=ppmthr, + pRTNone=pRTNone, + pRTout=pRTout, + mzdCS=mzdCS, + ppmCS=ppmCS, + CSunk=CSunk, + evfilt=evfilt, + ncores=ncores, + ) + annotations_flat = flattern_annotations(annotations) + write_func, file_path = output_dataset + write_func(annotations_flat, file_path) + + +if __name__ == "__main__": + parser = MSArgumentParser( + """Annotation of the dataset base on the MS1 and MS2 information. Prior + probabilities are based on mass only, while post probabilities are based + on mass, RT, previous knowledge and isotope patterns.""" + ) + parser.add_argument( + "--input_dataset_mapped_isotope_patterns", + nargs=2, + action="load_data", + required=True, + help=( + "A dataset containing the MS1 data. Ideally obtained from" + " map_isotope_patterns" + ), + ) + parser.add_argument( + "--input_dataset_MS2", + nargs=2, + action="load_data", + required=True, + help="A dataset containing the MS2 fragmentation data", + ) + parser.add_argument( + "--input_dataset_adducts", + nargs=2, + action="load_data", + required=True, + help=( + "A dataset containing the information on all the possible adducts given the" + " database. Ideally obtained from compute_all_adducts" + ), + ) + parser.add_argument( + "--input_dataset_MS2_DB", + nargs=2, + action="load_data", + required=True, + help="A dataset containing the MS2 database", + ) + parser.add_argument( + "--mzdCS", + type=int, + default=0, + help="""maximum mz difference allowed when computing cosine similarity + scores. If one wants to use this parameter instead of ppmCS, this + must be set to 0. Default 0.""", + ) + parser.add_argument( + "--ppmCS", + type=int, + default=10, + help="""maximum ppm allowed when computing cosine similarity scores. + If one wants to use this parameter instead of mzdCS, this must be + set to 0. Default 10.""", + ) + parser.add_argument( + "--CSunk", + type=float, + default=0.7, + help="""cosine similarity score associated with the 'unknown' annotation. + Default 0.7""", + ) + parser.add_argument( + "--evfilt", + type=bool, + default=False, + help="""Default value False. If true, only spectrum acquired with the same + collision energy are considered.""", + ) + args = parser.parse_args() + main( + args.input_dataset_mapped_isotope_patterns, + args.input_dataset_MS2, + args.input_dataset_adducts, + args.input_dataset_MS2_DB, + args.ppm, + args.ratiosd, + args.ppmunk, + args.ratiounk, + args.ppmthr, + args.pRTNone, + args.pRTout, + args.mzdCS, + args.ppmCS, + args.CSunk, + args.evfilt, + args.output_dataset, + args.ncores, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipapy2_clustering.py Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,50 @@ +from ipaPy2 import ipa +from utils import CustomArgumentParser + + +def main(input_dataset, Cthr, RTwin, Intmode, output_dataset): + write_func, file_path = output_dataset + clustered_df = ipa.clusterFeatures( + input_dataset, Cthr=Cthr, RTwin=RTwin, Intmode=Intmode + ) + write_func(clustered_df, file_path) + + +if __name__ == "__main__": + parser = CustomArgumentParser( + description=" Clustering MS1 features based on correlation across samples." + ) + parser.add_argument( + "--input_dataset", + nargs=2, + action="load_data", + required=True, + help="The unclustered MS1 intensities file path.", + ) + + parser.add_argument( + "--Cthr", + type=float, + default=0.8, + help="Minimum correlation allowed in each cluster. Default value 0.8.", + ) + + parser.add_argument( + "--RTwin", + type=float, + default=1, + help=( + "Maximum difference in RT time between features in the same cluster." + " Default value 1." + ), + ) + + parser.add_argument( + "--Intmode", + type=str, + default="max", + choices=["max", "ave"], + help="intensity mode. Default 'max' or 'ave'.", + ) + args = parser.parse_args() + main(args.input_dataset, args.Cthr, args.RTwin, args.Intmode, args.output_dataset)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipapy2_compute_all_adducts.py Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,54 @@ +from ipaPy2 import ipa +from utils import CustomArgumentParser + + +def main( + input_dataset_adducts, input_dataset_database, ionisation, output_dataset, ncores +): + write_func, file_path = output_dataset + adducts_df = ipa.compute_all_adducts( + input_dataset_adducts, input_dataset_database, ionisation, ncores + ) + + write_func(adducts_df, file_path) + + +if __name__ == "__main__": + parser = CustomArgumentParser( + description=" Clustering MS1 features based on correlation across samples." + ) + parser.add_argument( + "--input_dataset_adducts", + nargs=2, + action="load_data", + required=True, + help="A dataset containing information on all possible adducts.", + ) + parser.add_argument( + "--input_dataset_database", + nargs=2, + action="load_data", + required=True, + help="The MS1 database.", + ) + parser.add_argument( + "--ionisation", + type=int, + default=1, + choices=[1, -1], + help="Default value 1. positive = 1, negative = -1", + ) + parser.add_argument( + "--ncores", + type=int, + default=1, + help="Number of cores to use for parallel processing.", + ) + args = parser.parse_args() + main( + args.input_dataset_adducts, + args.input_dataset_database, + args.ionisation, + args.output_dataset, + args.ncores, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipapy2_compute_bio.py Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,87 @@ +from ipaPy2 import ipa +from utils import CustomArgumentParser, group_by_peak_id + + +def main( + input_dataset_database, + input_dataset_annotations, + biochemical_mode, + connection_list, + output_dataset, + ncores, +): + """ + Compute matrix of biochemical connections. Either based on a list of + possible connections in the form of a list of formulas or based on the + reactions present in the database. + """ + + if input_dataset_annotations is not None: + annotations = group_by_peak_id(input_dataset_annotations) + else: + annotations = None + + if biochemical_mode == "connections" and connection_list: + connections = connection_list.split(",") + else: + connections = [] + + Bio = ipa.Compute_Bio( + input_dataset_database, + annotations=annotations, + mode=biochemical_mode, + connections=connections, + ncores=ncores, + ) + write_func, file_path = output_dataset + write_func(Bio, file_path) + + +if __name__ == "__main__": + parser = CustomArgumentParser( + description=""" Compute matrix of biochemical connections. Either based on a list of + possible connections in the form of a list of formulas or based on the + reactions present in the database.""" + ) + parser.add_argument( + "--input_dataset_database", + nargs=2, + action="load_data", + required=True, + help=( + "a datset containing the database against which the annotationis performed." + ), + ) + parser.add_argument( + "--input_dataset_annotations", + nargs=2, + action="load_data", + help="a datset containing the annotations of the features.", + ) + parser.add_argument( + "--biochemical_mode", + type=str, + required=True, + help="""either 'reactions' (connections are computed based on the reactions + present in the database) or 'connections' (connections are computed + based on the list of connections provided). Default 'reactions'. """, + ) + parser.add_argument( + "--connection_list", type=str, help="list of connections" + ) + parser.add_argument( + "--ncores", + type=int, + default=None, + help="number of cores to use for the computation.", + ) + args = parser.parse_args() + + main( + args.input_dataset_database, + args.input_dataset_annotations, + args.biochemical_mode, + args.connection_list, + args.output_dataset, + args.ncores, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipapy2_gibbs_sampler.py Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,133 @@ +from ipaPy2 import ipa +from utils import flattern_annotations, GibbsArgumentParser, group_by_peak_id + + +def main( + input_dataset_mapped_isotope_patterns, + input_dataset_annotations, + integrating_mode, + input_dataset_bio, + noits, + burn, + delta_bio, + delta_add, + all_out, + zs, + zs_out, + output_dataset, +): + annotations_df = input_dataset_annotations + annotations_df["post"] = annotations_df["post"].replace("", 0) + annotations_df = annotations_df.replace("", None) + annotations = group_by_peak_id(annotations_df) + + if not zs: + zs = None + + if integrating_mode == "adducts": + zs = ipa.Gibbs_sampler_add( + input_dataset_mapped_isotope_patterns, + annotations, + noits=noits, + burn=burn, + delta_add=delta_add, + all_out=all_out, + zs=zs, + ) + else: + if args.integrating_mode == "biochemical": + zs = ipa.Gibbs_sampler_bio( + input_dataset_mapped_isotope_patterns, + annotations, + Bio=input_dataset_bio, + noits=noits, + burn=burn, + delta_bio=delta_bio, + all_out=all_out, + zs=zs, + ) + else: + zs = ipa.Gibbs_sampler_bio_add( + input_dataset_mapped_isotope_patterns, + annotations, + Bio=input_dataset_bio, + noits=noits, + burn=burn, + delta_bio=delta_bio, + delta_add=delta_add, + all_out=all_out, + zs=zs, + ) + + annotations_flat = flattern_annotations(annotations) + write_func, file_path = output_dataset + write_func(annotations_flat, file_path) + + if args.all_out: + write_func, file_path = zs_out + write_func(zs, file_path) + + +if __name__ == "__main__": + parser = GibbsArgumentParser( + description="""Gibbs sampler considering both biochemical and adducts connections. The + function computes the posterior probabilities of the annotations + considering the possible biochemical connections reported in Bio and the + possible adducts connection.""", + ) + parser.add_argument( + "--input_dataset_mapped_isotope_patterns", + nargs=2, + action="load_data", + required=True, + help="a dataframe containing the measured intensities across several samples.", + ) + parser.add_argument( + "--input_dataset_annotations", + nargs=2, + action="load_data", + required=True, + help="a datset containing the annotations of the features.", + ) + parser.add_argument( + "--integrating_mode", + type=str, + required=True, + choices=["adducts", "biochemical", "biochemical_adducts"], + help=( + "The mode of integration. Options are 'adducts', 'biochemical', or" + " 'biochemical_adducts'." + ), + ) + parser.add_argument( + "--input_dataset_bio", + nargs=2, + action="load_data", + type=str, + help="""dataframe (2 columns), reporting all the possible connections between + compounds. It uses the unique ids from the database. It could be the + output of Compute_Bio() or Compute_Bio_Parallel()""", + ) + parser.add_argument( + "--delta_bio", + type=float, + help="""parameter used when computing the conditional priors. The + parameter must be positive. The smaller the parameter the more + weight the adducts connections have on the posterior + probabilities. Default 1.""", + ) + args = parser.parse_args() + main( + args.input_dataset_mapped_isotope_patterns, + args.input_dataset_annotations, + args.integrating_mode, + args.input_dataset_bio, + args.noits, + args.burn, + args.delta_bio, + args.delta_add, + args.all_out, + args.zs, + args.zs_out, + args.output_dataset, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipapy2_gibbs_sampler.xml Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,185 @@ +<tool id="ipapy2_gibbs_sampler" name="ipaPy2 gibbs sampler" version="@TOOL_VERSION@+galaxy0" profile="@PROFILE@"> + <description>combine multiple information sources in a Gibbs sampler to improve annotation accuracy</description> + <macros> + <import>macros.xml</import> + </macros> + + <expand macro="requirements"/> + + <command detect_errors="exit_code"><![CDATA[ + python3 '${__tool_directory__}/ipapy2_gibbs_sampler.py' + --input_dataset_mapped_isotope_patterns '${mapped_isotope_patterns}' '${mapped_isotope_patterns.ext}' + --input_dataset_annotations '${annotations}' '${annotations.ext}' + --integrating_mode '${integrating_mode.integrating_mode}' + #if $integrating_mode.integrating_mode == "adducts" + --delta_add '${integrating_mode.delta_add}' + #elif $integrating_mode.integrating_mode == "biochemical" + --input_dataset_bio '${integrating_mode.Bio}' '${integrating_mode.Bio.ext}' + --delta_bio '${integrating_mode.delta_bio}' + #else + --delta_add '${integrating_mode.delta_add}' + --input_dataset_bio '${integrating_mode.Bio}' '${integrating_mode.Bio.ext}' + --delta_bio '${integrating_mode.delta_bio}' + #end if + --noits '${noits}' + --burn '${burn}' + --all_out '${all_out}' + #if $zs: + --zs '${zs}' '${zs.ext}' + #else: + --zs '' '' + #end if + #if $zs_out: + --zs_out '${zs_out}' '${zs_out.ext}' + #else: + --zs_out '' '' + #end if + --output_dataset '${annotations_out}' '${annotations_out.ext}' + + ]]></command> + + <inputs> + <expand macro="gibbs"/> + + <conditional name="integrating_mode"> + <param name="integrating_mode" type="select" label="integrating mode" help="select the integrating mode"> + <option value="adducts">adducts</option> + <option value="biochemical">biochemical</option> + <option value="both">adducts and biochemical</option> + </param> + <when value="adducts"> + <param name="delta_add" type="float" value="1" min="0" label="adducts weight" + help="parameter used when computing the conditional priors. The parameter must be positive. + The smaller the parameter the more weight the adducts connections have on the posterior probabilities. Default 1." /> + </when> + <when value="biochemical"> + <param name="Bio" type="data" format="csv,tsv,tabular,parquet" label="biochemical connections" + help="dataframe (2 columns), reporting all the possible connections between compounds. It uses the unique ids from the database. + It could be the output of Compute_Bio() or Compute_Bio_Parallel()." /> + <param name="delta_bio" type="float" value="1" min="0" label="biochemical weight" + help="parameter used when computing the conditional priors. The parameter must be positive. + The smaller the parameter the more weight the biochemical connections have on the posterior probabilities. Default 1." /> + </when> + <when value="both"> + <param name="delta_add" type="float" value="1" min="0" label="adducts weight" + help="parameter used when computing the conditional priors. The parameter must be positive. + The smaller the parameter the more weight the adducts connections have on the posterior probabilities. Default 1." /> + <param name="Bio" type="data" format="csv,tsv,tabular,parquet" label="biochemical connections" + help="dataframe (2 columns), reporting all the possible connections between compounds. It uses the unique ids from the database. + It could be the output of Compute_Bio() or Compute_Bio_Parallel()." /> + <param name="delta_bio" type="float" value="1" min="0" label="biochemical weight" + help="parameter used when computing the conditional priors. The parameter must be positive. + The smaller the parameter the more weight the biochemical connections have on the posterior probabilities. Default 1." /> + </when> + </conditional> + </inputs> + + <outputs> + <data label="${tool.name} annotations on ${on_string}" name="annotations_out" format_source="mapped_isotope_patterns"/> + <data label="${tool.name} zs on ${on_string}" name="zs_out" format="txt"> + <filter>options['all_out']</filter> + </data> + </outputs> + + <tests> + <test expect_num_outputs="2"> + <param name="mapped_isotope_patterns" value="mapped_isotope_patterns.parquet"/> + <param name="annotations" value="clean_annotations.csv"/> + <!-- Not the best way to test, but the results are stochastic hence difficult to test--> + <output name="annotations_out"> + <assert_contents> + <has_size value="9185" delta="100" /> + </assert_contents> + </output> + </test> + </tests> + + <help><![CDATA[ + +.. _ipapy2_gibbs_sampler: + +========================== +ipaPy2 Gibbs Sampler Tool +========================== + +**Tool Description** + +This tool implements a Gibbs sampler that integrates multiple sources of information—biochemical connections and adducts connections—to improve the accuracy of metabolite annotation. By iteratively sampling from the posterior distribution, the tool refines annotation probabilities based on both network and chemical relationships. + +How it works +------------ + +- The Gibbs sampler updates annotation probabilities by considering: + - **Adducts connections**: Relationships between features that can be explained by known adduct transformations. + - **Biochemical connections**: Relationships between compounds based on known biochemical pathways or reactions. +- The user can select to use only adducts, only biochemical connections, or both. +- The influence of each connection type is controlled by the `adducts weight` and `biochemical weight` parameters: smaller values increase the influence of the respective connection type on the posterior probabilities. +- The process is stochastic, so results may vary between runs. + +Inputs +------ + +1. **Mapped isotope patterns** + Dataset containing mapped isotope patterns (e.g., output from the ipaPy2 map isotope patterns tool). + +2. **Annotations** + Initial annotation table to be refined by the Gibbs sampler. + +3. **Integrating mode** + - **adducts**: Use only adducts connections. + - **biochemical**: Use only biochemical connections (requires a biochemical connections table). + - **both**: Use both adducts and biochemical connections. + +4. **Adducts weight (`delta_add`)** + Controls the influence of adducts connections (smaller = more influence). + +5. **Biochemical connections** + Table (2 columns) reporting all possible biochemical connections between compounds (required if using biochemical mode). + +6. **Biochemical weight (`delta_bio`)** + Controls the influence of biochemical connections (smaller = more influence). + +7. **Other parameters** + - **noits**: Number of Gibbs sampler iterations. + - **burn**: Number of burn-in iterations. + - **all_out**: Output all intermediate results. + - **zs**: Optional input for initial state. + - **zs_out**: Optional output for sampled states. + +Outputs +------- + +- **annotations_out** + Refined annotation table with updated posterior probabilities. + +- **zs_out** + (Optional) File containing sampled states from the Gibbs sampler (if `all_out` is enabled). + +Example +------- + +Suppose you have mapped isotope patterns and an initial annotation table. You can run the Gibbs sampler as follows: + +.. code-block:: + + mapped_isotope_patterns.parquet + clean_annotations.csv + +Choose the integrating mode (e.g., both), set the weights, and run the tool. The output will be a refined annotation table. + +Notes +----- + +- The results are stochastic; repeated runs may yield slightly different outputs. +- For best results, ensure all input files are correctly formatted and contain the required columns. +- The biochemical connections table should use unique IDs consistent with your annotation table. + +References +---------- + +- For more details on the Gibbs sampling algorithm and its application in metabolomics, refer to the ipaPy2 documentation or associated publications. + + ]]></help> + + <expand macro="citations"/> +</tool> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipapy2_gibbs_sampler_add.py Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,76 @@ +from ipaPy2 import ipa +from utils import flattern_annotations, GibbsArgumentParser, group_by_peak_id + + +def main( + mapped_isotope_patterns, + annotations_df, + noits, + burn, + delta_add, + all_out, + zs, + zs_out, + output_dataset, +): + df = mapped_isotope_patterns + + annotations_df = annotations_df + annotations_df["post"] = annotations_df["post"].replace("", 0) + annotations_df = annotations_df.replace("", None) + annotations = group_by_peak_id(annotations_df) + + if not zs: + zs = None + + zs = ipa.Gibbs_sampler_add( + df, + annotations, + noits=noits, + burn=burn, + delta_add=delta_add, + all_out=all_out, + zs=zs, + ) + + annotations_flat = flattern_annotations(annotations) + write_func, file_path = output_dataset + write_func(annotations_flat, file_path) + + if all_out: + write_func, file_path = zs_out + write_func(zs, file_path) + + +if __name__ == "__main__": + parser = GibbsArgumentParser(description="cluster features before IPA pipeline.") + parser.add_argument( + "--input_dataset_mapped_isotope_patterns", + nargs=2, + action="load_data", + required=True, + help=( + "A dataset containing the MS1 data. Ideally obtained from" + " map_isotope_patterns" + ), + ) + parser.add_argument( + "--input_dataset_annotations", + nargs=2, + action="load_data", + required=True, + help="a datset containing the annotations of the features.", + ) + + args = parser.parse_args() + main( + args.input_dataset_mapped_isotope_patterns, + args.input_dataset_annotations, + args.noits, + args.burn, + args.delta_add, + args.all_out, + args.zs, + args.zs_out, + args.output_dataset, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/ipapy2_map_isotope_patterns.py Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,70 @@ +from ipaPy2 import ipa +from utils import CustomArgumentParser + + +def main(input_dataset, isoDiff, ppm, ionisation, isotope_ratio, output_dataset): + clustered_df = input_dataset + ipa.map_isotope_patterns( + clustered_df, + isoDiff=isoDiff, + ppm=ppm, + ionisation=ionisation, + MinIsoRatio=isotope_ratio, + ) + write_func, file_path = output_dataset + write_func(clustered_df, file_path) + + +if __name__ == "__main__": + parser = CustomArgumentParser(description="mapping isotope patterns in MS1 data.") + parser.add_argument( + "--input_dataset", + nargs=2, + action="load_data", + required=True, + help="A dataset containing clustered MS1 intensities.", + ) + parser.add_argument( + "--isoDiff", + type=float, + default=1, + help=( + "Default value 1. Difference between isotopes of charge 1, does " + " not need to be exact" + ), + ) + parser.add_argument( + "--ppm", + type=float, + default=100, + help=( + "Default value 100. Maximum ppm value allowed between 2 isotopes. " + " It is very high on purpose" + ), + ) + parser.add_argument( + "--ionisation", + type=int, + default=1, + choices=[1, -1], + help="Default value 1. positive = 1, negative = -1", + ) + parser.add_argument( + "--isotope_ratio", + type=float, + default=1, + help=( + "mininum intensity ratio expressed (Default value 1%). Only " + " isotopes with intensity higher than MinIsoRatio% of the main isotope " + " are considered." + ), + ) + args = parser.parse_args() + main( + args.input_dataset, + args.isoDiff, + args.ppm, + args.ionisation, + args.isotope_ratio, + args.output_dataset, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,71 @@ +<macros> + <token name="@TOOL_VERSION@">1.3.0</token> + <token name="@PROFILE@">23.0</token> + + <xml name="citations"> + <citations> + <citation type="doi">10.1021/acs.analchem.9b02354</citation> + <citation type="doi">10.1093/bioinformatics/btad455</citation> + </citations> + </xml> + + <xml name="ionisation"> + <param label="ionisation" name="ionisation" type="select" help="ionisation. positive +1 or negative -1"> + <option value="1">positive</option> + <option value="-1">negative</option> + </param> + </xml> + + <xml name="ppm"> + <param name="ppm" type="float" value="100" min="0"> + <label>ppm between isotopes</label> + <help>Maximum ppm value allowed between 2 isotopes. Default value 100.</help> + </param> + </xml> + + <xml name="ms_unknown"> + <param name="ppmunk" type="float" optional="true" min="0"> + <label>ppm for unknown</label> + <help>ppm associated to the 'unknown' annotation. If not provided equal to ppm.</help> + </param> + <param name="ratiounk" type="float" optional="true" value="0.5" min="0"> + <label>isotope ratio for unknown</label> + <help>isotope ratio associated to the 'unknown' annotation.</help> + </param> + </xml> + + <xml name="ms_options"> + <param name="ratiosd" type="float" value="0.9" optional="true" min="0"> + <label>intensity ratio</label> + <help>acceptable ratio between predicted intensity and observed intensity of isotopes</help> + </param> + <param name="ppmthr" type="float" optional="true" min="0"> + <label>ppm threshold</label> + <help>maximum ppm possible for the annotations. if not provided equal to 2*ppm.</help> + </param> + <param name="pRTNone" type="float" optional="true" value="0.8" min="0"> + <label>no RT factor</label> + <help>multiplicative factor for the RT if no RTrange present in the database.</help> + </param> + <param name="pRTout" type="float" optional="true" value="0.4" min="0"> + <label>outside RT factor</label> + <help>multiplicative factor for the RT if measured RT is outside the RTrange present in the database.</help> + </param> + </xml> + <xml name="gibbs"> + <param label="Mapped isotope patterns" name="mapped_isotope_patterns" type="data" format="csv,tsv,tabular,parquet" help="A csv file containing the MS1 data. Ideally obtained from map_isotope_patterns."/> + <param label="annotations" name="annotations" type="data" format="csv,tsv,tabular,parquet" help="pandas dataframe containing all the possible annotations for the measured features."/> + <param label="gibbs sampler iterations" name="noits" type="integer" value="1000" help="number of iterations if the Gibbs sampler to be run."/> + <param label="ignored iterations" name="burn" type="integer" optional="true" value="10" help="number of iterations to be ignored when computing posterior probabilities. If None, is set to 10% of total iterations."/> + <param label="output Gibbs parameter" name="all_out" type="boolean" value="false" optional="true" help="logical value. If true the list of assignments found in each iteration is returned by the function. Default False."/> + <param label="previous Gibbs sampler" name="zs" type="data" format="txt" optional="true" help="list of assignments computed in a previous run of the Gibbs sampler. Optional, default None."/> + </xml> + + <xml name="requirements"> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">ipapy2</requirement> + <requirement type="package" version="19.0.0">pyarrow</requirement> + <requirement type="package" version="2024.11.0">fastparquet</requirement> + </requirements> + </xml> +</macros> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MS1_DB.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,54 @@ +id,name,formula,inchi,smiles,RT,adductsPos,adductsNeg,description,pk,MS2,reactions +C00079,L-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",,120;160,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,UA005501_1,R00686 R00688 R00689 R00690 R00691 R00692 R00693 R00694;R00695 R00697 R00698 R00699 R01375 R01376 R01795 R03660;R06744 R07211 R08463 R08652 R08690 R09535 R09578 R09579;R10286 R10287 R10495 R10499 R10729 R11068 R11918 +C00082,L-Tyrosine,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",,50;90,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,UA005601_1,R00031 R00728 R00729 R00730 R00731 R00732 R00733 R00734;R00735 R00736 R00737 R00739 R01795 R01815 R02078 R02918;R03539 R04730 R05671 R06626 R06751 R07211 R07212 R08825;R09254 R09521 R09830 R10059 R10246 R10671 R10964 R10968;R11366 R11917 R12150 R12161 +C00114,Choline,C5H14NO,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01021 R01022 R01023 R01025 R01026 R01027 R01028 R01029;R01030 R01310 R02381 R02542 R03075 R05739 R05794 R06871;R07377 R07386 R07409 R08212 R08557 R08558 R10285 +C00123,L-Leucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",,70;110,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01088 R01089 R01090 R01091 R02552 R03657 R08411 R08664;R10944 +C00148,L-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",,35;55,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxx_7,R00135 R00671 R01246 R01248 R01249 R01251 R01252 R01253;R01255 R03661 R06746 R09572 R09650 R10507 R10661 R11594;R12056 +C00183,L-Valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",,40;70,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxxx_11,R01212 R01214 R01215 R01434 R01437 R02200 R03665 R04870;R08663 R10031 R10941 R10942 +C00407,L-Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec3xxxxx_2,R02196 R02197 R02199 R02200 R03656 R06726 R09344 R09403;R10027 R10723 R10943 R11078 R11723 +C00431,5-Aminopentanoate,C5H11NO2,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec128577_1,R02273 R02274 R02276 R02825 +C00719,Betaine,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec107xxx_1,R02565 R02566 R02821 R07228 R07244 R08211 R08212 R10061;R10062 +C00763,D-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01255 R02825 R02894 R02895 R09496 +C01570,D-Leucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C01799,D-Norvaline,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C01826,L-Norvaline,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxxx_35,R03732 +C01877,4-Oxoproline,C5H7NO3,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03290 R03292 +C01879,5-Oxoproline,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",,50;90,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec38257_1,R00251 R02743 R03749 R08910 R11861 R11862 +C01933,L-Norleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec59716_1,R03053 +C01957,Secologanate,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R05833 R05834 +C02237,5-Oxo-D-proline,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_spec36931_1,R01583 +C02265,D-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00686 R01374 R01582 R03903 +C02378,6-Aminohexanoate,C6H13NO2,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00059 R05356 R05507 R10975 +C02486,(3R)-beta-Leucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01091 +C03263,Coproporphyrinogen III,C36H44N4O8,"InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03197 R03220 R04178 R06895 +C03290,L-threo-3-Phenylserine,C9H11NO3,"InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01766 +C03571,2-Amino-2-methylbutanoate,C5H11NO2,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C5H7NO3,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03291 R03293 R03295 R04443 R04444 R04445 +C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C5H7NO3,"InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R02280 R04221 R04446 R04447 R11428 +C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00739 +C04498,p-Coumaroylagmatine,C14H20N4O2,"InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01617 +C05131,(1-Ribosylimidazole)-4-acetate,C10H14N2O6,"InChI=1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R04479 +C05768,Coproporphyrinogen I,C36H44N4O8,"InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R04972 R04973 +C06417,D-Valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C06418,D-Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C06420,D-Tyrosine,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C07457,Amyl nitrite,C5H11NO2,"InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C08263,beta-Alaninebetaine,C6H13NO2,"InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C08307,Hordatine A,C28H38N8O4,"InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C09800,Swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,VF-NPL-QEHF0132xx_2, +C11673,Geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,VF-NPL-QEHF00xxxx_74,R05899 R05900 +C15987,4-Methylaminobutyrate,C5H11NO2,"InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R07515 R10101 R10102 +C16589,2-Oxosuberate,C8H12O5,"InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R08215 R08328 +C16647,"N,N-Diethylglycine",C6H13NO2,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R08300 +C16744,Spongothymidine,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C16963,Gardoside,C16H22O10,"InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C18170,3-Acetamidopropanal,C5H9NO2,"InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)",,500;560,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R03899 R09074 +C19579,gamma-Hydroxy-3-pyridinebutanoate,C9H11NO3,"InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R09439 R09440 +C19712,N-Hydroxy-L-phenylalanine,C9H11NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R09579 R09580 +C20807,3-Hydroxy-L-phenylalanine,C9H11NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R10729 +C21092,D-allo-Isoleucine,C6H13NO2,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11078 +C21096,L-allo-Isoleucine,C6H13NO2,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11084 +C21308,(S)-beta-Tyrosine,C9H11NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11366 R11367 +C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",C14H23NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R11930 +C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/t5-,6+,8-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, +C22141,L-beta-Ethynylserine,C5H7NO3,,,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,, \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MS1_annotations.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,158 @@ +id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,peak_id +C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.5232473824191379,,,0.3180838666706876,,1 +C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.5232473824191379,,,0.3180838666706876,,1 +C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.5232473824191379,,,0.3180838666706876,,1 +Unknown,Unknown,,,,,,3.0,,,0.04574839998793704,,1 +C00148,L-Proline,C10H19N2O4,2M+H,231.13393306728,1,35;55,-1.1247473555160623,,,0.3145378636708285,,501 +C00763,D-Proline,C10H19N2O4,2M+H,231.13393306728,1,,-1.1247473555160623,,,0.3145378636708285,,501 +C18170,3-Acetamidopropanal,C10H19N2O4,2M+H,231.13393306728,1,500;560,-1.1247473555160623,,,0.3145378636708285,,501 +Unknown,Unknown,,,,,,3.0,,,0.05638640898751447,,501 +Unknown,Unknown,,,,,,3.0,,,1,1,2 +Unknown,Unknown,,,,,,3.0,,,1,1,2407 +C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-2.171278112469359,,,0.10654352762185176,,3 +C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3 +C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3 +C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3 +C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3 +C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3 +C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3 +C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3 +C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,,0.10654352762185176,,3 +Unknown,Unknown,,,,,,3.0,,,0.0411082514033339,,3 +Unknown,Unknown,,,,,,3.0,,,1,1,2015 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.2505435832647704,,,0.45629284154229943,,4 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.2505435832647704,,,0.45629284154229943,,4 +Unknown,Unknown,,,,,,3.0,,,0.08741431691540112,,4 +C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,120;160,-0.9418144439136233,,,0.2401062666341187,,999 +C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,,-0.9418144439136233,,,0.2401062666341187,,999 +C03263,Coproporphyrinogen III,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999 +C05768,Coproporphyrinogen I,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999 +Unknown,Unknown,,,,,,3.0,,,0.03957493346352525,,999 +Unknown,Unknown,,,,,,3.0,,,1,1,2582 +Unknown,Unknown,,,,,,3.0,,,1,1,2954 +C01957,Secologanate,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386053,4398 +C09800,Swertiamarin,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386053,4398 +C11673,Geniposidic acid,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386053,4398 +C16963,Gardoside,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386053,4398 +C00079,L-Phenylalanine,C9H11NNaO2,M+Na,188.0681965981,1,120;160,-2.1912163112556495,,,0.07890449704227288,0.09672265812976096,4398 +C02265,D-Phenylalanine,C9H11NNaO2,M+Na,188.0681965981,1,,-2.1912163112556495,,,0.07890449704227288,0.07737812650380876,4398 +Unknown,Unknown,,,,,,3.0,,,0.03103831558850615,0.030437893910988,4398 +C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.2116597442118062,,,0.08938513749355873,,5 +C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +Unknown,Unknown,,,,,,3.0,,,0.016763487570854132,,5 +Unknown,Unknown,,,,,,3.0,,,1,1,2169 +C00123,L-Leucine,C12H27N2O4,2M+H,263.19653332512,1,70;110,-0.6839950273744673,,,0.08968478708873068,0.10964755446662842,2262 +C00407,L-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C01570,D-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C01933,L-Norleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C02378,6-Aminohexanoate,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C02486,(3R)-beta-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C06418,D-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C08263,beta-Alaninebetaine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C16647,"N,N-Diethylglycine",C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C21092,D-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C21096,L-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +Unknown,Unknown,,,,,,3.0,,,0.01346734202396253,0.013172009800343899,2262 +C01877,4-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +C01879,5-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,50;90,-1.0894955217565612,,,0.10897775351467592,,6 +C02237,5-Oxo-D-proline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +C05131,(1-Ribosylimidazole)-4-acetate,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6 +C16744,Spongothymidine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6 +C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6 +C22141,L-beta-Ethynylserine,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +Unknown,Unknown,,,,,,3.0,,,0.019200218367916987,,6 +C01877,4-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C01879,5-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,50;90,-0.5572431507691273,,,0.10934932622184204,,33 +C02237,5-Oxo-D-proline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C05131,(1-Ribosylimidazole)-4-acetate,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C16744,Spongothymidine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C22141,L-beta-Ethynylserine,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +Unknown,Unknown,,,,,,3.0,,,0.01585606400342151,,33 +C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.4319880038362247,,,0.10853687713038368,,8 +C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8 +C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8 +C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8 +C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8 +C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8 +C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8 +C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8 +C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,,0.10853687713038368,,8 +Unknown,Unknown,,,,,,3.0,,,0.02316810582654676,,8 +Unknown,Unknown,,,,,,3.0,,,1,1,3044 +C08307,Hordatine A,C28H40N8O4,M+2H,276.15807686923,2,,-0.6031662439992381,,,0.8001426388917695,,9 +C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",C14H23NNaO3,M+Na,276.15701160443,1,,3.2542920594118643,,,0.08245153058258288,,9 +Unknown,Unknown,,,,,,3.0,,,0.11740583052564758,,9 +C08307,Hordatine A,C28H39N8O4,M+H,551.3088777384601,1,,-1.0501163385127417,,,0.8525755147970528,0.8525755147970528,1330 +Unknown,Unknown,,,,,,3.0,,,0.1474244852029472,0.1474244852029472,1330 +C00082,L-Tyrosine,C9H12NO3,M+H,182.08116921767,1,50;90,-1.127066960830867,,,0.12225722517881775,,10 +C03290,L-threo-3-Phenylserine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C06420,D-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C19579,gamma-Hydroxy-3-pyridinebutanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C19712,N-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C20807,3-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C21308,(S)-beta-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +Unknown,Unknown,,,,,,3.0,,,0.021942198569457998,,10 +C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.1934919516598708,,,0.08939961938581567,,19 +C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +Unknown,Unknown,,,,,,3.0,,,0.01660418675602744,,19 +C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.7084794667090921,,,0.31732884449735516,0.4648341180662727,90 +C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.7084794667090921,,,0.31732884449735516,0.23241705903313634,90 +C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.7084794667090921,,,0.31732884449735516,0.23241705903313634,90 +Unknown,Unknown,,,,,,3.0,,,0.048013466507934414,0.07033176386745463,90 +C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.168621195337573,,,0.10889306818646385,0.13250900714547656,598 +C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598 +C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598 +C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598 +C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598 +C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598 +C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598 +C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598 +C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,,0.10889306818646385,0.10600720571638125,598 +Unknown,Unknown,,,,,,3.0,,,0.019962386321825242,0.01943334712347334,598 +C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.6585098810914435,,,0.31755854037471093,0.4653271513560653,992 +C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.6585098810914435,,,0.31755854037471093,0.23266357567803264,992 +C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.6585098810914435,,,0.31755854037471093,0.23266357567803264,992 +Unknown,Unknown,,,,,,3.0,,,0.04732437887586711,0.06934569728786952,992 +Unknown,Unknown,,,,,,3.0,,,1,1,2759 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.8260653495714844,,,0.46350041197047365,0.6033199300299021,3460 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.8260653495714844,,,0.46350041197047365,0.30165996501495107,3460 +Unknown,Unknown,,,,,,3.0,,,0.07299917605905273,0.09502010495514683,3460 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.9440763195286457,,,0.46189826833360753,0.6006082157298959,3512 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.9440763195286457,,,0.46189826833360753,0.30030410786494793,3512 +Unknown,Unknown,,,,,,3.0,,,0.07620346333278501,0.09908767640515627,3512 +C00082,L-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,50;90,-0.7813063051271507,,,0.12262419566264932,0.1487210449495498,3849 +C03290,L-threo-3-Phenylserine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849 +C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849 +C06420,D-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849 +C19579,gamma-Hydroxy-3-pyridinebutanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849 +C19712,N-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849 +C20807,3-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849 +C21308,(S)-beta-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963984,3849 +Unknown,Unknown,,,,,,3.0,,,0.019006434698805603,0.018441103332971248,3849 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.104836161281323,,,0.45924063672251225,0.5961224674898229,3897 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.104836161281323,,,0.45924063672251225,0.29806123374491145,3897 +Unknown,Unknown,,,,,,3.0,,,0.08151872655497557,0.10581629876526565,3897
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MS2_DB.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,58 @@ +compound_id,id,name,formula,inchi,precursorType,instrument,collision.energy,spectrum +EMBL-MCF_specxxxxxx_11,EMBL-MCF_spec103039,L-valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,35,55.0550575256:5.821211 57.0581207275:0.385600 58.0658950806:0.630274 58.3495445251:0.071247 59.0498695374:0.090730 59.0736999512:0.785509 61.0785980225:0.079884 72.0618743896:0.101367 72.0815124512:100.000000 72.1020126343:0.141023 72.7540664673:0.351120 73.078453064:0.150122 73.084777832:1.597497 77.9532852173:0.072738 81.8233795166:0.070211 89.4410705566:0.064118 101.239570618:0.078913 102.874641418:0.069568 108.20274353:0.069630 110.192855835:0.067897 116.710952759:0.067270 118.012329102:0.098210 118.086357117:18.115100 119.058662415:0.069043 119.089767456:0.289129 121.381546021:0.067230 +EMBL-MCF_specxxxxxx_11,EMBL-MCF_spec353465,L-valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028053042:0.000000 49.5031356971:0.000000 49.5034660933:0.000000 55.0516490231:0.000000 55.0520364956:0.000000 55.0524239723:0.000000 55.0551364232:5.709279 55.057419621:0.000000 55.0578071549:0.000000 55.0581946929:0.000000 62.1242926283:0.000000 62.1247571195:0.000000 62.125221616:0.000000 62.1270796539:0.273043 62.128879724:0.000000 62.1293442673:0.000000 62.1298088159:0.000000 68.6293568384:0.000000 68.6298961632:0.000000 68.6304354943:0.000000 68.6336716146:0.819714 68.636343722:0.000000 68.6368831294:0.000000 68.6374225432:0.000000 72.0744414086:0.000000 72.0750218487:0.000000 72.0756022958:0.000000 72.0814071529:100.000000 72.0871348063:0.000000 72.0877154007:0.000000 72.0882960021:0.000000 72.0888766105:0.000000 80.1443393571:0.000000 80.1450199619:0.000000 80.1457005753:0.000000 80.1484231158:0.335739 80.1509981514:0.000000 80.1516788429:0.000000 80.152359543:0.000000 96.6869962311:0.000000 96.687898089:0.000000 96.6887999596:0.000000 96.692407568:0.319198 96.6958653114:0.000000 96.6967672955:0.000000 96.6976692923:0.000000 113.499419269:0.000000 113.500566304:0.000000 113.501713357:0.000000 113.506301742:0.303740 113.510849728:0.000000 113.511996937:0.000000 113.513144163:0.000000 118.056238081:0.000000 118.057454882:0.000000 118.058671703:0.000000 118.065973021:1.629779 118.071627358:0.000000 118.072844404:0.000000 118.074061469:0.000000 118.076495656:0.000000 118.077712777:0.000000 118.078929918:0.000000 118.086233155:4.695500 118.094754455:0.000000 118.095971859:0.000000 118.097189282:0.000000 141.409916709:0.000000 141.411511881:0.000000 141.41310708:0.000000 +EMBL-MCF_specxxxxxx_11,EMBL-MCF_spec27828,L-valine,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,35,55.0173454285:0.819357 58.0282363892:0.155430 59.0124664307:0.288706 60.633266449:0.153079 60.973690033:0.947999 69.9262924194:0.132771 70.0284042358:0.176156 71.0488357544:0.266268 72.0074691772:0.315639 72.0440292358:3.529104 73.0279464722:1.022830 73.2752609253:0.240265 76.9688491821:0.212440 82.6356582642:0.149153 87.0436782837:0.316340 88.0389175415:0.362029 90.0336456299:0.717986 94.9794311523:0.589129 98.0233383179:10.158569 99.0073699951:4.559745 99.9244232178:5.193896 100.039047241:1.673723 100.9246521:0.264670 114.054443359:0.141860 116.033882141:1.352128 116.0704422:100.000000 116.927223206:40.701867 117.0001297:2.245887 117.067260742:1.129880 117.073799133:27.135808 117.92741394:4.083040 118.039916992:5.733336 118.049667358:19.004917 118.074668884:1.418335 127.41884613:0.140517 +EMBL-MCF_specxxxxx_7,EMBL-MCF_spec96902,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,35,50.5765228271:0.040013 51.3066940308:0.039949 57.3015365601:0.042916 58.6652603149:0.035802 59.9653396606:0.042015 67.4477233887:0.045719 70.0457839966:0.101931 70.0658874512:100.000000 70.0850067139:0.205387 71.0691986084:0.680943 72.7813644409:0.103985 78.0933685303:0.047067 78.4382324219:0.048423 93.0519866943:0.043284 107.38319397:0.046267 110.270332336:0.039088 115.998878479:0.044442 116.016624451:0.986926 116.027992249:0.055860 116.070838928:48.658605 117.073997498:0.346962 123.482536316:0.042135 +EMBL-MCF_specxxxxx_7,EMBL-MCF_spec353568,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028215674:0.000000 49.5031519602:0.000000 49.5034823563:0.000000 54.3425436643:0.000000 54.3429236744:0.000000 54.3433036885:0.000000 54.3448237848:0.099239 54.3463312371:0.000000 54.3467112871:0.000000 54.3470913411:0.000000 55.7668409699:0.000000 55.7672360173:0.000000 55.767631069:0.000000 55.7692113178:0.100512 55.7706660554:0.000000 55.7710611449:0.000000 55.7714562386:0.000000 69.840812971:0.000000 69.8413666391:0.000000 69.8419203138:0.000000 69.8446887858:0.141436 69.8469017737:0.000000 69.8474555142:0.000000 69.8480092613:0.000000 70.0544609359:0.000000 70.0550171465:0.000000 70.0555733637:0.000000 70.0561295876:0.000000 70.056685818:0.000000 70.0572420551:0.000000 70.0577982988:0.000000 70.0583545491:0.000000 70.0589108061:0.000000 70.0594735439:0.000000 70.0600298141:0.000000 70.0661492237:100.000000 70.0716064898:0.000000 70.0721629058:0.000000 70.0727193284:0.000000 70.0732757576:0.000000 81.2673987546:0.000000 81.2680937154:0.000000 81.2687886851:0.000000 81.2715686532:0.099737 81.2740383498:0.000000 81.2747333998:0.000000 81.2754284587:0.000000 116.046563256:0.000000 116.04774912:0.000000 116.048935002:0.000000 116.050120902:0.000000 116.051306821:0.000000 116.052492757:0.000000 116.053678712:0.000000 116.054864685:0.000000 116.056050676:0.000000 116.057280998:0.000000 116.058467026:0.000000 116.070328301:41.389911 116.083377803:0.000000 116.084564231:0.000000 116.085750677:0.000000 116.08693714:0.000000 136.360720074:0.000000 136.36223057:0.000000 136.363741091:0.000000 +EMBL-MCF_specxxxxx_7,EMBL-MCF_spec24658,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,35,59.0125083923:0.125338 66.0334091187:1.831800 67.4686431885:0.097145 68.9942626953:0.191050 71.0486068726:1.244641 73.0749969482:0.171682 75.7445220947:0.105140 79.9856109619:0.099816 86.0232925415:1.007817 112.039100647:0.579737 113.08996582:0.109222 113.09765625:0.105680 114.054718018:100.000000 114.932899475:0.766543 115.038848877:0.558991 115.050613403:0.209440 115.058029175:3.018420 115.075042725:4.733047 120.061218262:0.105983 +EMBL-MCF_specxxxxx_7,EMBL-MCF_spec388914,L-proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,30,66.0333938599:6.892720 68.8465042114:7.550322 68.8498916626:4.864569 81.1460876465:3.182049 86.0231628418:4.644855 88.643661499:3.540911 92.7295227051:3.612092 114.054725647:100.000000 +EMBL-MCF_spec128577_1,EMBL-MCF_spec128577,5-AMINOPENTANOATE,C5H11NO2,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",M+H,Thermo Q-Exactive Plus,35,53.0394134521:0.336045 55.0550384521:29.021750 56.0502815247:24.395675 56.0583381653:0.267870 57.0342636108:0.199670 57.0536155701:0.193899 58.0658874512:4.383706 59.0485649109:0.260159 59.049911499:5.515515 59.0737228394:4.143178 60.0986366272:0.135816 60.794708252:0.141934 61.6865310669:0.154682 61.8474884033:0.129239 62.8678627014:0.149864 62.9213218689:0.150349 72.0814437866:2.096637 73.0654373169:0.194310 74.0104064941:0.214079 79.4624252319:0.144533 82.0656280518:3.353890 83.0496292114:11.003850 87.4668121338:0.254868 89.7706756592:0.122876 94.3081207275:0.126636 94.5493469238:0.148708 97.0340805054:0.129105 97.0924377441:0.138041 99.7085189819:0.130750 100.075973511:36.490759 101.025009155:0.166081 101.060012817:100.000000 101.093452454:0.148637 102.063247681:2.051315 102.506797791:0.120844 117.786651611:0.147949 118.012420654:0.598919 118.086349487:93.474862 118.122596741:0.355150 119.083076477:0.142500 119.089523315:1.507187 139.806594849:0.286979 +EMBL-MCF_spec36931_1,EMBL-MCF_spec36931,5-OXO-D-PROLINE,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",M-H,Thermo Q-Exactive Plus,35,50.1261749268:0.060748 59.012348175:0.090858 70.9538421631:0.048401 71.7605133057:0.082058 71.7641372681:0.249342 82.0283584595:2.162048 83.0316848755:0.455801 83.0488433838:0.060057 84.0440139771:1.169636 85.047454834:0.118094 85.0644760132:0.102688 120.111183167:0.060054 128.03414917:100.000000 129.037643433:21.836117 129.053848267:0.533829 129.090896606:2.117297 129.432632446:0.060445 130.038345337:1.404183 130.086242676:0.250733 +EMBL-MCF_spec38257_1,EMBL-MCF_spec38257,5-OXO-L-PROLINE,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",M-H,Thermo Q-Exactive Plus,35,51.0553016663:0.142479 65.5978164673:0.120717 69.7752685547:0.133113 70.9574737549:1.453913 75.447845459:0.142990 78.8702011108:0.124735 82.0283584595:1.592210 84.0440597534:0.744015 125.891151428:0.142896 128.03414917:100.000000 129.037521362:2.851831 +SM827301_1,SM827301,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Plus Orbitrap Thermo Scientific,35,53.0388:0.282352 65.0388:0.272609 77.0386:0.907062 92.0494:0.911754 93.0572:0.765587 94.0651:46.786887 95.0491:1.500206 105.0446:0.532749 120.0443:47.359159 122.0962:0.297760 138.0548:100.000000 166.0862:16.289199 +SM827301_1,LU102301,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),15,81.0699:0.674506 91.0542:0.318345 94.0413:0.313941 107.0491:0.333320 109.0648:100.000000 166.0864:0.602895 +SM827301_1,LU102302,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),30,58.0288:0.129172 81.0698:0.749676 91.0542:0.231712 94.0413:0.311526 107.0492:0.266967 109.0648:100.000000 166.0863:0.655996 +SM827301_1,LU102303,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),45,58.0288:0.550849 65.0386:0.248859 79.0543:0.588749 81.0699:3.893969 91.0542:1.886805 94.0414:1.511827 107.0492:1.734539 109.0649:100.000000 111.044:0.149895 +SM827301_1,LU102304,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),60,53.0386:0.191444 55.0178:0.192629 58.0288:1.408711 65.0386:1.502336 66.0464:0.118121 67.0543:0.192505 79.0542:2.694306 81.0699:13.948902 91.0543:8.673783 94.0414:9.503573 107.0492:6.663754 108.0569:0.115252 109.0648:100.000000 111.044:1.029935 +SM827301_1,LU102305,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),75,53.0023:0.143043 53.0386:0.895701 55.0178:0.889364 58.0288:3.911958 65.0386:8.268335 66.0463:0.863557 67.0542:0.360673 79.0542:9.705736 81.0699:30.558219 91.0542:28.146604 93.0335:0.219948 94.0413:35.540302 95.049:0.738728 106.0414:0.145854 107.0492:19.020940 108.0572:0.164108 109.0648:100.000000 111.044:3.263972 +SM827301_1,LU102306,Benzocaine,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",M+H,Q Exactive Orbitrap (Thermo Scientific),90,53.0021:0.652513 53.0386:2.650298 55.0178:1.791845 58.0287:8.247040 65.0385:29.348421 66.0464:3.725276 67.0541:0.363974 77.0386:0.172891 79.0542:22.980654 81.0699:39.585520 91.0542:58.116096 93.0334:0.720080 94.0413:100.000000 95.0491:2.257803 107.0491:34.518124 108.0568:0.280476 109.0648:75.519789 111.044:7.138537 +EMBL-MCF_spec107xxx_1,EMBL-MCF_spec107285,BETAINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",M+H,Thermo Q-Exactive Plus,35,52.0572242737:0.028822 57.2626113892:0.028542 58.0658798218:4.094391 59.07371521:5.343366 67.8219833374:0.028450 70.5534286499:0.029149 72.5048141479:0.033885 72.9337844849:0.083220 89.1365203857:0.030664 95.8635025024:0.028826 100.700485229:0.035938 102.055107117:0.037154 116.426246643:0.034854 118.042564392:0.126690 118.086349487:100.000000 118.127998352:0.150194 118.132217407:0.036517 119.083389282:0.048888 119.089485168:0.447345 +EMBL-MCF_spec107xxx_1,EMBL-MCF_spec107314,BETAINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",M+Na,Thermo Q-Exactive Plus,35,52.6068687439:0.061225 53.0006103516:0.079595 53.0361404419:0.163591 53.0372772217:0.087949 54.0551681519:0.067213 58.0659675598:0.275667 63.5065727234:0.069268 69.0225982666:0.065029 72.7075424194:0.067236 72.9859619141:0.203761 72.987739563:0.089247 74.0970687866:36.385476 75.100440979:0.101955 75.5580673218:0.064343 79.4131851196:0.068110 80.9952392578:0.091631 89.620803833:0.064548 96.0786819458:0.221870 96.1233062744:0.073200 97.0764007568:0.090314 107.073265076:0.076663 108.567695618:0.061878 114.089042664:3.717642 116.971992493:1.089444 116.995384216:0.082930 120.537857056:0.072764 125.094779968:0.081237 133.986465454:0.066700 137.648330688:0.080339 139.12272644:1.458726 139.987594604:0.149993 140.01184082:0.086473 140.068099976:100.000000 140.106842041:0.301782 140.118026733:2.180052 140.12651062:0.305201 141.070709229:0.573638 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004765,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+Na,Thermo Q Exactive HF,35,50.810675:0.011222 51.102235:0.013754 51.504114:0.009629 51.569186:0.012419 51.600475:0.014292 51.728477:0.011440 52.220556:0.012081 53.272344:0.010977 54.066842:0.009661 54.091877:0.008249 54.499441:0.018505 54.517976:0.016609 54.716594:0.021491 55.194619:0.011125 56.621533:0.010115 56.751955:0.009412 57.070738:0.031430 57.217559:0.007413 57.262001:0.012017 57.721824:0.012561 58.050347:0.012051 58.408808:0.010211 58.519288:0.010290 58.651438:0.011256 59.190279:0.012820 60.956776:0.008650 61.803798:0.012325 62.375727:0.018116 63.363289:0.011768 63.463596:0.008085 63.551908:0.010798 64.296392:0.008586 64.622445:0.013769 64.740152:0.008844 64.893759:0.013161 65.060278:0.011322 65.292215:0.009904 65.619372:0.008905 66.463772:0.013871 66.681034:0.013874 67.054972:0.018166 67.621832:0.012592 69.034390:0.008934 70.093177:0.010101 70.438843:0.007869 70.554215:0.008409 71.085967:0.021581 71.467825:0.011019 71.575046:0.011107 71.747131:0.023877 72.394790:0.009338 72.734625:0.016914 72.747323:0.010727 73.148080:0.010255 73.246012:0.014819 73.407163:0.009181 74.155503:0.011991 74.740611:0.007840 75.082906:0.008969 75.277454:0.008468 75.870786:0.010100 76.039300:0.015083 76.356016:0.009547 77.600326:0.009449 77.986188:0.007000 79.181036:0.011080 79.343555:0.011339 79.630847:0.008391 80.183955:0.010666 80.523088:0.012001 80.600066:0.013087 81.070506:0.020644 81.908616:0.014030 81.938528:0.009931 82.130340:0.010450 82.527056:0.010213 82.803453:0.013428 82.845607:0.011312 83.044332:0.012171 83.690495:0.015723 84.150304:0.010469 84.798886:0.008803 85.029064:0.093619 85.191167:0.008739 85.204562:0.014355 86.794044:0.010876 87.375600:0.016808 88.014519:0.009348 89.445695:0.011380 89.799306:0.014099 90.212012:0.015996 90.806522:0.013483 91.942554:0.013549 92.582365:0.008377 93.741187:0.010939 94.349966:0.012374 94.840739:0.009496 95.085657:0.010789 95.190811:0.012747 96.854597:0.009803 97.997118:0.014246 98.188401:0.013061 98.444308:0.012998 98.577270:0.011437 98.975910:0.013052 100.373894:0.011998 100.683430:0.007954 100.761486:0.011912 100.927359:0.016878 102.074321:0.012383 103.039137:0.009179 105.090832:0.018462 105.360935:0.015554 105.712443:0.015764 105.739816:0.008065 105.756221:0.013194 106.017915:0.011096 107.939363:0.013362 108.732857:0.013810 109.101379:0.018452 109.569579:0.014126 111.116744:0.009791 111.595166:0.023604 113.277852:0.018637 114.478328:0.010853 114.986527:0.010197 117.375931:0.008764 118.852069:0.012069 119.755268:0.012010 120.145335:0.011783 120.350674:0.015778 122.289043:0.018963 122.928239:0.013077 123.125559:0.014440 126.807219:0.009261 127.039457:0.015375 129.257258:0.008673 129.648461:0.010218 130.607920:0.012913 130.908233:0.012127 133.025273:0.011358 135.576543:0.008890 135.874609:0.016514 136.135019:0.014092 136.279274:0.008662 137.892441:0.014140 139.859005:0.016236 140.036920:0.009285 141.181086:0.013141 142.857363:0.012152 143.031722:0.036149 144.721126:0.012681 151.766504:0.015664 153.525438:0.010341 153.731192:0.013798 156.286402:0.016066 158.679915:0.010209 159.860258:0.012453 161.317186:0.007106 162.778025:0.017031 164.570491:0.010255 164.920864:0.009274 166.275717:0.015787 168.504123:0.009991 173.057559:1.488939 174.871096:0.010141 176.901335:0.009453 181.297463:0.012870 185.042253:9.842447 185.474603:0.010544 186.045554:0.523368 187.037096:0.099189 187.046941:0.013522 189.052500:0.566407 191.068007:5.490382 191.476312:0.009528 192.071443:0.315898 193.765375:0.008045 193.981171:0.011265 194.147508:0.010320 194.474274:0.013169 194.799229:0.009172 195.347832:0.012040 195.975324:0.008300 199.036764:0.821566 201.317046:0.011325 203.052757:22.941853 204.056264:1.340596 205.057124:0.022429 205.233506:0.012416 205.438961:0.008895 207.694602:0.009239 214.135249:0.472705 214.150572:0.581554 214.158911:0.243171 215.031129:0.019758 217.047313:56.494675 218.050615:5.568311 218.449517:0.013782 218.529464:0.009887 219.052344:0.156570 219.063139:0.093435 220.049475:0.007984 220.740085:0.011037 220.799164:0.013923 220.953104:0.009809 223.156045:0.011944 225.013449:0.123777 227.203378:0.013314 232.348619:0.010205 233.080647:0.046635 234.112744:0.413388 234.658118:0.014642 235.057893:22.854479 236.061316:2.382862 237.571888:0.010753 238.330728:0.010897 240.701745:0.013345 242.007687:0.019268 242.497606:0.016002 243.087284:0.008549 243.945742:0.013583 245.063054:0.012681 245.080975:0.140819 255.049413:0.009075 256.741454:0.010007 257.081439:0.018079 258.998106:0.206549 265.748188:0.018355 269.006942:0.013354 275.091699:0.310220 276.094781:0.017640 277.008305:0.268739 277.611472:0.008115 278.009464:0.016901 283.540112:0.016565 295.838265:0.011907 298.542600:0.012213 299.091222:0.113712 300.094474:0.014663 300.368224:0.017708 304.114962:0.014694 306.282000:0.010950 308.556386:0.014432 309.278320:0.093804 313.188439:0.012366 315.667072:0.014305 321.999339:0.011945 327.554119:0.016574 329.104618:0.015376 329.811748:0.014251 338.852137:0.012681 349.089776:0.245628 351.817325:0.010589 353.120916:2.561615 354.124038:0.237311 354.793959:0.013099 354.933816:0.015475 368.674514:0.009543 379.099903:5.865561 380.103220:1.020410 380.614850:0.009496 381.111166:0.040709 384.289358:0.008632 385.446281:0.015544 393.180604:0.012903 395.095259:0.336929 395.214587:0.267849 395.276860:0.238701 395.329966:0.009458 395.718993:0.012720 396.098551:0.107313 396.215032:0.017813 396.279180:0.051409 396.420459:0.013508 396.456124:0.615285 397.110362:100.000000 397.328348:0.082588 397.460478:0.067228 398.114069:17.245999 399.115520:2.169378 399.237427:0.018381 399.308489:0.091705 407.706666:0.014675 412.213008:0.012903 420.492328:0.008902 423.736611:0.008678 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004766,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+Na,Thermo Q Exactive HF,45,50.291872:0.286642 50.314117:0.201290 50.398136:0.249564 50.492357:0.369435 53.170254:0.259153 53.370368:0.245939 53.650726:0.240439 53.698492:0.194736 54.079081:0.176968 54.891412:0.247836 55.169971:0.146144 55.175040:0.207370 55.535200:0.163422 55.871474:0.150468 55.948180:0.208020 56.786975:0.250736 56.789153:0.165745 56.840689:0.233261 56.999692:0.205207 57.023154:0.386090 57.901649:0.306412 59.372319:0.210937 59.482729:0.179738 59.512083:0.292642 60.098428:0.207790 60.224650:0.158187 62.592018:0.241034 63.182763:0.279826 63.968524:0.174817 63.978153:0.242757 65.578897:0.167431 65.862951:0.164734 66.172271:0.206285 66.497148:0.181390 67.417859:0.261016 67.451161:0.250370 68.164352:0.351772 68.695640:0.151692 68.769737:0.332967 69.467014:0.249851 69.472206:0.340743 69.600484:0.232716 69.625522:0.177480 72.286846:0.161405 74.189700:0.211735 74.655021:0.161203 76.644148:0.150363 76.866975:0.260727 76.933510:0.179055 78.165076:0.162678 78.326284:0.169020 79.046650:0.200234 79.634423:0.223137 80.594274:0.272387 80.805078:0.376070 81.212191:0.231139 81.612674:0.216578 82.294102:0.367751 82.787770:0.168332 83.410795:0.219953 84.273941:0.182591 84.341194:0.359709 84.491710:0.238774 85.903089:0.223054 87.044577:0.160708 88.135462:0.284434 88.457742:0.172124 89.071624:0.267222 89.139787:0.161803 89.800416:0.168891 90.385784:0.280926 92.167875:0.182210 93.227458:0.238081 94.778876:0.266937 94.961390:0.356821 95.821838:0.199585 96.513432:0.243565 97.365680:0.193648 98.512326:0.312426 99.319700:0.255776 99.868236:0.215864 101.892797:0.245441 103.047571:0.304010 103.629651:0.189124 107.666334:0.313207 108.385318:0.222987 111.317474:0.313506 114.340229:0.267391 124.156046:0.205840 125.145700:0.403305 129.986981:0.181408 134.647245:0.171597 136.118929:0.263443 136.910011:0.256345 137.254715:0.367531 139.238708:0.265295 139.601901:0.195750 140.482629:0.268871 141.822717:0.240219 145.884523:0.265776 146.194853:0.260012 147.475082:0.273864 149.847691:0.360324 153.053456:0.177009 154.377748:0.256716 160.400893:0.240087 163.433400:0.423656 164.489209:0.277363 164.919767:0.283087 165.450968:0.250227 166.966478:0.224161 169.547393:0.182828 172.255917:0.181271 172.378790:0.255947 173.111548:0.187819 174.004230:0.185994 174.405138:0.210461 175.108515:0.201604 175.392403:0.148499 185.042298:7.317323 187.933658:0.393195 187.999293:0.379400 188.510879:0.250342 188.567583:0.366181 191.068069:4.237766 194.581806:0.215519 199.569560:0.236290 203.052806:24.753241 211.561225:0.389750 213.336333:0.282184 213.586606:0.310044 214.129123:2.672888 214.140771:15.309772 214.152448:7.675977 217.047233:100.000000 218.050476:7.336331 220.546949:0.216157 221.642591:0.343324 227.530992:0.369664 228.407640:0.305072 235.057673:27.939273 240.703285:0.180326 247.030462:0.282121 250.137146:0.173584 252.027688:0.186223 254.994436:0.274720 255.388424:0.185409 256.745875:0.193152 258.998635:0.266829 266.079894:0.388279 267.654632:0.258125 277.315010:0.242886 284.256858:0.259531 285.270722:0.296414 285.379510:0.244385 285.794373:0.289093 286.236298:0.489816 302.569689:0.339617 306.336266:0.171525 307.815762:0.229954 314.349391:0.231322 322.852405:0.178844 337.789918:0.245006 345.687126:0.213045 348.261010:0.372142 351.235962:0.176416 353.311110:0.386310 353.901220:0.232376 354.005342:0.237542 354.245943:0.200864 355.737087:0.225153 360.498677:0.377551 361.602204:0.224303 363.035884:0.179501 367.552376:0.346432 376.102570:0.221369 379.100082:0.435652 381.009394:0.437594 392.316067:0.396484 396.457769:1.023933 397.110811:22.421118 398.114179:0.579765 404.037589:0.200769 410.381374:0.181189 413.533290:0.192424 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004767,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+Na,Thermo Q Exactive HF,65,50.077123:11.739013 50.739286:7.700284 50.875940:11.843003 51.088842:8.206889 52.382958:11.894099 53.135909:8.466632 53.386498:10.647062 53.542022:9.451332 54.399715:5.694740 54.869749:10.199048 55.055028:16.687354 55.349491:9.515127 55.471935:10.556077 55.519985:6.905906 55.823550:6.855604 57.031343:6.934465 57.033482:8.454007 57.160868:9.304306 57.440152:9.430346 57.452366:8.955852 57.999266:6.231617 58.267700:9.415246 58.646560:8.455486 58.745745:10.927879 59.361780:6.184569 59.751983:8.290914 59.817793:12.250856 60.253236:7.395868 60.258128:9.664340 60.472106:10.284882 60.517404:9.933435 60.519174:10.178908 60.806090:7.549789 60.987380:10.605467 61.881489:14.952185 62.084782:5.977544 62.153867:6.771435 62.330724:8.639680 62.665290:8.881693 63.137181:8.046755 63.481532:10.853617 64.102193:8.451505 64.137291:13.336507 64.560683:9.189229 64.872646:8.171569 65.176177:8.371698 65.180675:9.504529 65.363297:13.282645 65.410963:7.720390 65.647367:9.900097 65.745409:13.128358 66.057422:10.339161 66.207812:16.446935 66.214543:12.645515 66.984020:9.155342 67.146195:14.584399 67.553918:10.572850 67.606431:8.003985 67.895509:6.952498 68.951596:15.118580 69.034002:10.155396 69.768178:8.817668 69.801196:7.525686 70.804343:9.115211 70.806850:7.034606 71.111925:15.536160 72.020948:7.001022 72.825644:9.654823 73.029369:6.529843 74.888325:6.474018 74.933777:10.320279 74.989341:5.891847 75.101044:8.026874 75.387327:13.869311 75.883068:11.797791 75.923973:9.020309 76.953807:13.150080 77.299656:12.470903 77.908134:10.453582 78.074349:8.314687 78.884348:10.399231 79.345431:9.546509 80.438518:8.823068 81.084763:10.599689 81.108573:11.115757 81.179295:7.022586 81.181327:12.939309 81.348416:13.871713 82.220476:6.344572 82.360313:10.153822 82.604557:9.293573 82.696395:5.793922 82.722742:9.032455 82.931957:6.932416 83.128925:7.083101 83.278436:10.388987 83.910490:5.892679 84.424713:7.013939 84.581389:9.395238 85.426314:8.151734 90.886528:13.168281 91.937379:10.048593 92.083720:7.649172 92.314337:11.140691 93.588636:8.231492 93.779709:14.402729 94.735388:11.800587 95.075268:10.143123 95.548796:24.632732 95.919515:11.030388 96.253780:9.655509 96.472653:6.175625 96.518482:11.089504 98.976084:39.974166 100.008134:10.957421 104.492333:6.515993 105.533089:8.134044 106.957604:8.234424 107.456064:14.331576 107.827742:6.992564 108.808078:6.956832 108.871459:14.138412 109.665285:10.580005 110.097308:7.160820 110.261339:6.828943 111.379388:9.605315 111.823085:7.346890 112.587437:14.078870 112.980127:9.448403 113.756928:6.996164 113.776993:14.452535 114.301569:9.474584 115.309952:15.367166 116.603807:9.123549 116.772479:5.807480 118.080707:7.354925 118.255399:6.690636 120.939608:6.862196 123.857761:11.702419 124.825414:11.518107 126.250816:10.678415 127.320116:7.038840 128.589025:8.859551 128.722328:11.112696 128.743328:11.561416 131.223441:10.493044 133.069251:7.750665 133.951934:11.821853 135.311457:8.741656 136.503459:6.006305 137.810130:11.225856 137.891485:13.426054 138.195136:7.764073 138.969588:6.366368 139.175008:6.811476 140.475481:8.804766 141.421536:5.919175 141.659284:7.615612 142.145195:14.537603 144.861097:9.215348 146.720395:9.198667 147.268843:10.764132 147.623900:8.723956 147.891391:7.924883 148.019767:11.555371 149.477405:8.043001 151.715483:14.358210 152.716779:10.425497 153.893940:8.966743 154.832213:13.045119 155.337707:13.375059 155.989739:8.550172 163.675984:10.710801 164.514517:11.521897 164.613493:11.992067 165.086934:14.686391 165.754167:8.935088 168.546477:13.736387 168.615245:8.270692 169.047084:6.474974 169.279834:6.608751 169.408196:8.893119 171.581717:12.261893 175.234333:9.840897 177.823370:10.198081 178.584547:10.173401 178.878130:10.399806 180.768540:11.993213 184.665938:9.046935 185.058855:17.115027 186.674718:7.995379 189.447647:9.053547 201.314155:15.977087 203.520422:12.928873 207.181202:8.987695 217.953897:7.842611 218.640972:6.569061 218.954262:17.051380 219.036902:15.424352 219.275224:6.389159 220.170021:81.141396 220.177812:100.000000 220.191711:72.495210 220.226506:7.201397 221.619628:9.991751 223.224653:11.448137 236.415790:12.120169 246.191274:11.340667 246.809922:7.666341 247.412719:9.638622 253.911207:7.256608 256.115703:7.067352 260.444697:11.739721 265.171347:7.485656 265.627950:11.507197 268.220257:6.502345 271.990845:9.002668 274.123270:6.673062 278.352152:12.077158 282.329124:9.453128 285.568525:9.619689 288.563726:6.729509 291.451054:10.490340 293.413520:8.154911 294.678777:14.678355 295.086587:9.322052 301.896983:8.320727 307.853593:8.760624 311.195445:9.493529 324.998877:7.971823 350.184931:9.054240 352.390618:11.437192 365.502971:8.024946 365.582250:16.554574 367.027823:7.605153 386.885255:10.120403 388.238613:10.721067 399.286137:12.723979 404.153453:9.079737 404.574468:10.855682 406.229457:15.648012 413.700192:7.232840 418.604421:11.329896 420.327904:11.771134 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004768,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+K,Thermo Q Exactive HF,35,50.348437:0.012559 50.565674:0.012258 50.655566:0.019067 50.899435:0.005046 50.916374:0.012518 51.087534:0.016635 51.194505:0.011723 51.399228:0.004636 51.452796:0.005764 51.478273:0.011573 51.773815:0.012930 51.828544:0.011839 51.850718:0.010508 51.863785:0.011849 52.280336:0.016995 52.471864:0.011753 52.626528:0.018192 53.088866:0.008876 53.931394:0.012598 54.182363:0.011769 54.222033:0.012905 54.278646:0.012201 54.497212:0.005746 54.653926:0.013415 55.055047:0.192452 55.965256:0.010995 56.170393:0.012965 56.424848:0.013317 56.668828:0.012080 56.688419:0.028385 56.965651:0.008907 57.034345:0.016094 57.070688:2.661053 57.145023:0.014071 57.312955:0.011884 57.716649:0.019774 57.836153:0.013111 58.065951:0.005435 58.633978:0.013778 59.049920:0.038257 59.061162:0.151348 59.152096:0.012876 59.795085:0.019209 59.991035:1.072372 60.045188:3.495661 60.237825:0.013965 60.550482:0.012429 60.694087:0.019056 60.734254:0.015887 61.229263:0.019177 62.060906:0.017862 62.875731:0.012536 62.982504:0.097228 63.400924:0.015922 63.895798:0.016468 64.009181:0.012854 64.250710:0.012805 64.274793:0.011675 65.672534:0.017931 65.799567:0.020453 66.212088:0.024493 66.267457:0.020747 66.291782:0.014551 67.055004:0.478872 67.121272:0.014058 67.283382:0.020867 67.287826:0.025838 67.498555:0.005188 67.697323:0.022071 68.244770:0.009442 68.290539:0.016308 68.433156:0.013063 68.618408:0.020934 68.623952:0.014365 69.034238:0.141945 69.070622:0.504334 69.146669:0.020617 69.238657:0.015297 69.877545:0.009309 69.884789:0.012095 70.065940:0.056202 70.288324:0.012315 70.679438:0.021508 70.743279:0.012328 71.049791:0.087610 71.086230:0.364401 72.081500:0.468051 72.152851:0.017554 72.660196:0.013869 72.761324:0.014167 73.029028:0.025667 73.047547:0.286842 73.589814:0.012816 74.570673:0.025782 75.026368:0.010343 75.062186:0.012413 75.254250:0.012169 75.603152:0.011412 75.800955:0.011680 76.076377:0.050117 76.912626:0.015226 77.435867:0.019058 77.508166:0.017836 78.648629:0.022155 79.021885:0.654098 79.055035:0.009879 79.177560:0.016877 79.284789:0.016867 80.948514:0.112037 81.017588:0.068123 81.070524:0.897135 83.049749:0.887776 83.086145:0.646329 83.558266:0.014939 84.053097:0.131761 84.357586:0.020866 85.029010:0.449326 85.040239:0.372760 85.065425:0.094561 85.101767:0.151901 85.611826:0.015396 85.710311:0.018904 85.781005:0.021048 85.926234:0.020707 86.096988:0.008178 86.837515:0.024176 87.044592:0.211973 88.022199:0.949690 88.350620:0.014318 89.060292:0.544703 89.542325:0.005118 89.869477:0.021514 91.054859:0.316436 91.057909:1.177390 92.308930:0.004552 92.707053:0.018456 93.070306:0.048120 93.242583:0.012809 94.145780:0.016457 94.323093:0.015347 95.086054:1.138366 95.603405:0.014194 95.694918:0.014597 96.291627:0.027753 97.028932:0.025033 97.065166:0.005400 97.101660:0.534174 97.286199:0.013327 97.337267:0.015404 98.975832:0.610556 99.044806:0.007086 99.071884:0.021182 99.229423:0.013486 100.029193:0.012927 100.075951:0.030619 100.293397:0.014712 100.351691:0.012538 100.675709:0.014138 101.003552:0.190061 101.060183:0.009444 101.489310:0.014023 102.044037:0.012799 102.223310:0.014364 103.054768:0.006895 103.709376:0.015681 103.822307:0.013003 104.992747:0.294118 105.070203:0.006968 105.609924:0.015272 105.634874:0.021723 105.946341:0.004959 106.313658:0.013978 107.085919:0.235987 107.832303:0.017777 109.043952:0.006145 109.101633:0.645166 111.044355:0.062790 111.080909:0.005645 111.116996:0.051072 111.578542:0.013013 112.076132:0.008391 114.600239:0.012879 115.039496:0.008009 115.393336:0.024039 116.053183:9.971755 116.262350:0.014964 116.986256:0.391004 117.070358:0.007224 117.638201:0.011354 119.085846:16.464575 121.065062:0.254813 121.101391:0.053156 122.138666:0.017888 123.116858:0.150084 124.609371:0.016833 124.835518:0.015830 125.020621:0.016520 125.096340:0.025799 125.710813:0.014524 127.039273:0.021128 128.143493:0.550912 128.951292:0.016656 128.985973:0.005643 129.021649:0.012684 129.054710:0.022858 129.747645:0.014289 129.865417:0.022057 131.535482:0.015453 131.659675:0.025530 133.064861:0.122511 133.086019:0.125377 134.319669:0.019993 134.996748:0.254103 135.002775:0.101249 135.080593:0.248618 135.116859:0.008144 135.889492:0.013188 136.539333:0.010261 137.095939:0.013223 137.870832:0.005477 138.479348:0.013939 140.068260:0.017008 140.562139:0.013979 143.031395:0.016387 143.279790:0.013760 144.639517:0.005202 145.049803:0.015539 146.996620:0.008027 147.043532:0.007207 147.273568:0.013377 147.329732:0.012098 148.192133:0.012193 148.263018:0.014593 148.691341:0.016290 149.023691:0.014792 149.059900:0.042999 149.132236:0.005761 150.860241:0.016646 151.321091:0.010598 151.450415:0.029022 151.802645:0.014582 154.097804:0.006276 154.644698:0.012632 155.596028:0.013779 157.046629:0.013818 157.523035:0.014343 158.996631:0.057281 159.044188:0.008123 161.110518:0.013224 161.132382:0.013628 161.519793:0.012401 162.031277:0.032152 163.037452:0.018861 163.073690:0.019556 164.012658:0.013723 164.920648:0.515507 164.930321:0.013259 165.090546:0.014095 166.141125:0.015482 166.981234:0.015904 167.070082:0.039450 168.073779:0.054821 168.455357:0.019323 169.286043:0.016231 171.041886:0.057052 171.239232:0.023509 172.115491:4.632719 175.038765:0.006904 176.989400:0.005720 177.007104:0.079150 177.054763:0.044015 179.037593:0.006547 181.300779:0.013164 182.018210:0.013366 185.021399:0.600510 185.042161:15.613035 186.025784:0.018287 186.045794:0.804449 187.028235:0.009826 189.015779:0.550268 189.052366:8.496324 189.061833:0.027155 189.246629:0.013729 190.055793:0.457181 191.068922:0.005805 192.961665:0.008077 194.999749:0.020958 197.020974:0.053190 201.006340:0.005652 201.036620:0.028528 203.031590:1.381431 203.052678:15.045905 204.056236:0.761034 204.962314:0.039876 206.932316:0.019927 207.022623:0.006492 207.032914:0.363194 207.062884:6.446206 208.066362:0.344129 208.076469:0.031493 208.895651:0.014867 210.184951:0.006917 210.972412:0.006626 213.954571:0.177594 213.966095:0.912848 213.979613:0.492823 213.982580:0.522342 213.990262:0.146494 214.022832:0.021103 214.433703:0.013047 215.031564:3.112584 215.177548:0.015218 216.034982:0.059356 216.300760:0.013412 219.017923:0.162404 219.174960:0.030031 221.064981:0.015226 221.078574:0.756611 221.803757:0.017583 223.027578:0.059296 225.043741:0.478517 226.046788:0.006692 226.974276:0.005988 229.973126:1.561030 229.986199:0.019610 231.033223:0.023868 232.034512:0.020639 233.013132:0.074997 233.042100:18.339893 233.079527:0.027634 234.045493:1.735391 234.861222:0.021685 235.058005:1.347648 235.682730:0.022236 236.065464:0.382978 237.028210:0.235981 237.912961:0.017324 237.987605:0.014106 243.054772:0.018346 243.988940:0.005812 248.232401:0.013353 248.791222:0.015169 249.043748:0.363080 249.073825:0.394676 250.081240:33.577741 251.022933:0.476694 251.052905:12.558108 251.089008:50.181358 251.178627:0.020739 252.056098:1.191438 252.092441:5.457046 253.094206:0.088545 256.964387:0.157382 258.016163:0.019056 263.089335:0.057581 263.861141:0.014294 265.961541:0.027736 266.142544:0.008218 266.655896:0.015314 267.054672:0.036532 267.906228:0.015605 267.963288:0.013268 268.091621:0.236577 269.033393:1.728880 269.099783:0.966284 270.036861:0.050370 270.287012:0.014593 274.975075:1.371157 275.024085:0.006775 276.909939:0.008187 276.970443:0.440620 277.911264:0.066088 279.405207:0.020346 282.913044:0.022049 284.153291:0.578303 285.155437:0.016296 286.035876:0.133496 287.043816:1.916953 288.047179:0.042499 288.990159:0.034945 290.075698:0.020492 290.494505:0.020323 290.948016:0.009792 291.983692:0.038699 292.985542:0.836724 293.033921:0.109743 294.980952:0.276778 296.294708:0.261581 298.169181:0.071888 301.140624:0.125502 302.120135:0.005928 302.163946:0.308361 302.854408:0.013238 304.113839:0.017080 309.946255:0.007728 311.043641:1.464536 311.294334:0.392171 311.443451:0.023739 312.046861:0.051983 312.330030:0.015705 317.615248:0.016554 318.722233:0.007138 318.920249:0.039800 319.922081:0.120148 319.995589:0.016651 320.130376:0.027250 321.094697:0.725072 323.113513:0.012616 324.971010:0.016993 329.054419:0.289281 329.115403:0.014839 329.242755:0.383914 330.247214:0.016279 331.215434:0.009816 333.096986:0.024654 336.839240:0.014079 339.395984:0.017668 341.768674:0.012517 343.478944:0.022523 344.976582:1.105857 351.105164:0.231356 351.251342:0.033249 352.112673:0.021886 352.394275:0.086607 353.120891:0.142442 353.842594:0.007657 355.136401:0.374672 357.151982:4.597678 359.951258:0.015161 366.409490:0.829683 369.115815:0.514720 373.930147:0.015976 376.318849:0.384074 377.084456:1.336213 378.086948:0.059102 378.409481:0.508472 381.113048:0.016953 381.260318:0.015061 382.123315:2.051372 383.130984:2.659541 384.134897:0.180000 384.744179:0.029169 392.491400:0.011868 394.298833:0.062841 395.094739:5.038258 396.098870:0.758330 396.420076:2.733374 398.118394:0.162639 407.950414:0.021575 411.198349:0.241045 411.235170:0.014515 411.270690:0.036699 411.307919:0.137385 411.342172:0.012665 411.477261:0.029731 412.163379:0.025067 412.198109:0.103414 412.319727:0.149389 412.393086:0.051051 412.493147:0.025942 413.106086:43.273441 413.141956:100.000000 413.323091:6.890562 414.109343:7.594266 414.145307:18.244238 414.212050:0.015078 414.298359:0.017949 414.327439:1.345911 414.373605:0.023682 414.408543:0.105610 415.042536:0.757729 415.111636:0.894991 415.154033:3.752037 415.302778:0.823853 424.537728:0.014239 427.917273:0.013229 432.739161:0.015720 436.058817:0.010870 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004769,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+K,Thermo Q Exactive HF,45,50.175086:0.183738 50.179197:0.138681 50.338304:0.207805 50.741486:0.182159 50.856945:0.197604 51.590322:0.148305 51.955949:0.141583 52.255210:0.154201 52.292519:0.167745 52.418800:0.209041 52.433571:0.195324 52.607216:0.153546 52.812276:0.170074 53.050448:0.172000 53.168602:0.156067 53.254889:0.162626 53.321197:0.126374 53.700950:0.154562 54.237002:0.190429 54.482092:0.177885 54.747559:0.188714 55.055038:3.325926 55.538550:0.164081 55.820755:0.186839 55.842235:0.054948 56.268401:0.148774 56.514887:0.160379 56.905926:0.227459 56.965633:0.861283 57.001099:0.275862 57.034284:0.237951 57.070688:21.846710 57.904805:0.139257 57.932427:0.113737 58.124983:0.120089 58.294882:0.134759 58.394752:0.162962 58.769771:0.231837 59.049909:0.062647 59.061278:0.100917 59.306137:0.246915 59.501034:0.164344 59.521207:0.068204 59.991043:10.566054 60.045165:14.759123 60.299070:0.235764 61.011509:0.065035 61.034776:0.183985 61.293620:0.169133 62.245267:0.161858 62.755710:0.192383 62.851023:0.184810 62.982623:0.321640 63.671268:0.160194 63.716277:0.115853 63.745269:0.061497 63.782947:0.235464 63.992215:0.127948 64.063681:0.185178 64.804276:0.054427 65.230621:0.214290 65.304891:0.170050 65.872905:0.178017 67.054978:3.374524 67.125877:0.150019 68.352992:0.189555 68.705117:0.199692 69.034292:0.442941 69.070673:3.436958 69.613249:0.159152 69.638535:0.224027 69.789169:0.195513 70.065825:0.453854 71.049846:0.339811 71.068638:0.164940 71.086249:1.554828 71.711496:0.253204 71.829652:0.180867 72.081497:1.329110 72.574578:0.180906 72.638608:0.136986 72.969371:0.200889 73.047469:1.451809 73.245261:0.157423 73.422049:0.158750 73.800401:0.219890 74.000702:0.160796 75.315633:0.197122 75.397608:0.140277 76.076369:0.088461 77.305851:0.174030 77.449558:0.160536 77.612865:0.059519 78.802366:0.172519 78.907520:0.171577 78.955159:0.167547 78.994711:0.234066 79.021913:1.350566 79.054923:0.476493 79.580654:0.138859 79.624062:0.155953 80.948525:0.246765 81.017602:0.243971 81.034154:0.172805 81.070517:5.252274 81.096463:0.169907 82.244470:0.174768 82.960714:0.154447 83.049766:2.689123 83.086150:1.521852 83.366448:0.152062 83.959193:0.124727 84.062546:0.111990 85.029062:1.349866 85.040411:0.083371 85.505116:0.166407 87.007538:0.171681 87.044727:0.443335 87.482233:0.132750 88.022188:11.013397 88.454908:0.156558 88.965995:0.185150 89.060336:1.413251 89.618881:0.201886 89.828694:0.117631 90.145772:0.199040 90.354871:0.186053 90.600207:0.056615 91.054884:3.585071 91.057963:5.626022 91.553607:0.122014 92.194847:0.062325 92.613020:0.161684 93.070389:0.575179 93.099202:0.220754 93.200552:0.234058 93.538674:0.198388 94.551897:0.160688 94.773440:0.280962 94.985363:0.133627 95.049747:0.093388 95.086069:5.729944 95.474244:0.216697 95.605089:0.155514 96.683812:0.155243 96.871291:0.210856 97.026248:0.145517 97.029063:0.327619 97.101716:0.521278 97.377056:0.122359 97.898143:0.182984 98.207686:0.114843 98.975838:7.298490 99.045058:0.154799 99.775632:0.131044 100.679866:0.134986 101.059868:0.260387 103.054673:0.076475 103.264209:0.216339 104.947065:0.177177 105.127943:0.127998 105.415654:0.061756 106.397302:0.219001 107.005776:0.244397 107.049501:0.086679 107.085895:1.481213 107.329707:0.166476 107.553818:0.271802 109.065184:0.150292 109.101430:1.108255 109.145929:0.116409 109.283833:0.203569 109.469312:0.222716 110.598071:0.182827 110.630130:0.152699 110.638567:0.137881 111.044322:0.069742 111.167043:0.237234 112.383306:0.129221 112.613189:0.187766 112.646642:0.112338 114.725842:0.155803 116.053212:44.192888 116.986202:3.099854 118.687848:0.151772 119.085852:66.712751 119.090588:0.102337 120.033088:0.124304 120.250867:0.287327 120.725832:0.224556 121.065139:0.741984 122.216462:0.268500 123.117615:0.182936 123.944709:0.240370 128.143427:1.005095 128.986359:0.228810 129.310983:0.208004 131.735720:0.165234 133.065063:0.147094 133.343197:0.165235 134.113714:0.236747 134.996610:0.741745 135.304707:0.234031 135.315262:0.246762 137.093853:0.254482 138.290634:0.132965 138.871309:0.125372 139.004113:0.229182 139.356785:0.203673 140.069662:0.136956 140.959418:0.213113 143.100941:0.180252 143.926579:0.195353 144.185890:0.194961 144.246175:0.172738 145.272329:0.208125 146.113396:0.178259 147.201575:0.208050 149.059976:0.076790 149.713837:0.204111 151.112317:0.229338 152.052344:0.251742 160.669591:0.137714 162.031083:0.178883 162.641467:0.204466 163.039640:0.251271 164.062201:0.187052 164.696491:0.202113 164.920891:1.452325 165.027920:0.156651 166.402278:0.161717 166.479502:0.254089 167.775718:0.166789 167.855358:0.139029 168.684793:0.179619 169.016972:0.087137 171.346612:0.162321 172.115381:6.703306 172.285392:0.232779 172.304537:0.244761 172.511569:0.189154 173.200624:0.133306 174.517897:0.168129 176.282580:0.153754 176.869967:0.273878 177.822839:0.229528 179.023076:0.083049 180.835069:0.181196 185.042193:15.127389 185.824375:0.160129 186.373784:0.165177 189.052259:100.000000 189.987052:0.173739 190.055718:6.596019 191.401939:0.210624 192.587426:0.151218 194.456623:0.172099 195.033346:0.112938 196.113902:0.165475 196.989758:0.264724 202.049128:0.234196 202.444974:0.180881 203.032022:0.250122 203.052588:18.512059 204.665251:0.126463 207.032911:1.532901 207.062844:10.602022 211.002756:0.253593 211.591307:0.176472 213.604543:0.243887 213.968580:11.870858 214.546562:0.233665 215.031393:2.396768 218.288723:0.195539 218.472263:0.199663 219.017959:0.145208 219.275079:0.136189 221.439379:0.164907 222.251257:0.236293 223.027993:0.245357 224.480967:0.265762 225.043415:1.244783 229.972724:1.225181 233.013200:0.085246 233.041937:29.779276 234.045260:1.071888 234.894534:0.166381 234.990406:0.234084 235.057816:11.954301 235.069991:0.143279 237.028376:0.726851 240.781133:0.183053 241.859196:0.206098 243.468273:0.213472 243.635596:0.212679 243.980676:0.180998 249.091018:0.259937 250.081151:93.640121 251.022544:0.713735 251.052798:13.947878 251.088662:34.551651 252.057851:0.262667 252.092473:0.344123 252.311143:0.191032 252.949275:0.085117 256.964587:0.189296 257.152028:0.247009 257.793467:0.236752 260.042360:0.244892 262.657527:0.247504 269.033151:7.051524 269.992979:0.177997 274.975117:3.110733 276.233132:0.181395 276.970884:0.344110 277.911138:0.563431 282.444325:0.067311 284.153536:1.863219 287.043710:9.547149 288.047781:0.096166 288.818942:0.061718 292.985531:1.268836 293.324991:0.261170 293.955496:0.214809 297.893215:0.154046 298.168588:0.288346 302.164655:0.516597 305.022338:0.210361 311.294339:0.484350 316.180292:0.077927 319.049192:0.067789 319.808851:0.144004 321.094357:2.719998 322.445246:0.195472 332.042200:0.189705 336.669472:0.236197 343.670675:0.189932 344.803583:0.271117 344.976580:3.874755 348.404375:0.232532 352.135184:0.253634 357.151950:5.372254 366.409399:2.564941 368.824009:0.159159 377.252554:0.283256 383.299784:0.227399 383.473793:0.140089 388.757239:0.166294 394.583375:0.237656 395.096069:0.082625 396.421256:0.267758 413.106462:8.024872 413.141904:22.436583 413.323373:2.421746 414.144763:1.963231 415.302534:0.424521 428.668762:0.201869 430.087806:0.249218 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004770,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+K,Thermo Q Exactive HF,65,50.276741:0.255358 50.459141:0.356575 50.685041:0.368993 50.766106:0.220287 51.404994:0.471769 51.549760:0.434605 51.581975:0.283760 51.944100:0.377404 51.985307:0.281515 53.039417:0.196696 53.153152:0.338117 53.178466:0.280809 53.233309:0.118447 53.604153:0.368695 54.062205:0.314036 54.089115:0.243396 54.124538:0.113106 54.255906:0.381666 54.709797:0.114057 54.996336:0.285882 55.018544:0.142792 55.055079:15.903550 55.080078:0.260784 56.050314:1.272417 56.107864:0.339084 56.471537:0.311536 56.965606:29.519084 57.034263:0.134122 57.070700:44.680009 57.746775:0.456824 58.065900:0.564637 58.596710:0.294830 58.707626:0.244022 58.893873:0.438600 59.052419:0.291594 59.061151:0.232915 59.297310:0.486948 59.372904:0.447847 59.479128:0.498587 59.536033:0.312137 59.744575:0.461134 59.792599:0.325119 59.810965:0.307541 59.831890:0.377474 59.991057:34.145702 60.009979:0.348537 60.045214:19.489689 60.259583:0.132196 60.647208:0.425507 61.011397:0.219838 61.210456:0.433814 62.019226:0.169081 62.200892:0.262650 62.222387:0.343558 62.898626:0.337428 63.354894:0.327731 63.540836:0.331808 63.998403:0.153891 64.084594:0.228877 64.619547:0.308951 64.929723:0.447095 65.091502:0.296172 65.883145:0.383198 65.909939:0.324458 67.055039:13.340413 67.102473:0.300202 68.364578:0.405951 68.822696:0.304155 69.034320:3.834076 69.070644:5.117378 69.345580:0.246647 70.065922:1.995227 70.140247:0.448193 70.855210:0.462146 71.050047:0.284667 71.086329:0.876508 71.513481:0.292265 72.081407:0.438528 72.539221:0.219851 72.799267:0.411087 73.047539:1.395743 73.660057:0.315553 74.641182:0.442670 76.076441:0.157823 76.982946:0.344134 77.574027:0.307297 77.696235:0.295970 77.840745:0.115301 78.047265:0.119819 78.295414:0.334981 78.829322:0.326895 79.021928:1.268475 79.054942:7.322220 79.118317:0.275871 79.146697:0.347367 79.253397:0.293428 79.301526:0.228502 80.595769:0.412421 80.948597:0.301716 81.017711:0.164205 81.034179:0.136173 81.070551:10.337726 82.405841:0.278172 83.049712:3.128559 83.086070:0.181267 83.205169:0.339194 83.225340:0.259255 83.457116:0.252076 83.862485:0.350374 84.053089:0.524319 84.081494:0.534419 84.960373:0.397197 85.028970:1.585206 85.040355:0.969726 85.435148:0.331504 86.253400:0.371619 86.794679:0.278410 87.587483:0.323095 88.022188:34.868911 88.076461:0.141876 90.075281:0.115031 90.346459:0.237128 90.493817:0.434106 90.676243:0.235034 91.054812:35.305517 91.057915:7.934511 91.573893:0.392895 93.070473:3.106890 93.426496:0.467686 93.470844:0.345101 94.282037:0.427077 94.608023:0.236928 94.958697:0.448782 95.049698:1.932730 95.086052:5.269640 96.735767:0.338619 96.878035:0.456343 97.040156:0.185691 98.975884:17.664323 98.979290:0.161990 99.031207:0.337493 99.286705:0.418949 100.671787:0.508804 100.676660:0.449723 101.621860:0.105612 102.012850:0.108306 102.575169:0.337093 103.027306:0.320985 103.054696:1.326360 103.679854:0.310306 103.703883:0.303326 104.062650:0.459084 104.239352:0.106660 105.045501:0.127036 105.070329:1.315734 107.049735:0.498335 107.085981:3.834686 109.065251:0.169183 110.044711:0.122008 110.966538:0.303027 111.338481:0.370566 112.039978:0.279761 112.740441:0.400727 113.384646:0.437027 113.751130:0.310185 114.452125:0.335372 115.908700:0.466424 115.993202:0.236828 116.053175:30.727849 116.057484:0.200932 116.986227:14.474533 117.070176:3.511933 117.632200:0.304651 118.815353:0.274342 119.049038:0.363527 119.085851:100.000000 121.065261:0.930724 124.103289:0.118014 125.151956:0.383798 125.757826:0.460405 128.985804:0.191309 129.330463:0.116642 130.109730:0.324299 133.090561:0.386941 134.924463:0.110108 134.996598:3.822936 135.639995:0.283638 138.666513:0.382313 138.907603:0.437033 139.958600:0.405770 142.455688:0.485917 144.587223:0.262181 146.007200:0.223530 146.931419:0.329025 146.996644:0.473221 147.974428:0.432032 148.352327:0.458772 149.010887:0.129092 149.721902:0.438587 151.006638:0.391513 153.007059:0.149685 153.812985:0.395654 155.281877:0.336087 156.571755:0.137121 156.825811:0.398671 158.771318:0.324473 158.939786:0.362168 159.433942:0.135909 161.345801:0.487204 162.991193:0.126685 163.135404:0.320237 164.183511:0.392976 164.690158:0.424252 167.071212:0.119514 168.145148:0.140822 168.855411:0.428176 168.863550:0.368322 169.017212:0.643131 169.256195:0.273221 169.290901:0.507894 170.885416:0.289557 171.375814:0.422638 172.740291:0.338089 175.036203:0.440694 176.406247:0.426842 179.520942:0.391107 179.806659:0.415399 181.000588:0.492177 182.458332:0.350897 183.643183:0.282169 183.878528:0.436233 185.651599:0.511884 186.969417:0.323153 187.027922:0.249803 189.022190:0.149189 189.052400:45.346141 190.055702:0.506076 192.895559:0.470542 194.829910:0.496816 195.032620:1.484533 195.418457:0.327841 197.011521:0.138441 198.754601:0.362625 200.687228:0.292219 202.491967:0.394495 205.017303:0.131164 206.615397:0.123851 206.636102:0.347895 207.033346:1.915223 214.096997:0.242508 214.338714:0.369374 220.153339:1.871714 220.165261:3.131854 220.177701:2.896187 220.931408:0.346184 221.748675:0.341517 222.674827:0.272620 223.027797:1.238634 224.306693:0.597786 225.043582:0.683790 228.162873:0.410163 228.555831:0.353091 230.465034:0.269052 230.803764:0.120857 231.301548:0.440286 231.434123:0.463520 233.186431:0.436834 234.899404:0.258559 235.057824:0.897366 235.900021:0.198647 236.531987:0.335838 239.604297:0.444043 240.841785:0.112790 246.137496:0.123134 247.990561:0.507728 248.642557:0.122545 248.813610:0.386273 251.022927:0.518986 252.950138:0.290585 253.458076:0.443658 254.197571:0.303057 261.927991:0.290871 262.106333:0.316075 265.950936:0.381593 269.033009:1.112565 270.523516:0.265610 272.622472:0.355931 272.896050:0.569295 273.046806:0.133809 274.162227:0.355227 281.322415:0.280197 284.154118:0.204496 284.508672:0.381424 287.043896:1.082642 287.799393:0.348043 293.530290:0.470968 305.280605:0.512617 308.536614:0.119616 313.272753:0.391601 315.944157:0.376624 318.947674:0.254832 327.116737:0.122126 338.306936:0.468363 344.976790:3.271520 349.623226:0.431983 349.895736:0.119697 363.375491:0.505470 366.593597:0.120073 374.008340:0.347449 385.656050:0.423012 394.415562:0.258360 396.221743:0.249522 399.070113:0.536691 412.793880:0.444657 413.750482:0.462484 418.314628:0.260407 435.195625:0.322189 436.034471:0.324944 436.163586:0.524263 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004771,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+NH4,Thermo Q Exactive HF,35,50.022209:0.005153 50.390025:0.010307 51.006741:0.013698 52.197640:0.010686 52.297595:0.004035 52.651726:0.004315 52.984580:0.015359 52.987535:0.015873 53.242933:0.010814 53.260429:0.012894 53.325777:0.012956 53.348595:0.013010 54.191731:0.005818 55.055112:0.005485 55.487759:0.014505 56.139130:0.005261 56.439405:0.012082 56.811358:0.011564 57.034385:0.014994 57.070690:0.463927 57.100670:0.040052 57.156238:0.004828 57.841677:0.012589 57.862567:0.008491 57.876659:0.014407 57.891099:0.012496 58.065907:0.012038 58.688781:0.005946 58.866487:0.010954 59.061084:0.006487 59.068856:0.013484 59.396251:0.008169 59.464126:0.004540 59.707275:0.014405 60.806277:0.006179 60.819730:0.014340 61.017844:0.013236 61.029205:0.055009 61.155295:0.008487 61.323526:0.007363 61.731487:0.014441 62.019336:0.013577 62.330766:0.004183 62.641562:0.007336 62.690349:0.011418 62.932240:0.004602 62.971066:0.004316 62.982512:0.080665 63.144877:0.011702 63.173385:0.013134 63.230225:0.014170 64.325735:0.005301 64.399789:0.009411 64.501459:0.007327 65.676528:0.004234 66.634179:0.004328 67.054987:0.032647 67.509593:0.010058 69.034244:0.158405 69.070641:0.224909 69.889092:0.007359 70.628716:0.011499 71.013706:0.005294 71.086283:0.226640 71.712029:0.004966 72.488236:0.006307 73.029298:0.006807 73.232867:0.004743 74.289528:0.011878 75.224897:0.004550 75.707833:0.007600 76.076134:0.004841 77.039717:0.033737 77.266788:0.009794 77.697808:0.011902 79.021901:0.034725 79.051137:0.005624 79.054867:0.713759 79.105167:0.015264 79.393745:0.014258 79.559120:0.004594 79.894938:0.014059 80.520341:0.007710 81.002917:0.011329 81.019149:0.123724 81.034179:0.128777 81.070544:0.916652 81.361312:0.013299 81.422477:0.012963 83.049629:0.030306 83.086266:0.169007 83.369455:0.009682 85.029036:1.581629 85.101745:0.017375 86.032329:0.014320 87.044649:0.052664 87.502447:0.005813 87.888259:0.012376 87.923319:0.013542 88.162706:0.011786 89.060328:0.480898 89.881272:0.005623 89.894430:0.012469 90.091742:0.012533 90.508023:0.011096 90.929248:0.012109 91.039532:0.028228 91.054879:0.230298 91.186587:0.006166 91.932448:0.011446 91.967066:0.012963 92.671904:0.004147 93.070416:0.696042 94.026934:0.020037 95.049656:0.025687 95.086040:0.264138 95.302553:0.011196 97.028939:0.311546 97.101603:0.025954 97.480306:0.004333 99.008192:0.023320 99.044643:0.038440 99.677297:0.004746 100.076163:0.046884 101.003588:0.005118 101.375941:0.006166 103.054702:0.081185 103.840991:0.012194 104.347552:0.013421 104.575412:0.015942 104.617912:0.010272 104.760099:0.009181 104.992752:0.441894 105.070313:1.334295 105.676259:0.013891 107.049577:0.207551 107.085880:0.061876 108.108343:0.005781 108.562901:0.004036 108.749092:0.008136 109.028757:0.025250 109.065163:0.005979 109.101588:0.074567 110.046413:0.011891 110.622824:0.008127 111.044782:0.009736 113.059978:0.007224 113.648459:0.014278 114.470357:0.007509 114.913696:0.011781 116.053178:0.074754 116.266733:0.005067 118.087060:0.005312 119.049587:0.046558 119.086337:0.012383 119.628098:0.011054 119.630794:0.013337 120.080995:0.018224 120.416156:0.015319 121.065075:6.497133 121.101528:0.034857 121.260321:0.012999 122.068377:0.479605 122.146376:0.014239 122.668699:0.013777 123.080731:0.047920 123.117035:0.057729 124.158236:0.006061 126.052802:0.661652 126.090872:0.015049 127.039140:0.386497 127.221981:0.006349 129.803212:0.009627 131.049285:0.442781 133.064933:0.614258 133.085819:0.036589 134.580832:0.014038 135.002999:0.082329 135.080473:0.013284 135.117189:0.032848 135.856656:0.007659 137.059614:0.030863 139.075465:0.056869 141.088706:0.004234 143.299501:0.004368 143.553800:0.010542 144.336768:0.015761 144.638533:0.016609 145.049688:0.349804 145.249803:0.015527 146.253646:0.011477 147.044183:0.304861 147.080511:0.016280 148.453191:0.005809 149.023521:0.658300 149.059866:41.997116 150.063158:3.666445 150.250174:0.015184 151.064540:0.004050 151.075559:0.321983 152.989526:0.005193 154.000899:0.012096 154.223053:0.009427 154.947078:0.027095 156.138694:0.015627 156.374250:0.010048 159.044188:2.398061 160.047487:0.123842 160.060572:0.008295 161.059977:0.025974 163.039019:0.005330 163.274157:0.012072 164.920635:0.461101 164.927699:0.008901 164.937275:0.009980 165.054910:0.025238 166.572615:0.015434 166.775268:0.012043 166.916615:0.008224 167.070402:10.407814 167.503450:0.013489 168.073754:0.928916 169.302398:0.004636 172.112391:0.064212 172.143465:0.015383 172.161398:0.007636 172.657370:0.015122 173.131364:0.014122 173.219037:0.006092 174.127752:0.020098 174.515983:0.015981 175.039141:0.758157 176.042575:0.284895 177.054703:22.853309 178.058011:2.346279 179.022363:0.062843 179.061261:0.049309 179.070189:0.569945 180.485662:0.004532 180.894626:0.018401 181.085901:0.040992 181.979498:0.006989 185.099048:0.004432 187.160457:0.012329 187.234548:0.007991 192.564552:0.013458 193.049621:0.470678 194.052948:0.106602 194.924833:0.063218 195.065291:15.646755 196.068635:1.596555 197.081035:0.185211 197.508832:0.016087 204.138076:0.016404 207.098226:0.009205 211.289000:0.005812 212.935366:0.050387 213.075752:0.118430 214.167382:0.216331 214.178642:0.499870 214.187593:0.450921 214.201742:0.067560 214.409656:0.015043 215.091403:0.006763 216.291565:0.014722 219.174746:0.054779 221.171853:0.016303 221.810817:0.014035 221.839079:0.005869 222.899375:0.019856 223.960858:0.006438 227.232766:0.007194 229.895601:0.005117 231.360395:0.004681 240.909208:0.157194 241.153223:0.006476 245.151004:0.018434 246.556854:0.016505 247.092673:0.148676 247.906428:0.044129 248.170592:0.016670 250.178029:0.061182 254.928021:0.186113 256.815458:0.019165 261.074696:0.007663 262.177955:0.552425 266.292422:0.007502 266.575776:0.006438 268.263440:0.291721 270.809448:0.005168 270.938585:0.006288 271.190432:0.006521 272.938338:0.021743 274.176126:0.011762 274.514761:0.006832 274.969869:0.023288 276.193171:0.008758 281.172450:0.020439 286.739103:0.005796 286.894321:0.004785 288.921683:0.019261 290.245394:0.378206 290.881028:0.013767 291.248513:0.006163 292.980872:0.005102 294.990446:0.089010 304.092205:0.011872 305.391328:0.005802 309.005283:0.069956 309.621016:0.010105 310.234937:0.013091 311.044600:0.023038 312.472622:0.006681 312.839280:0.005778 313.973191:0.008224 314.843323:0.008572 315.100292:0.094005 316.901668:0.011747 317.841036:0.106163 318.828882:0.018953 319.836588:1.231555 325.228089:0.018017 327.825290:0.006630 328.832272:0.005098 329.991262:0.007262 331.153401:0.004945 334.843966:0.170654 335.303649:0.818968 335.850605:0.087183 336.839096:1.591119 336.921924:0.005387 337.847030:1.000408 340.918806:0.005749 342.338997:0.008899 345.275614:0.015735 345.420648:0.005223 348.700297:0.014694 349.183433:0.334921 350.947085:0.094555 352.216672:0.005856 354.849519:0.427489 355.011394:0.180822 357.009230:0.027999 358.844115:0.510832 359.217607:0.009194 360.838803:4.023093 361.147138:0.015979 361.841053:0.408061 367.477508:0.005584 369.424854:0.006004 369.836486:0.523268 373.322946:0.017952 374.183577:0.025866 375.180468:0.523084 376.853715:0.058384 378.849350:1.812134 379.851774:0.062083 387.847534:0.176413 390.181427:0.093877 390.226684:0.007245 390.254780:1.081757 390.297857:0.690148 390.336412:0.007223 391.097822:0.007860 391.157842:0.666660 391.193726:2.480531 391.230678:0.233501 391.250842:0.293548 391.300266:0.252835 391.331746:0.152827 392.165943:0.007656 392.195361:0.738046 392.240773:0.108483 392.282992:0.054635 392.311276:0.875601 392.333132:1.127720 392.867022:0.014099 393.115288:0.755684 393.209321:100.000000 393.334690:0.056044 394.117161:0.013418 394.213073:11.163157 394.255401:0.005441 394.304780:0.022087 394.328876:1.041726 407.631410:0.013020 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004772,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+NH4,Thermo Q Exactive HF,45,50.219187:0.035615 50.403890:0.053475 50.405575:0.050403 50.864766:0.052422 51.353177:0.019236 51.967824:0.040676 52.238972:0.031358 52.660526:0.019986 53.281696:0.072546 53.304135:0.048937 53.307033:0.039956 53.495506:0.042696 54.221948:0.067713 54.355964:0.064455 55.018602:0.075631 55.055032:0.136113 55.139853:0.067291 55.501454:0.101193 57.034298:0.151200 57.070673:1.115161 57.072138:0.028230 57.103128:0.048932 57.409716:0.019854 58.302592:0.077607 58.939505:0.024230 59.464078:0.054385 59.993205:0.076867 60.048520:0.049012 60.244311:0.056869 60.318842:0.061918 60.875071:0.026319 60.981260:0.056665 61.029108:0.058400 61.699373:0.027472 62.019388:0.032783 62.106383:0.067115 62.312551:0.027556 62.982555:0.156381 63.469862:0.040314 63.855475:0.037596 63.862641:0.027372 64.637973:0.047013 64.769096:0.078826 65.135506:0.067607 65.667132:0.024375 66.215372:0.021608 67.054883:0.185828 67.408705:0.025102 67.556513:0.038090 67.972921:0.069961 68.244230:0.025529 68.367924:0.069060 68.954125:0.035206 69.017145:0.040260 69.034262:0.663177 69.070591:1.123556 69.510457:0.026079 69.729143:0.069596 70.033671:0.029271 70.059531:0.024139 70.247607:0.057089 70.831222:0.052335 70.856249:0.075323 71.013632:0.078293 71.086154:0.186476 71.211726:0.064909 71.552987:0.064184 71.722601:0.052455 72.739687:0.045486 72.868811:0.026126 74.736711:0.030851 76.790178:0.023801 78.110214:0.023834 78.183344:0.039147 79.021841:0.106560 79.054892:2.413609 79.388932:0.073536 79.653878:0.075091 80.694217:0.070324 81.019190:0.024026 81.034128:0.364056 81.070556:6.048061 82.073743:0.026693 83.049606:0.023341 83.086193:0.066340 84.421276:0.077317 85.029006:5.270828 85.065395:0.028743 86.853000:0.034834 87.044705:0.094113 89.060418:0.137261 89.412354:0.048108 89.433293:0.029195 89.562452:0.057974 89.802149:0.040385 90.194894:0.026139 90.406444:0.073222 91.039613:0.092034 91.054801:2.167844 91.142539:0.068858 91.338419:0.049196 91.421590:0.032442 91.881936:0.067306 91.977600:0.053607 92.057946:0.068198 92.426162:0.028192 92.653535:0.053297 92.742999:0.048323 93.070450:6.887258 93.281360:0.024288 93.992478:0.029191 95.049705:0.240616 95.086029:0.514656 96.415321:0.042215 96.839114:0.021037 97.028872:0.801920 97.101830:0.090245 97.917935:0.021362 98.671834:0.019865 99.008112:0.082223 99.655526:0.042980 103.054635:1.903927 103.801290:0.020430 103.996295:0.032347 104.343977:0.031571 104.992694:1.239272 105.070382:5.388988 105.073861:0.099530 105.622115:0.024459 105.773499:0.061244 107.049529:0.900833 107.085972:0.159275 108.837515:0.058178 109.065188:0.388001 109.377173:0.026586 110.220297:0.074244 111.091534:0.025271 112.335126:0.026280 113.059977:0.030040 113.197604:0.029809 117.069938:0.040675 117.487307:0.053994 118.666011:0.034027 118.847573:0.066208 118.886169:0.062115 119.049381:0.798458 120.228101:0.024655 120.695142:0.025260 121.065053:52.304084 121.101305:0.151194 122.068360:3.676657 123.080670:0.169854 124.360504:0.061384 124.806147:0.058673 125.756368:0.067075 126.008125:0.027180 126.052568:0.102959 126.195202:0.047269 126.957574:0.030121 127.039212:0.385628 129.012840:0.052388 131.049285:2.563770 132.053064:0.066754 133.064878:0.762054 133.101218:0.031542 137.059428:0.107084 138.768673:0.058174 139.945171:0.022702 140.467429:0.055297 141.394535:0.028068 142.287099:0.058439 142.768166:0.027707 146.406164:0.031457 147.044142:1.050294 148.047359:0.033641 148.176540:0.023232 148.470448:0.078416 149.023394:1.071130 149.059855:100.000000 149.190900:0.029824 150.027231:0.074179 150.063119:9.146777 151.075345:0.166731 152.837221:0.059050 154.333670:0.038879 154.946843:0.027731 157.116503:0.027037 158.632181:0.055419 158.903514:0.024950 159.044139:5.371843 159.629366:0.053529 160.047504:0.091307 160.060252:0.119664 160.445842:0.024868 160.900043:0.058747 161.862200:0.078590 162.045677:0.058737 162.912981:0.022410 163.015852:0.048741 163.951652:0.052117 164.920637:0.804990 166.202922:0.056568 167.013625:0.040948 167.070400:12.302871 168.073638:0.222099 169.368147:0.031102 171.198861:0.053210 171.835498:0.030389 172.111857:0.430027 172.956563:0.029301 173.488753:0.023435 175.015117:0.056671 175.038983:1.191575 176.042110:0.068575 176.428652:0.065192 177.054687:32.046655 178.057985:2.932924 178.195407:0.059130 179.022367:0.090386 179.070211:0.499846 179.248153:0.061305 180.201027:0.075712 183.873449:0.077742 183.964138:0.062472 187.099920:0.071928 193.050677:0.054776 194.267577:0.089211 194.924859:0.434943 195.065315:8.558975 196.068729:0.593563 198.372920:0.071230 203.042643:0.075808 203.634232:0.034727 204.385076:0.031747 207.515010:0.087799 208.770623:0.069123 212.935518:0.174199 214.160356:0.081664 214.165495:0.185104 214.177934:2.338405 214.183632:2.004241 214.940938:0.035942 215.908610:0.090720 216.665941:0.023043 216.793307:0.026610 219.174257:0.036064 219.446441:0.025780 219.512828:0.082543 221.113284:0.027855 221.239530:0.021210 221.401929:0.070327 222.669026:0.035468 222.898513:0.668243 226.410526:0.068115 230.185273:0.050677 230.700597:0.055090 235.581929:0.031249 237.034647:0.030698 240.909276:2.837717 242.483943:0.092441 246.970789:0.042064 250.142477:0.029862 250.513464:0.025500 251.098352:0.034037 252.037987:0.028384 255.454480:0.085278 256.170320:0.058847 257.651588:0.047722 257.825266:0.055062 258.807348:0.027336 260.432902:0.056541 262.178154:0.059748 268.263439:0.540243 269.733806:0.072630 273.351503:0.040682 274.970836:0.027613 278.200437:0.033677 279.074557:0.032834 279.126455:0.024167 279.553382:0.019703 282.309501:0.035016 283.047229:0.062729 288.920733:0.028012 295.920735:0.049880 297.099582:0.074419 304.639964:0.028000 306.932174:0.023567 308.376348:0.084509 309.357506:0.066748 310.850678:0.037587 311.829315:0.033074 312.839009:0.563754 317.840549:0.298019 319.836366:5.109330 320.839019:0.105981 327.825052:0.538164 328.632150:0.036383 328.834217:0.027641 332.400357:0.027939 336.839181:2.318803 337.846846:4.067584 338.844417:0.041476 341.093844:0.024409 344.827663:0.089026 349.183304:0.464497 354.849602:0.128565 360.838794:1.717092 362.298502:0.068820 363.198960:0.031834 364.387730:0.082832 367.842311:0.043720 369.836640:2.286766 375.179949:0.300596 375.586431:0.059739 378.049034:0.031251 378.848916:0.381947 387.847316:0.650265 390.254052:0.454104 391.193947:0.787586 391.229102:0.229624 392.194977:0.094372 392.331189:0.425838 393.209234:97.049725 394.213169:10.997233 401.634864:0.087330 404.450796:0.049664 406.595973:0.031649 407.957759:0.022566 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004773,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+NH4,Thermo Q Exactive HF,65,50.015966:0.082126 50.123059:0.031558 50.134166:0.080586 50.615038:0.085438 51.222691:0.042459 51.411971:0.042638 52.292326:0.080213 52.466225:0.033750 53.039450:3.443839 53.318916:0.111091 53.594838:0.034620 53.680541:0.087208 54.163787:0.042511 55.015012:0.076829 55.018689:2.739466 55.055061:1.623286 56.050355:0.057196 56.450597:0.038184 56.769158:0.087666 56.965578:0.499194 57.034320:0.215740 57.070708:2.077643 57.822880:0.043535 57.890777:0.102156 58.066036:0.292423 58.680137:0.037686 59.186162:0.040456 60.210697:0.082626 60.352594:0.065668 60.833961:0.112892 61.011492:0.185654 61.029197:0.575164 61.420693:0.042440 61.522817:0.091704 61.575661:0.039053 61.637171:0.047610 62.019405:0.040241 62.060928:0.123322 62.208289:0.045824 62.887008:0.072977 62.982425:0.058877 62.989620:0.073699 63.248322:0.072984 63.303196:0.026360 63.705885:0.038366 63.856826:0.031923 64.185771:0.068837 65.425721:0.050233 66.727154:0.082489 67.055021:1.265388 67.133989:0.034391 67.261288:0.073477 68.125099:0.058479 68.250951:0.059789 68.523337:0.038880 68.587340:0.027239 68.693210:0.064564 68.804395:0.080214 69.034274:2.507805 69.070670:1.092955 69.438427:0.088492 70.065719:0.079058 70.274010:0.113878 70.777575:0.051582 71.013530:1.185648 71.049750:0.098955 71.086288:0.084789 71.115556:0.096697 71.452016:0.026702 72.087945:0.104304 72.327517:0.027962 72.535635:0.047931 72.592069:0.050749 72.667125:0.025942 72.739279:0.034885 73.029126:0.145923 73.900244:0.089198 74.086836:0.074097 74.157037:0.029069 74.407339:0.082704 74.601451:0.041165 74.611380:0.052818 74.937692:0.048957 75.139822:0.048198 75.481243:0.102337 76.570640:0.085983 77.039352:0.266250 78.047932:0.039214 78.899346:0.078826 79.022004:0.035870 79.054902:8.092643 80.671531:0.031106 81.034147:3.763689 81.070520:12.997345 81.167899:0.040900 81.424478:0.036521 82.037761:0.096420 82.073987:0.077989 82.509402:0.032126 82.541264:0.060198 83.049554:0.065434 83.579641:0.036697 84.111659:0.084437 84.122547:0.057384 84.241187:0.048509 85.029041:7.332499 85.508622:0.086397 85.658271:0.039010 86.255973:0.066718 87.201803:0.041098 88.532321:0.032037 89.795359:0.099994 90.824329:0.057795 90.963976:0.084398 91.054788:23.177184 92.058150:1.187781 93.070435:29.110100 93.090628:0.115912 93.779095:0.095388 94.073813:1.131137 95.049707:11.378308 95.086150:1.222347 97.028891:1.098560 97.041017:0.073611 97.467940:0.032662 97.895219:0.063778 98.299783:0.067868 98.706553:0.098954 98.779155:0.030834 98.975753:0.147279 100.462481:0.074425 101.489918:0.041007 102.055969:0.068771 102.639334:0.093219 103.029291:0.085701 103.054713:14.486120 104.058056:0.264283 104.871612:0.044572 105.034181:0.046002 105.045194:3.688655 105.070380:8.326169 107.049680:1.863392 107.086218:0.056994 107.248806:0.060478 107.419915:0.031231 107.577171:0.044635 107.762717:0.044758 108.282934:0.064892 108.913658:0.040430 109.028599:0.131442 109.065220:0.518014 109.101082:0.037395 109.367725:0.107060 109.849140:0.043027 109.975232:0.029625 111.998616:0.097490 112.344458:0.083435 114.190178:0.099763 115.054459:0.040397 115.725417:0.038780 115.774204:0.059260 116.030943:0.044225 116.986314:0.101738 117.070265:0.142387 117.973501:0.132836 118.722868:0.083799 118.969767:0.059938 119.049473:2.364206 119.086155:0.117884 119.625205:0.113344 120.081126:0.116759 121.065088:100.000000 122.068426:7.696787 123.939437:0.040113 125.682974:0.058880 128.198223:0.045346 129.447734:0.048467 131.049315:6.514526 131.067732:0.093407 131.238742:0.037909 131.339558:0.103872 132.053087:0.039315 132.065945:0.174990 133.064916:0.450021 133.753356:0.054593 134.612685:0.096151 134.977407:0.106969 134.996675:0.041124 135.645982:0.057259 136.630037:0.072192 136.781196:0.095696 137.011903:0.029006 137.620727:0.027973 139.249865:0.087475 139.298460:0.038905 139.955824:0.093028 140.637211:0.039252 140.840131:0.030832 141.069651:0.030485 141.447864:0.111444 146.484872:0.124421 146.972572:0.094435 147.044176:0.459062 147.631037:0.091241 149.023478:0.927058 149.059881:33.593618 149.070752:0.100538 149.231103:0.048179 149.878403:0.098922 150.063258:1.949135 152.765589:0.040910 159.044239:3.407310 161.344689:0.110882 165.708340:0.038684 167.070487:2.506261 167.093637:0.059309 170.082023:0.113943 170.480892:0.040593 172.112343:0.240787 172.957640:0.031207 173.947594:0.072235 175.039272:0.221057 175.219339:0.042056 176.913872:0.040878 177.054785:4.926803 178.288973:0.086189 178.965674:0.058475 180.167230:0.032326 180.888425:3.598804 185.787687:0.028675 190.086567:0.049868 192.941482:0.080855 194.924964:0.329882 196.422217:0.049668 197.618572:0.048796 198.853624:0.035448 198.898808:0.298069 199.404865:0.106888 200.144299:0.077834 208.711798:0.042211 209.363302:0.034246 209.997307:0.035363 212.305422:0.106453 212.935235:0.043346 217.096639:0.079617 218.369225:0.126569 219.760924:0.036054 220.151440:0.713991 220.164767:0.289193 220.196739:0.040574 221.892806:0.061473 222.898901:2.117182 226.059160:0.102143 227.067709:0.051112 230.291836:0.065435 230.602581:0.040209 234.154793:0.081695 234.845737:0.062940 237.826267:0.049887 238.913820:0.046642 240.909310:4.906095 243.483982:0.043118 246.537152:0.057076 251.901119:0.054951 252.860747:0.097408 254.113345:0.029269 256.956574:0.109420 259.480141:0.083952 262.895535:0.037078 265.572412:0.035901 272.750707:0.040166 273.614373:0.102221 277.825857:0.089744 280.248198:0.068887 285.815995:0.300718 286.578715:0.087915 287.831554:0.050348 288.838860:0.041168 288.916936:0.085856 291.553222:0.043296 291.843689:0.063950 295.836755:0.232412 297.963314:0.078333 302.818711:0.404682 303.813817:0.111583 304.685017:0.095643 309.422638:0.053117 310.844148:0.325395 312.839075:4.247198 313.745485:0.042293 316.510208:0.063149 319.836402:0.427346 322.111625:0.033217 326.552412:0.040409 326.817779:0.106489 327.826072:3.226240 337.238014:0.059026 337.847490:0.147922 342.832743:0.033617 344.829244:2.218408 353.940983:0.108527 369.659855:0.038338 369.770306:0.111222 369.798332:0.112146 389.800720:0.045523 394.973353:0.056918 395.493142:0.034045 403.089818:0.099243 403.992186:0.113447 405.331982:0.113076 413.067931:0.118194 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004774,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+H,Thermo Q Exactive HF,35,50.360543:0.016865 50.738460:0.034515 50.894883:0.033103 51.322744:0.019267 51.599349:0.018114 51.948229:0.048034 52.107455:0.046126 52.577162:0.033169 52.651167:0.042898 52.777036:0.031235 52.908451:0.030339 53.024381:0.020842 53.362419:0.020426 53.854245:0.020364 54.016798:0.016382 54.889443:0.032730 54.900786:0.038017 54.951069:0.020767 55.018679:1.073133 55.055063:1.376877 56.050293:12.137010 56.723655:0.037672 57.034351:0.256572 57.070691:10.955550 57.098459:0.018619 57.341823:0.023183 57.382886:0.020262 57.476582:0.049426 57.891941:0.032556 58.064332:0.129990 58.065936:13.261218 58.074029:0.128383 58.230720:0.043166 58.520230:0.018183 58.931206:0.020969 59.049936:1.858428 59.061200:0.058895 59.069427:0.063032 59.437478:0.043173 60.038022:0.018223 60.045186:3.173592 60.185573:0.020536 60.261620:0.036131 61.011473:0.110973 61.029124:0.044922 61.992622:0.016720 62.019244:0.408970 62.060862:0.066525 62.511385:0.020334 62.982499:0.655973 63.168480:0.031658 63.739422:0.016933 63.849739:0.044742 64.315506:0.018191 64.907583:0.022473 65.852354:0.015201 65.864061:0.031851 66.545563:0.018765 66.654920:0.019158 67.055003:1.093171 68.050261:0.781129 68.606213:0.015778 69.034219:0.371543 69.070614:3.558499 69.393926:0.016132 69.621669:0.034718 69.696577:0.018981 70.065858:0.628403 71.013442:0.036626 71.049883:0.596858 71.086241:6.478513 71.290842:0.037838 71.717035:0.035610 72.045051:0.097747 72.081495:0.142779 72.089495:0.056370 72.485107:0.022919 73.029145:0.188365 73.047553:0.619461 73.065411:0.035287 73.141420:0.019937 73.351807:0.015560 73.459762:0.019461 74.060744:19.165767 74.097168:0.036414 74.232583:0.041554 75.044500:0.094608 75.064104:0.198753 75.341297:0.044413 75.630091:0.017780 76.335236:0.020274 76.695941:0.032588 76.808413:0.018324 77.073188:0.031717 77.442789:0.031768 77.696646:0.021421 79.021890:0.425987 79.054877:1.357594 79.807845:0.043266 80.058181:0.022892 80.299367:0.020528 80.829279:0.032455 80.948481:0.106990 81.019150:0.238745 81.034249:0.199857 81.070524:4.187160 82.008731:0.019842 82.073999:0.044802 82.551283:0.016440 83.011092:0.023972 83.049781:0.619354 83.086153:4.868933 83.276414:0.016166 84.045065:0.020118 84.089753:0.054697 84.689216:0.036224 85.029039:1.456739 85.031668:0.042594 85.040279:1.533596 85.065419:0.638276 85.101827:4.243489 85.732669:0.016385 86.060648:3.768279 86.097020:9.596302 87.044634:1.814379 87.100315:0.141636 88.076316:10.184541 88.997934:0.262954 89.060315:6.743136 89.079806:0.108902 90.063453:0.038713 90.481879:0.021212 90.725917:0.021419 90.923837:0.017048 91.054849:2.419134 91.057942:5.009629 91.136718:0.019434 91.177010:0.049594 91.936890:0.018527 92.057664:0.495055 92.061115:0.232223 92.669874:0.021676 92.790707:0.040944 93.054769:0.710476 93.067288:0.058412 93.070432:4.650613 93.358211:0.016316 94.026830:0.076378 94.074004:0.036695 95.049775:0.400666 95.086043:8.447304 95.633185:0.030913 96.089588:0.078514 96.922620:0.030581 97.028940:0.097267 97.065300:1.850464 97.101660:2.040826 98.105010:0.025608 99.044588:0.276255 99.080943:0.253066 100.076188:0.547841 100.112475:0.551059 100.675874:0.020067 100.680471:0.038353 101.003751:0.145290 101.060090:0.044819 102.091871:0.347643 103.054724:0.458164 104.071025:1.967540 104.992719:0.883219 105.033668:0.022827 105.066487:0.034482 105.070316:2.828730 106.086680:1.543805 107.049556:0.565272 107.070583:0.215682 107.085990:5.914588 107.090055:0.051569 107.495363:0.034468 107.966895:0.025913 109.029083:0.019136 109.065162:0.190779 109.101573:5.419226 111.044126:0.062105 111.080776:0.690957 111.117274:0.381350 111.352331:0.016449 112.076220:0.072537 112.120917:0.035000 113.060043:2.854480 113.886922:0.039814 114.055384:0.046356 114.063241:0.021655 114.243933:0.018528 114.333731:0.042210 115.075941:0.019907 116.053141:0.073479 116.070918:0.378757 116.695427:0.021583 116.992173:0.036017 117.070125:0.266011 117.142129:0.023330 118.086561:10.946847 119.049417:0.046030 119.085806:1.980128 119.089939:0.228956 119.491145:0.044540 120.550672:0.050530 121.065072:19.358725 121.101438:4.668802 122.068385:1.085403 122.081436:23.219148 123.080285:0.053706 123.084897:0.503862 123.117099:1.375104 124.096148:0.056335 124.399979:0.035601 125.096345:1.297402 127.039128:0.165517 127.961436:0.051936 129.018462:0.047456 129.311274:0.023695 129.996774:0.043970 131.049247:0.702323 131.070633:0.104804 132.101932:0.349700 132.987490:0.023275 133.064956:2.726824 133.086115:1.405275 133.101492:0.135961 133.163935:0.017495 133.475520:0.035087 134.978897:0.174096 134.997456:0.038151 135.002978:1.358478 135.080717:0.341644 135.116920:19.040951 136.061856:0.037845 136.120493:0.301329 137.059850:2.258746 137.096212:0.170963 137.132671:0.085022 138.063126:0.023986 139.013084:0.272124 139.075187:0.090842 139.111882:0.224376 139.278941:0.017554 140.050411:0.280395 140.863330:0.019900 141.215930:0.018599 142.159185:1.306030 143.795996:0.022052 144.102125:0.020610 145.049347:0.040295 146.117611:3.372788 146.570773:0.021239 147.044110:0.371112 149.059862:61.484249 149.132642:2.293701 150.013862:0.048409 150.063104:5.486368 150.976509:0.030098 151.039247:0.103878 151.075496:0.097895 151.096583:4.077922 151.112222:0.035733 151.148359:0.247226 151.978116:0.026342 152.637878:0.019185 152.989268:0.656150 153.089353:0.034221 153.127460:3.201775 155.804770:0.016204 156.138374:0.093089 156.982209:0.029823 157.082675:0.060917 158.059381:0.018563 159.044172:2.895109 159.874971:0.024673 160.047326:0.036841 161.059605:0.075909 161.132724:0.043930 162.951519:0.148684 163.039088:2.099923 163.075699:0.059116 164.920696:1.685801 165.054268:0.147896 167.005087:0.085569 167.062837:0.030985 167.070420:14.408117 167.143483:0.191560 168.073793:1.187766 169.023831:0.055492 169.051976:0.038596 170.657775:0.022413 171.062738:0.084338 173.079360:0.024556 175.038953:0.242983 175.938850:0.036744 177.007642:0.036371 177.054702:26.663843 178.058086:2.673005 179.033918:0.289000 179.070187:0.109166 179.955352:0.019881 180.138286:0.020726 180.894476:1.435773 180.961688:0.080669 181.086515:0.027297 185.021850:0.042610 185.042304:0.037399 189.054637:0.066747 189.070942:0.051344 190.571732:0.032187 191.179533:1.173924 191.954145:0.049195 192.054615:0.224855 193.084435:0.026488 193.143662:0.022053 194.081351:0.060747 195.065334:8.505890 195.074877:0.017668 196.068728:0.692796 196.516571:0.021201 197.042915:0.053952 197.071515:0.023175 197.154588:0.032974 200.875392:0.040884 201.775106:0.018756 202.180170:0.325920 203.033578:0.167698 203.053035:0.049957 203.069645:0.041776 203.179183:0.019597 203.992149:0.038606 204.962022:0.044415 206.968603:0.020177 207.098498:0.018942 208.131622:0.026600 209.115610:0.071301 209.190181:0.581428 210.064662:0.041556 211.094204:2.151180 212.097952:0.074048 212.992607:0.036683 213.013747:0.060492 213.110545:0.023073 214.364796:1.018461 214.374902:1.216557 214.384208:0.812411 215.052763:1.458189 215.070480:0.110072 215.089081:0.093043 217.104787:0.453444 219.174668:0.762608 224.868082:0.031813 231.216115:0.035956 232.946254:0.122759 233.067810:0.048777 234.322231:0.048337 234.942041:0.324441 236.939074:0.935106 238.950096:0.021310 240.269096:0.571923 243.120275:0.054627 245.099756:4.978161 246.102671:0.140232 247.458631:0.019058 249.109664:0.092738 250.179840:0.022427 250.956780:0.049540 250.981073:0.264974 252.057751:0.048233 252.952223:0.179704 253.952884:0.043630 254.248312:0.134000 254.949571:0.568436 254.961687:0.054723 255.168735:0.044992 255.231752:18.262308 255.969500:0.039734 256.016327:0.099435 256.049626:0.023807 256.235187:3.067836 257.174999:0.511623 259.115309:0.048052 268.090533:0.048411 268.263280:0.064603 269.136433:0.030086 269.266429:0.187828 270.207332:0.040248 270.270093:0.644356 272.943696:0.038696 273.094548:0.179396 274.914564:0.132111 275.091230:0.062258 275.109990:0.045464 282.279226:0.213853 282.315562:0.245899 282.415990:0.017750 283.263131:2.297683 284.266491:8.114899 285.010295:0.047876 285.269498:1.111963 286.010563:0.066095 286.999457:0.312598 288.006961:0.057373 294.315724:0.850984 294.459064:0.018146 298.011034:0.057439 298.109774:0.147374 298.920174:0.017237 300.142324:0.025205 300.967947:0.066156 302.157839:0.037041 311.146582:0.805696 312.149845:0.128679 312.325943:2.379018 313.201181:0.162314 313.328714:0.158675 315.099223:0.021429 316.018849:0.059277 316.120221:0.176696 319.136008:0.393813 324.060185:0.050078 324.992767:0.050105 325.831960:0.021793 326.341585:76.058406 327.344878:16.719829 328.348324:1.641948 330.336452:0.221456 330.986531:0.055353 331.215485:0.104745 336.838954:0.032607 338.341288:0.987739 339.346061:0.078535 341.154886:0.018304 343.133198:0.156095 343.170992:0.043492 343.224629:0.652110 343.275357:0.025178 344.976058:0.063936 345.164079:0.202596 345.203935:0.031145 350.089459:0.052737 350.946957:0.349215 351.848608:0.059001 352.138624:0.021040 353.841886:0.376541 355.377690:0.023823 355.548021:0.024523 356.045377:0.044118 356.257248:0.041776 356.352188:8.883506 357.129353:0.020515 357.205817:0.039949 357.355412:2.039893 358.273621:0.215246 358.310331:2.138721 358.345893:0.120166 358.844307:0.054035 359.310830:0.140023 360.028979:0.941654 360.970896:0.069680 361.025902:0.587407 373.123710:0.373747 373.146422:17.448232 373.185913:0.744456 373.219562:7.150204 373.248398:2.885758 373.286308:0.546088 373.322621:0.677550 373.350410:0.224479 373.368408:0.054510 374.150140:8.015694 374.191502:0.358380 374.222940:2.594809 374.271897:0.314036 374.303923:29.995678 374.362359:100.000000 374.649709:0.035246 375.064452:0.065800 375.141687:0.413401 375.161796:3.393159 375.197039:3.980911 375.234269:2.880520 375.256711:4.045956 375.305850:8.006429 375.337525:8.646939 375.366104:24.468225 376.136023:0.053295 376.167896:0.243551 376.203231:0.333194 376.256164:1.144959 376.286653:0.210532 376.318795:24.530675 376.366108:2.299865 376.394138:0.326382 377.084997:0.123123 377.141457:5.560030 377.178165:10.525998 377.213857:1.017208 377.231592:0.870152 377.265101:0.148451 377.320824:1.356380 384.268395:0.021957 385.484577:0.027582 394.299380:0.062053 399.947748:0.034012 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004775,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+H,Thermo Q Exactive HF,45,50.501417:0.049480 50.650735:0.050883 50.811925:0.040784 50.820301:0.088619 51.221043:0.050060 51.241313:0.038631 51.390987:0.055490 51.447564:0.051699 52.493944:0.107092 52.506245:0.123687 52.952509:0.048683 53.003095:0.111346 53.039426:0.302122 53.404714:0.073313 53.492649:0.050379 53.561958:0.050746 54.815486:0.111744 55.018706:3.573474 55.055080:5.513933 55.306020:0.052636 55.395931:0.037598 55.595501:0.039637 55.932901:0.041278 56.050301:31.503634 56.289186:0.042776 56.965647:0.181437 57.034399:0.569813 57.070698:30.056309 57.084422:0.092156 57.573535:0.112520 57.904765:0.042647 57.964396:0.112256 58.065941:26.647890 58.074024:0.312519 58.346609:0.052967 58.856027:0.041331 59.049987:2.792120 59.061259:0.054627 59.630874:0.041117 60.045207:7.668322 60.112039:0.159227 60.166652:0.079486 60.335216:0.085821 60.881426:0.042011 61.011471:0.686080 61.365904:0.040639 62.019227:0.508009 62.341115:0.052353 62.488874:0.044442 62.982524:0.821233 63.889311:0.046182 63.913628:0.093915 65.786393:0.041037 66.294726:0.052910 66.482305:0.131805 66.693485:0.091772 66.709328:0.153505 66.731313:0.092569 67.055033:3.976516 67.553608:0.091002 67.898069:0.053011 68.050255:1.418721 68.347555:0.132398 69.034276:0.643826 69.070630:8.711540 70.065883:2.433467 70.949759:0.038333 71.013360:0.112884 71.049866:0.867376 71.086240:16.489927 72.045155:0.152510 72.081476:0.114068 72.089772:0.172072 72.703432:0.104139 73.029160:0.560054 73.047561:1.236843 73.871181:0.077111 74.060739:29.317432 74.089255:0.157727 74.820124:0.047454 75.064151:0.156062 77.712416:0.139180 78.012833:0.144215 78.594995:0.064594 79.021858:0.333791 79.054928:3.692571 79.439821:0.070312 81.034210:0.776612 81.070510:12.119818 82.073764:0.148583 83.049815:1.092556 83.086177:7.052678 84.081477:0.310805 84.307182:0.122433 85.029101:2.194926 85.040291:1.093780 85.065500:0.418557 85.101833:8.989398 86.060675:5.056088 86.097011:14.107311 86.105140:0.125189 87.044683:1.861536 87.234949:0.042238 87.451133:0.132242 87.546793:0.047978 88.021863:0.047544 88.076302:85.856593 88.998036:0.120555 89.060310:7.415199 89.079682:3.328316 89.498123:0.090363 90.219273:0.049352 91.054813:9.915426 91.057981:8.213561 92.057653:0.588861 92.061096:0.113716 92.739049:0.044960 92.958048:0.093430 93.054869:0.539193 93.070420:16.494914 93.432404:0.136885 93.682816:0.112868 93.959690:0.053968 94.073995:0.062590 94.127891:0.151580 94.410345:0.056032 95.049704:1.631437 95.054515:0.088554 95.086056:14.714066 95.137924:0.048835 95.730063:0.081553 96.089349:0.075698 97.028894:0.145527 97.065347:2.589467 97.101727:1.485394 98.190457:0.082925 99.044513:0.169440 99.080877:0.181608 100.048554:0.039306 100.076210:0.580735 100.112552:0.556042 100.499781:0.089707 101.257153:0.066094 102.091993:0.417692 103.054714:2.518063 104.071097:1.845546 104.186212:0.087286 104.992696:0.984832 105.033663:0.111150 105.070351:7.009733 106.086715:0.598586 106.290813:0.116079 106.353190:0.052661 106.777829:0.070664 106.791634:0.094446 107.049622:1.492020 107.085973:12.160680 107.715365:0.055218 108.081190:0.150048 108.673607:0.042168 109.065113:0.507802 109.101593:7.956273 109.324343:0.105249 110.104951:0.102069 110.814758:0.053859 111.080865:1.007756 112.075840:0.064971 112.355147:0.042075 112.656843:0.078706 112.728126:0.095361 113.060060:1.612462 114.025684:0.058688 114.835636:0.107780 116.070943:0.072727 116.378500:0.045739 116.440481:0.056843 116.955060:0.045642 116.986185:0.045989 117.070155:0.548891 117.662297:0.099289 118.086578:22.234538 118.090876:0.188708 119.049576:0.613822 119.085802:4.095815 119.090008:0.412957 119.684481:0.152840 120.353958:0.128118 121.065082:63.851123 121.101490:5.612972 121.157906:0.073043 122.035314:0.043013 122.068532:4.502877 122.081454:14.393213 122.165220:0.060640 122.784287:0.133780 123.111613:0.069579 123.117173:1.219866 123.485928:0.059614 125.059812:0.144424 125.096348:1.571675 126.929461:0.120055 127.038928:0.088327 128.029838:0.111964 130.134755:0.046726 131.043687:0.073779 131.049357:2.647019 133.065028:3.781946 133.101487:0.315997 134.979065:0.521355 134.997173:0.213288 135.003083:1.002120 135.044205:0.269139 135.081092:0.288164 135.116919:18.455089 136.120610:0.104998 136.991008:0.104816 137.059950:2.719934 137.096021:0.114157 137.610948:0.103823 138.300535:0.106715 138.875738:0.054478 138.971680:0.052695 139.013211:0.139449 139.111658:0.180884 140.142827:0.108528 142.159151:0.666328 144.101222:0.050589 144.451101:0.097992 146.117664:1.862957 146.303094:0.092617 147.044311:0.311544 147.411758:0.142430 148.784762:0.099245 149.059873:67.808951 149.132774:0.945383 149.981827:0.139175 150.014238:0.097391 150.063275:5.573102 150.608022:0.059087 151.039069:0.331306 151.096428:0.464018 151.137866:0.057355 152.989470:1.428472 153.127590:0.933569 154.985198:0.107029 156.138558:0.065919 156.498453:0.103365 156.982510:0.669505 157.082958:0.076992 157.101706:0.127625 158.102292:0.103197 158.683960:0.046750 159.044326:3.147087 161.059579:0.219663 162.017955:0.054977 162.469301:0.150080 162.873076:0.040426 163.039127:2.013860 164.920724:1.860920 167.070468:11.633723 167.964963:0.158678 168.275759:0.109071 170.999673:0.121398 174.992557:0.051927 175.038974:0.073893 177.046911:0.072304 177.054713:19.394537 178.058133:1.178753 178.960657:0.050209 179.022437:0.050891 179.034046:0.240913 179.955995:0.068088 180.647269:0.040749 180.894631:0.969168 183.309529:0.042097 184.264700:0.152222 187.994302:0.115759 192.054511:0.359862 192.561800:0.095815 192.804807:0.095015 193.072433:0.095954 195.065626:1.281628 196.338824:0.167228 196.568766:0.129193 198.986551:0.044014 201.238119:0.171171 202.477043:0.043426 206.523224:0.063049 208.798379:0.124196 210.065122:0.147191 211.094565:0.286944 214.367344:5.157299 214.376124:1.842919 217.012989:0.059024 217.104696:0.202962 217.998103:0.096619 219.174339:0.705006 228.012710:0.064496 236.939034:0.235259 245.099758:3.561064 249.288625:0.128494 250.957194:0.042603 254.948718:0.052068 255.231700:18.037140 256.235257:2.537585 257.175313:0.047044 269.268518:0.115051 270.269875:0.178564 272.943931:0.251731 274.914491:0.135402 275.878207:0.043781 278.826861:0.047325 282.315287:0.076042 283.263106:1.291325 284.266632:7.161309 285.269980:0.102091 287.007312:0.247233 290.955796:0.099077 294.315582:0.356374 294.496837:0.148717 297.187829:0.132892 298.753044:0.063801 304.363790:0.166275 304.904523:0.097260 306.749519:0.150975 308.053752:0.166427 312.325976:1.222534 312.836953:0.056518 313.200391:0.058826 313.593644:0.081867 322.823815:0.099414 325.229052:0.058350 326.198112:0.056549 326.238672:0.074387 326.341566:100.000000 327.344845:23.059913 328.348309:1.732786 331.215384:0.046997 335.298102:0.045692 338.340440:0.109724 343.994369:0.052658 347.630298:0.110784 353.842602:0.273332 356.332735:0.230984 356.352589:5.832427 357.356003:0.777053 358.272700:0.111329 358.310487:9.475579 358.344010:0.247558 359.152025:0.058194 359.313478:1.271657 360.758421:0.170028 373.147126:3.700048 373.219829:2.953435 373.247140:3.039373 373.391048:0.098009 374.151342:1.145450 374.223954:0.297868 374.303782:2.022328 374.339606:1.682672 374.362430:7.320279 374.382002:1.979167 375.159767:0.084036 375.198578:3.572154 375.235608:3.388527 375.261937:0.258400 375.303676:0.516986 375.338214:4.021840 375.364802:1.170602 375.804447:0.083088 376.244522:0.069059 376.319941:1.031709 376.396360:0.159614 377.141860:0.490006 377.178011:3.556769 377.213647:0.114238 385.855910:0.041967 389.081378:0.040054 392.042525:0.103094 397.407823:0.063920 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004776,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M+H,Thermo Q Exactive HF,65,50.107105:0.064235 50.639921:0.043468 50.886375:0.034485 51.476109:0.097481 51.489866:0.059897 51.879016:0.086142 51.940803:0.329596 52.442068:0.034813 52.593099:0.073970 52.647162:0.076078 53.003051:0.970601 53.039433:3.136410 54.352302:0.047402 54.424262:0.107855 54.539983:0.084643 55.018657:5.635003 55.055050:10.626248 55.114369:0.043248 55.585527:0.035095 56.048844:0.171535 56.050296:26.400958 56.058451:0.182071 56.199060:0.035306 56.965600:3.982488 57.034339:0.624533 57.047309:0.092075 57.053575:0.044097 57.069170:0.220560 57.070694:29.020606 58.065946:13.631402 58.072611:0.077059 58.074074:1.176300 58.152023:0.068252 58.212793:0.088172 58.574849:0.089869 59.049939:1.849183 59.309041:0.054697 60.045194:4.586022 60.227966:0.071138 60.605376:0.036874 60.824739:0.044731 60.958538:0.255172 61.011422:0.606506 61.057034:0.080411 61.484776:0.094396 61.582407:0.102959 62.010712:0.063233 62.019215:0.337747 62.959839:0.032801 62.982508:0.664819 64.447003:0.082802 64.617901:0.083347 65.039322:0.356478 67.019342:0.109730 67.054986:8.122815 67.122285:0.032585 68.050253:0.566976 68.058354:0.087631 68.426446:0.114203 69.034237:1.157274 69.070636:7.314151 69.494597:0.090872 69.729985:0.079189 70.065880:3.432614 70.908775:0.091245 70.981257:0.056528 71.013518:0.352090 71.049897:0.487280 71.086257:9.054314 71.411635:0.036391 71.422906:0.041225 71.743251:0.104132 72.045145:0.266912 72.081457:0.333205 72.089674:0.166324 72.949979:0.056852 73.029097:0.699600 73.047550:0.720966 73.292570:0.061104 74.060726:13.764588 75.435765:0.034165 77.039389:0.418911 77.393487:0.039780 78.856770:0.033291 79.021756:0.278541 79.054853:9.309624 80.050191:0.044548 80.058256:0.120552 81.034104:2.910858 81.070513:12.582875 81.279070:0.070423 82.000826:0.104886 82.065702:0.167663 82.302186:0.050410 82.342645:0.102602 82.840744:0.043111 83.017203:0.076940 83.049754:0.583089 83.086146:2.913860 83.088742:0.084782 84.081333:0.428764 84.089080:0.034429 84.739827:0.072903 85.029053:1.229585 85.040259:0.799925 85.075014:0.094450 85.101809:2.033460 86.060630:0.845790 86.097018:10.915314 86.357933:0.116214 86.471183:0.082543 87.044667:0.585963 87.100302:0.052360 87.571921:0.075973 88.022085:0.124643 88.076290:100.000000 89.060244:0.754594 89.079617:3.822805 89.088817:0.040262 89.587812:0.045224 90.055355:0.057220 91.054794:26.181665 91.057920:5.918655 92.050183:0.067533 92.057955:1.819877 93.054840:0.117133 93.057795:0.097258 93.070411:23.150535 94.065382:0.251983 94.073765:0.763071 95.049675:13.226226 95.086039:7.678568 95.282945:0.094604 96.052982:0.058226 96.081362:0.105565 97.065380:1.443481 97.101703:0.102735 97.766144:0.035617 98.096981:0.101690 98.642180:0.039719 98.975761:0.182439 99.973375:0.096840 100.076292:0.089386 100.112557:0.839466 100.837582:0.045170 101.063607:0.074803 101.243806:0.084824 102.735449:0.036108 103.054710:10.053871 104.057958:0.263321 104.070990:0.046355 104.523433:0.138393 104.592292:0.041954 104.992673:0.115865 105.033953:0.749483 105.045163:4.274373 105.070315:9.379329 105.581360:0.080068 106.065514:3.173574 106.408903:0.057187 107.049601:1.544429 107.073535:1.344389 107.085950:7.192163 107.979649:0.039645 108.039585:0.078990 108.081176:0.170558 109.065192:1.375778 109.101562:2.529244 110.096864:0.159516 111.044234:0.069610 111.080815:0.297144 112.306705:0.128097 112.492780:0.106024 113.059986:0.082547 113.649494:0.150999 115.054755:0.107219 115.358591:0.074901 115.684082:0.118492 116.024159:0.050739 116.986106:0.432004 117.070091:0.487551 117.331467:0.054160 118.065538:0.276763 118.086566:12.906647 118.431477:0.035296 119.049583:0.647932 119.085790:4.619037 120.081108:3.221904 120.088975:0.046239 120.093627:0.077999 121.065073:52.998538 121.088816:0.340298 121.101433:1.100484 121.223010:0.034863 122.068396:3.871124 122.081748:0.121046 123.044350:0.085790 125.096249:0.086017 126.892219:0.041958 128.031146:0.087200 129.152359:0.114438 131.049257:3.219518 131.086404:0.097768 132.052682:0.090195 132.065990:0.041926 133.065060:0.831376 133.088903:0.073349 133.101330:0.539946 133.754019:0.041505 134.059881:0.040163 134.096670:0.748174 134.292256:0.035004 134.979084:0.133680 134.996643:0.522957 135.044144:0.614519 135.068520:0.057146 135.116980:1.789713 135.516069:0.037591 136.974798:0.059750 137.059887:1.150527 138.971572:0.041321 139.858226:0.045804 140.363956:0.092193 141.961221:0.036253 143.819371:0.090204 145.102100:0.081422 146.048955:0.209433 147.044115:0.153321 147.724332:0.095979 148.112074:0.196954 148.486910:0.074812 149.059864:12.401276 149.219329:0.140885 150.063283:0.310541 150.573119:0.083737 151.039391:0.296359 151.494145:0.082227 152.989479:0.801819 153.252977:0.043518 154.086679:0.057786 154.985123:0.197987 156.982267:0.696017 158.696174:0.036163 159.043962:0.489087 159.079915:0.099933 162.868347:0.034959 163.038521:0.041574 163.980054:0.073449 164.920884:0.063721 167.070450:0.397919 167.123761:0.037108 172.111583:0.046572 172.953555:0.048648 173.950990:0.075953 177.054668:1.837137 179.176000:0.104557 179.326200:0.109174 180.591227:0.035348 181.514931:0.126862 182.393570:0.095687 183.949413:0.038287 184.082447:0.075530 187.142598:0.097141 189.278693:0.085182 194.373053:0.141204 195.378932:0.042163 196.630998:0.073115 199.933716:0.047892 200.144312:0.036756 201.513382:0.103052 204.164504:0.039846 204.175560:0.047216 207.514632:0.038726 210.216128:0.043433 210.645681:0.046216 215.976539:0.102884 217.790878:0.035783 218.190347:0.956348 219.111010:0.086794 220.130396:0.456569 220.142757:0.737290 220.153435:0.327723 220.179126:0.038930 220.290639:0.137594 228.696724:0.032605 230.768097:0.039083 230.932893:0.061338 232.903309:0.044608 234.436389:0.033990 237.532853:0.034801 240.403597:0.039667 241.517593:0.087591 246.220558:0.111026 250.973870:0.036304 252.425412:0.037332 255.232286:0.048464 262.895249:0.125241 265.459870:0.091415 268.874820:0.045032 270.518105:0.081437 272.944054:0.039101 276.950206:0.128149 277.477798:0.036261 277.718271:0.033647 282.872813:0.039442 288.157467:0.047552 289.097085:0.040267 290.635303:0.050215 293.508263:0.044021 294.934488:0.082759 302.817957:0.038128 310.844153:0.044783 312.837770:0.157940 324.367972:0.080561 326.341728:1.365402 330.315460:0.206029 331.634213:0.107445 333.358379:0.062503 339.135805:0.050234 339.529922:0.083018 343.010329:0.033908 344.827214:0.108021 348.285540:0.108812 352.142060:0.092315 357.214995:1.137839 358.310434:1.883659 374.377843:0.696365 381.368741:0.044628 382.037547:0.114990 390.150590:0.049971 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004762,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M-H,Thermo Q Exactive HF,35,51.074606:0.009458 51.895476:0.010647 52.156826:0.010800 52.227210:0.014513 52.518258:0.012664 53.700051:0.010316 55.017563:0.010986 55.062836:0.009675 56.320896:0.010372 56.597664:0.013782 56.898988:0.014535 57.033316:0.021992 57.083514:0.014822 57.295107:0.009597 58.004679:0.048705 58.008806:0.012811 58.135154:0.014196 58.201874:0.009275 58.647147:0.010009 59.012435:20.649677 59.438049:0.009570 59.513855:0.009850 60.015801:0.275429 60.433185:0.009761 60.890818:0.010783 61.986931:0.033048 62.425096:0.010912 62.575951:0.011501 62.685532:0.010315 62.775492:0.009576 63.428345:0.009628 63.611443:0.017987 63.708300:0.013616 64.084456:0.011416 64.704858:0.010923 64.707795:0.011726 64.971994:0.010499 64.977971:0.010308 65.038300:0.061666 65.547459:0.009188 67.130687:0.011849 68.583664:0.011407 68.817334:0.010860 68.960544:0.014207 69.033203:0.575771 69.434833:0.009838 69.674429:0.009478 69.776222:0.013120 70.133197:0.012070 70.945471:0.010153 71.012476:11.643786 71.178997:0.010192 71.259964:0.012321 71.883214:0.011347 72.015822:0.209337 72.742208:0.013106 72.991878:0.012206 73.028077:0.280713 74.420654:0.010315 74.465936:0.010867 75.241501:0.013127 75.496250:0.010300 75.885595:0.016240 76.192464:0.011436 76.655828:0.010077 77.396248:0.011153 79.444776:0.013944 83.012499:0.264654 84.236714:0.010992 84.990158:0.011258 85.028164:1.717859 86.061886:0.010107 87.007412:5.796845 87.010236:0.032398 88.003017:0.011183 88.010632:0.026702 88.383423:0.010998 89.023074:10.799927 90.026426:0.199682 90.335362:0.010439 91.823294:0.010200 92.242081:0.010635 93.018299:0.012765 93.033267:7.370797 93.100289:0.011215 93.448855:0.014396 94.036544:0.277722 94.133522:0.011340 95.012480:0.676681 95.048962:0.033133 95.211174:0.011464 95.461097:0.009235 96.043677:0.011315 96.348402:0.010562 96.723294:0.010684 97.028064:0.073945 99.007411:0.019875 100.337166:0.011172 101.023118:6.603259 102.026497:0.110073 103.054014:0.022391 103.289620:0.036369 105.033231:1.096781 105.069741:0.026296 106.041051:0.062636 106.328152:0.011638 107.048983:0.450833 108.190991:0.012489 108.957749:0.010878 108.974361:0.010060 110.036224:0.011331 110.699456:0.010431 111.043923:0.054135 113.023202:5.006031 113.027468:0.020031 113.538405:0.010959 113.896460:0.010272 114.026577:0.102835 114.475551:0.011952 114.968314:0.009967 119.033766:3.689047 119.038271:0.037902 119.048999:3.167669 120.036946:0.026326 120.052362:0.107160 121.027995:0.023626 121.060262:0.033878 121.064694:2.730773 121.600250:0.011544 122.067998:0.066980 123.035472:0.033856 123.043938:100.000000 124.047275:6.472225 125.023783:0.016187 125.092521:0.011689 125.215024:0.010666 131.033837:0.098858 131.049041:1.472901 131.772473:0.021591 132.052435:0.029063 133.235925:0.010287 134.036189:0.338110 134.083481:0.013602 134.136502:0.011850 134.695144:0.010417 134.818590:0.010596 135.574785:0.011276 136.591437:0.015262 137.059655:0.468819 137.399888:0.012556 137.599132:0.010548 138.098185:0.012700 138.466965:0.012080 138.617626:0.010894 139.562568:0.010687 143.033933:0.198320 143.044153:0.014582 144.773478:0.015691 145.878243:0.012334 146.002640:0.010724 147.044050:1.529022 149.059669:71.124840 150.063031:6.011095 152.047049:0.010920 154.936375:0.010903 155.219158:0.009317 162.025743:0.010356 164.714040:0.010117 164.879802:0.010249 166.682579:0.011791 167.031988:0.010638 167.070358:5.596844 168.073701:0.381472 168.316358:0.011049 168.647509:0.010988 179.033969:0.054490 179.055359:0.023364 184.327321:0.011460 189.206829:0.011204 193.050015:3.625261 194.053150:0.175260 197.199706:0.010767 200.781512:0.015526 201.016162:0.125765 201.785128:0.011000 209.190482:0.010635 211.060645:3.587328 212.063889:0.248125 212.307448:0.015061 212.324362:0.010637 214.392435:0.317589 214.402710:0.537360 214.417668:0.186573 215.340703:0.012302 217.128068:0.011449 218.348615:0.012029 219.965692:0.012601 220.117909:0.012837 230.797794:0.011348 234.710054:0.013245 236.888704:0.011502 244.044324:0.014033 246.706780:0.011805 248.841098:0.012403 252.378148:0.013421 259.159589:0.010331 261.498043:0.013850 262.867596:0.012944 266.363201:0.012244 267.326145:0.011116 270.656396:0.012044 280.263560:0.012777 287.630762:0.013618 289.972477:0.010972 294.563599:0.011678 297.275755:0.010403 297.896007:0.014409 302.457545:0.012355 303.281751:0.011923 304.128254:0.012986 306.594369:0.011683 311.697968:0.012607 314.372072:0.013453 330.791835:0.015076 332.363093:0.015085 345.878343:0.012475 352.017000:0.011360 353.457427:0.011224 358.385473:0.014584 375.070363:0.062239 378.005262:0.011481 391.924502:0.015208 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004763,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M-H,Thermo Q Exactive HF,45,50.122187:0.036305 50.278440:0.029221 50.455758:0.040535 50.568866:0.033625 50.681621:0.035863 50.888819:0.030336 51.130660:0.032395 51.807863:0.032816 52.253605:0.032137 52.291936:0.034361 52.458356:0.039590 52.500404:0.029790 54.099022:0.035892 54.170239:0.032578 55.017624:0.028432 56.055265:0.035317 56.701779:0.030931 56.872957:0.034009 56.997965:0.029168 57.033158:0.140382 57.947610:0.033302 58.004623:0.072983 58.119516:0.034316 58.331253:0.036432 59.004899:0.036044 59.012453:38.847282 59.229635:0.038816 59.973177:0.029693 60.015828:0.357189 60.361629:0.029317 60.618219:0.030748 60.940100:0.034496 61.092593:0.042127 61.237800:0.039854 62.450684:0.031530 64.207304:0.039277 64.586025:0.037252 64.886545:0.034450 65.856522:0.030686 65.927159:0.030204 65.943563:0.034129 66.157479:0.034280 67.826626:0.034399 67.842257:0.035410 68.263118:0.036265 68.308993:0.029686 68.472439:0.041470 69.033146:1.314281 69.259411:0.045612 70.669692:0.035205 70.937124:0.044139 70.988160:0.035854 71.012469:19.040690 71.014683:0.052485 71.015939:0.046168 72.015647:0.099061 72.385746:0.041724 72.536385:0.047195 72.583613:0.039838 72.783438:0.032644 72.991668:0.132388 73.028112:0.212232 73.509798:0.050228 74.801259:0.033953 75.642647:0.033586 76.071473:0.046844 76.199888:0.048630 77.216990:0.041289 79.729533:0.034675 81.332816:0.034835 81.372315:0.043612 83.012495:0.164308 83.375875:0.031804 83.513444:0.032961 84.184868:0.034162 84.610293:0.034990 85.028149:3.995448 85.277379:0.050442 87.007411:5.930172 88.135976:0.047383 89.023090:10.748608 89.772691:0.032988 90.026449:0.041119 90.494074:0.031443 92.190699:0.038222 93.033317:13.228619 93.469588:0.047622 93.758611:0.047823 94.036596:0.426817 94.200849:0.031283 95.012560:1.067943 95.048770:0.264389 95.338506:0.030020 100.199817:0.032275 101.023129:6.345911 101.853398:0.039094 101.890690:0.033491 102.026488:0.037458 103.054136:0.046380 104.527480:0.063761 105.033319:4.674752 105.069790:0.094517 106.036522:0.059555 106.041074:0.550091 107.048941:0.996423 109.564209:0.038629 109.973629:0.033861 110.615223:0.046582 111.043567:0.071733 112.297608:0.033614 113.023168:5.729203 114.499691:0.042086 116.331520:0.046585 116.650798:0.039550 118.193461:0.064141 119.033829:2.253885 119.048970:5.243222 119.119524:0.037624 119.536400:0.042018 119.551000:0.047099 121.028336:0.085137 121.064683:7.545628 122.068175:0.081572 123.017078:0.076764 123.020748:0.060674 123.043938:100.000000 123.069287:0.272061 124.047295:6.340912 125.374509:0.052931 126.287968:0.036938 126.560301:0.032525 130.930973:0.032394 131.049024:2.744610 131.068095:0.031564 131.888533:0.042545 132.299477:0.051144 133.787451:0.033193 134.036105:1.385979 137.059707:0.280935 137.438693:0.043901 142.363024:0.045369 146.086559:0.042082 147.044056:2.870222 148.374372:0.034366 149.059665:58.228646 149.092899:0.070328 149.901721:0.065965 150.063035:4.727426 154.083563:0.029892 154.127263:0.036610 154.471088:0.038140 155.785476:0.034657 156.413892:0.036232 157.065639:0.041770 157.255535:0.034092 160.832549:0.043274 161.024360:0.037826 162.359551:0.035041 162.374125:0.039376 167.070479:0.891955 179.035001:0.044457 180.420252:0.055024 182.317312:0.050022 183.708312:0.052181 193.049915:0.794490 193.556975:0.056848 193.789326:0.038227 195.540324:0.046654 201.016922:0.097279 202.945223:0.034240 207.623556:0.038536 207.775689:0.037520 209.367382:0.036469 211.060977:0.047391 214.394599:1.534538 214.403850:1.312906 220.600220:0.038999 236.483508:0.044671 242.186537:0.046365 243.238730:0.033165 245.172681:0.032708 265.223880:0.041222 268.465153:0.035836 278.104327:0.061854 278.639485:0.042026 281.219189:0.035562 286.002739:0.042185 289.186436:0.037636 305.471374:0.040147 307.809371:0.035161 312.390469:0.044219 328.311529:0.052733 335.502053:0.035152 335.746796:0.038993 340.289035:0.043510 340.580413:0.039221 344.344488:0.070014 350.325292:0.055492 354.294425:0.042826 361.752860:0.058473 363.214356:0.041206 366.257137:0.049226 368.407559:0.038002 384.917479:0.059922 385.132448:0.036625 391.100791:0.030696 396.483349:0.047734 399.539474:0.039742 +VF-NPL-QEHF00xxxx_74,VF-NPL-QEHF004764,geniposidic acid,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",M-H,Thermo Q Exactive HF,65,50.382877:0.075648 50.664436:0.059475 51.017254:0.100633 51.074192:0.056227 51.076215:0.091922 51.084250:0.058502 51.241764:0.064364 51.818112:0.092468 52.513878:0.063375 53.015846:0.055627 53.279305:0.093520 53.826575:0.082594 53.938889:0.071482 54.435141:0.059724 54.970785:0.062283 55.017595:1.886652 56.019454:0.057129 56.655337:0.060084 56.997009:0.092287 57.033209:1.560098 57.548792:0.070026 58.004664:0.807350 59.003892:0.462066 59.012439:100.000000 59.020517:0.090460 59.020788:0.090748 60.015803:1.265497 60.100071:0.062446 60.329952:0.066821 61.301213:0.059853 61.424081:0.073718 61.997973:0.071858 62.167361:0.057763 62.339622:0.083741 62.352176:0.060684 62.980798:0.056269 65.038293:0.842026 67.017489:0.155914 68.775692:0.093994 68.996801:0.137616 69.033196:3.796447 69.212037:0.061632 69.388323:0.085847 69.529469:0.068392 70.077398:0.072793 70.796430:0.096213 71.012484:35.538331 71.733436:0.076485 72.015795:0.166226 72.746104:0.061675 72.991766:0.917358 73.028027:0.091038 73.316544:0.115599 73.733443:0.063141 74.595102:0.085579 75.125067:0.062036 76.366898:0.067015 76.449610:0.070648 77.090414:0.093661 77.097312:0.087881 78.509834:0.071298 79.216751:0.063509 79.663002:0.075144 80.736517:0.076342 81.033232:0.422182 81.440244:0.071677 82.033276:0.086865 82.535299:0.103168 83.012504:0.658373 83.576802:0.062015 83.992020:0.058411 84.794403:0.082507 84.981742:0.073504 85.028155:11.018029 85.137676:0.078197 87.007412:4.585635 87.624297:0.078367 88.933845:0.065680 89.023055:4.068827 89.327307:0.067637 91.053925:1.617094 92.726044:0.072278 93.033241:19.186839 94.036618:0.292611 94.304965:0.076669 94.800882:0.075726 95.012492:1.621597 95.048896:4.658301 95.246153:0.098391 95.309415:0.072967 96.643034:0.079477 97.083767:0.073600 98.038177:0.087455 100.458415:0.069785 101.023160:2.536383 102.041855:0.080679 102.135271:0.059479 103.054045:0.995660 103.406724:0.065939 103.767282:0.069350 104.146595:0.068881 104.692730:0.063180 105.033287:29.644198 105.481010:0.086534 106.036974:1.493016 106.041098:7.809106 106.380032:0.054437 107.044899:0.080203 107.049025:2.211638 108.179102:0.077733 112.619777:0.068766 113.023228:2.617101 113.562892:0.078572 117.033417:0.143853 117.038226:0.060915 117.465475:0.073751 118.050187:0.072040 118.119662:0.069332 118.235551:0.067216 118.755031:0.063922 119.048993:8.610699 119.092219:0.076381 119.480051:0.076838 120.052443:0.158202 120.056754:0.105181 121.028266:0.589809 121.060203:0.256754 121.064614:14.531460 123.043922:82.916644 123.381901:0.067897 124.047310:4.712173 124.267202:0.065131 125.877619:0.082555 125.893914:0.065222 129.689470:0.065464 130.041443:0.093691 130.447374:0.068501 131.049101:3.791284 133.380528:0.063477 134.036207:5.685215 136.826693:0.078397 137.060125:0.074535 137.458215:0.078606 137.860189:0.099861 139.419312:0.077249 142.432464:0.091495 145.176629:0.061644 145.328674:0.065776 147.044135:5.373223 148.744721:0.078714 149.059742:15.221831 150.063313:0.470887 150.855138:0.103620 152.141563:0.067932 154.307439:0.072056 155.759721:0.102470 163.229184:0.069188 168.601890:0.072871 169.272550:0.069886 170.559499:0.094739 173.460793:0.078249 173.577693:0.069842 173.937552:0.113175 180.804530:0.080668 182.321469:0.075746 183.133770:0.061869 192.758191:0.072860 193.190121:0.069874 193.362434:0.063295 200.077078:0.099654 209.515646:0.075767 209.828452:0.067376 210.415611:0.095933 212.574006:0.069821 214.113648:0.074199 215.908418:0.102847 216.342155:0.073983 220.154477:0.697634 220.161182:0.637251 227.283305:0.078774 239.422894:0.064648 243.024946:0.078424 245.038721:0.070421 246.258437:0.076263 253.507737:0.093985 254.751694:0.111456 256.004143:0.076554 259.294233:0.098076 263.301438:0.090195 267.655324:0.101091 270.572532:0.063044 274.405259:0.079743 280.477832:0.098606 286.351329:0.071642 289.094182:0.075291 293.528610:0.065542 299.888372:0.066911 304.589961:0.071296 311.609540:0.073826 313.747077:0.088223 319.312188:0.075407 328.437116:0.113236 344.593804:0.104622 350.476119:0.073405 356.618234:0.073521 360.769472:0.082704 380.890223:0.089489 387.964856:0.088053 +EMBL-MCF_spec3xxxxx_2,EMBL-MCF_spec352816,Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5027348542:0.000000 49.5030652471:0.000000 49.5033956433:0.000000 69.0661532193:0.000000 69.0666977007:0.000000 69.0672421886:0.000000 69.070509251:3.511034 69.073736769:0.000000 69.0742813405:0.000000 69.0748259186:0.000000 69.7600643551:0.000000 69.7606170632:0.000000 69.7611697779:0.000000 69.7633807021:0.416581 69.7654686947:0.000000 69.7660214685:0.000000 69.7665742488:0.000000 83.5471621311:0.000000 83.5478865393:0.000000 83.5486109569:0.000000 83.5515087214:0.279939 83.5543899269:0.000000 83.5551144293:0.000000 83.5558389411:0.000000 85.4202209311:0.000000 85.4209698363:0.000000 85.4217187514:0.000000 85.4247145101:0.316370 85.427712859:0.000000 85.4284618628:0.000000 85.4292108763:0.000000 86.0876346919:0.000000 86.0883923913:0.000000 86.0891501006:0.000000 86.0967277447:100.000000 86.1046454547:0.000000 86.1054033842:0.000000 86.1061613237:0.000000 132.071960554:0.000000 132.073400355:0.000000 132.07484018:0.000000 132.080599715:0.475464 132.087760911:0.000000 132.089200971:0.000000 132.090641055:0.000000 132.092081163:0.000000 132.093521294:0.000000 132.102162574:3.702348 132.110804702:0.000000 132.11224514:0.000000 132.1136856:0.000000 156.560810186:0.000000 156.562668465:0.000000 156.564526776:0.000000 +EMBL-MCF_spec3xxxxx_2,EMBL-MCF_spec370588,Isoleucine,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",M-H,Thermo Q-Exactive Plus,30,50.9206542969:30.130281 58.476108551:32.731387 68.5766983032:100.000000 92.2673339844:33.247474 108.336677551:38.598745 130.086013794:84.103077 +EMBL-MCF_specxxxxxx_35,EMBL-MCF_spec111716,L-NORVALINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",M+H,Thermo Q-Exactive Plus,35,55.0550384521:0.200344 58.0659370422:0.711922 59.0737419128:0.907712 68.9905319214:0.080965 70.8802032471:0.079949 71.2894821167:0.087851 72.0814666748:100.000000 72.1021118164:0.139518 73.0846939087:0.613574 73.5116500854:0.134877 73.5134429932:0.125178 73.8740234375:0.088960 83.6382751465:0.083115 101.192054749:0.090547 102.808166504:0.080092 117.665512085:0.079830 117.968475342:0.082137 118.012420654:0.114176 118.086296082:22.809961 118.223907471:0.080848 118.244796753:0.070198 119.089653015:0.097186 +EMBL-MCF_specxxxxxx_35,EMBL-MCF_spec41318,L-NORVALINE,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",M-H,Thermo Q-Exactive Plus,35,60.5583457947:0.049289 60.9735183716:0.199877 68.0491256714:0.062995 69.7860031128:0.052592 73.0283279419:0.048780 99.0434112549:0.067751 99.9244232178:12.834618 100.924598694:1.268180 103.41759491:0.046381 116.070457458:17.752004 116.927276611:100.000000 116.999710083:0.626181 117.066963196:0.213749 117.073829651:4.070429 117.927360535:9.140404 118.028182983:0.064212 118.039710999:0.583021 118.075012207:0.112961 124.713096619:0.049406 136.028717041:0.053045 +UA005501_1,UA005501,L-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",M+H,Q Exactive Plus Orbitrap Thermo Scientific,50,79.0542:1.317033 91.0542:1.075051 93.0698:2.742842 103.0542:11.895305 107.0491:1.907379 120.0807:100.000000 131.0491:2.324163 166.0862:3.629706 +UA005501_1,EMBL-MCF_spec98214,L-PHENYLALANINE,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",M+H,Thermo Q-Exactive Plus,35,51.0238380432:0.039736 72.9652786255:0.054871 77.0391693115:0.155904 79.0547409058:0.043520 84.0390090942:0.026635 91.0545578003:0.159647 93.0703125:0.227183 95.8100814819:0.027879 99.9716033936:0.028882 103.054481506:1.472714 104.057693481:0.036200 107.049377441:1.373543 107.053077698:0.044654 120.036750793:0.169659 120.080871582:100.000000 120.12285614:0.070841 121.065002441:0.043115 121.077857971:0.066651 121.084091187:1.610686 131.049026489:4.111665 132.052047729:0.037719 136.572540283:0.136710 141.670318604:0.032782 145.085647583:0.285550 146.083633423:0.065738 149.059494019:1.583355 154.775283813:0.031657 163.397628784:0.030421 166.086013794:5.646643 167.089675903:0.142756 188.372039795:0.029530 +UA005501_1,EMBL-MCF_spec352576,L-PHENYLALANINE,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028156518:0.000000 49.5031460446:0.000000 49.5034764407:0.000000 55.0977961615:0.000000 55.0981841211:0.000000 55.0985720849:0.000000 55.1001239809:0.088880 55.1016598218:0.000000 55.1020478225:0.000000 55.1024358272:0.000000 56.9046972562:0.000000 56.9051044559:0.000000 56.9055116599:0.000000 56.9071405199:0.085620 56.9086663113:0.000000 56.9090735547:0.000000 56.9094808025:0.000000 68.4640712785:0.000000 68.4646086561:0.000000 68.4651460401:0.000000 68.4672956393:0.078443 68.4694431651:0.000000 68.469980606:0.000000 68.4705180533:0.000000 68.707069952:0.000000 68.7076101932:0.000000 68.7081504407:0.000000 68.7108517739:0.204336 68.7132827677:0.000000 68.7138230854:0.000000 68.7143634094:0.000000 99.0190132976:0.000000 99.0199479799:0.000000 99.0208826754:0.000000 99.0246215898:0.097624 99.0281301115:0.000000 99.0290649261:0.000000 99.029999754:0.000000 103.046444206:0.000000 103.047436492:0.000000 103.048428793:0.000000 103.054382897:1.106948 103.060501389:0.000000 103.061493876:0.000000 103.062486377:0.000000 107.040894305:0.000000 107.041944841:0.000000 107.042995392:0.000000 107.049299024:1.043117 107.055528302:0.000000 107.056579055:0.000000 107.057629822:0.000000 114.887267569:0.000000 114.888435707:0.000000 114.889603863:0.000000 114.894276666:0.078671 114.89890366:0.000000 114.900071977:0.000000 114.901240311:0.000000 120.05111333:0.000000 120.052361104:0.000000 120.053608897:0.000000 120.054856709:0.000000 120.056104541:0.000000 120.057352393:0.000000 120.058600263:0.000000 120.059848154:0.000000 120.061096063:0.000000 120.06234395:0.000000 120.063591899:0.000000 120.064839867:0.000000 120.066087854:0.000000 120.067261765:0.000000 120.068509791:0.000000 120.080991126:100.000000 120.090782255:0.000000 120.092030652:0.000000 120.093279067:0.000000 120.094527502:0.000000 131.036924755:0.000000 131.038347667:0.000000 131.039770602:0.000000 131.049731797:3.815508 131.061151003:0.000000 131.062574309:0.000000 131.063997638:0.000000 149.045289906:0.000000 149.047015999:0.000000 149.048742122:0.000000 149.05909949:2.014307 149.071329909:0.118581 149.076531485:0.000000 149.078258118:0.000000 149.079984781:0.000000 157.693065994:0.000000 157.694944466:0.000000 157.696822972:0.000000 157.704337332:0.082908 157.711839473:0.000000 157.713718281:0.000000 157.715597123:0.000000 159.458460045:0.000000 159.46037015:0.000000 159.46228029:0.000000 159.469921192:0.091229 159.477527333:0.000000 159.479437782:0.000000 159.481348265:0.000000 166.063202505:0.000000 166.065232505:0.000000 166.067262543:0.000000 166.085534558:7.523206 166.105840333:0.000000 166.107871116:0.000000 166.109901935:0.000000 186.864595035:0.000000 186.867018163:0.000000 186.869441338:0.000000 +UA005601_1,UA005601,L-Tyrosine,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M+H,Q Exactive Plus Orbitrap Thermo Scientific,50,91.0542:49.584656 95.0491:19.730330 103.0542:1.519011 107.0491:2.029038 109.0648:1.705763 118.0651:1.922050 119.0492:43.265230 123.0441:49.311460 136.0757:100.000000 147.0441:16.628557 165.0546:38.164705 182.0812:4.992324 +UA005601_1,EMBL-MCF_spec103377,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M+H,Thermo Q-Exactive Plus,35,50.0159416199:0.062644 56.3880615234:0.047060 56.8145179749:0.048310 63.023563385:0.058105 65.0391693115:0.095445 65.8595046997:0.045210 66.5928421021:0.048111 69.3042984009:0.049657 69.3280715942:0.042891 72.7121963501:0.157560 72.807510376:0.049529 77.0391387939:0.108735 82.4976959229:0.043491 91.0545883179:2.373423 93.0701751709:0.183811 94.0416183472:0.052169 95.0495147705:0.856952 96.7117996216:0.048573 96.7973175049:0.046392 97.0764923096:0.048461 97.4535827637:0.047649 103.054481506:0.305589 107.049308777:0.288024 109.064903259:0.065579 111.091827393:0.060622 111.283561707:0.049872 111.67036438:0.043622 116.052963257:0.050344 118.065132141:0.106931 118.880149841:0.046184 119.049224854:15.181903 121.064880371:0.859689 123.044136047:33.113878 136.021102905:0.048185 136.075668335:100.000000 136.127990723:0.091328 137.059555054:0.401524 137.078872681:0.241217 143.745101929:0.053575 147.04385376:18.081657 158.768280029:0.045529 164.06968689:0.046889 165.054534912:48.138313 166.057937622:0.104477 181.144622803:0.087127 182.008789062:0.506035 182.080978394:4.976716 182.128479004:0.243775 182.138366699:0.046110 182.147781372:0.071834 182.165054321:0.110395 182.190200806:0.177788 +UA005601_1,EMBL-MCF_spec353490,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M+H,Thermo Q-Exactive Plus,30,49.5028380308:0.000000 49.5031684236:0.000000 49.5034988198:0.000000 52.8104823109:0.000000 52.8108463645:0.000000 52.8112104219:0.000000 52.8126666891:0.164166 52.8140611539:0.000000 52.8144252451:0.000000 52.8147893402:0.000000 59.7438657956:0.000000 59.7443038473:0.000000 59.7447419037:0.000000 59.7464941777:0.193059 59.7481678234:0.000000 59.7486059232:0.000000 59.7490440279:0.000000 68.5646728642:0.000000 68.5652114267:0.000000 68.5657499955:0.000000 68.5679043345:0.167506 68.570044348:0.000000 68.570582974:0.000000 68.5711216063:0.000000 70.1814514058:0.000000 70.1820091294:0.000000 70.1825668597:0.000000 70.1847978474:0.222200 70.1870209949:0.000000 70.187578785:0.000000 70.1881365818:0.000000 71.0721464945:0.000000 71.0727148692:0.000000 71.0732832506:0.000000 71.0755568448:0.177530 71.0778290967:0.000000 71.0783975395:0.000000 71.0789659892:0.000000 71.2349784892:0.000000 71.2355488183:0.000000 71.2361191542:0.000000 71.2384005665:0.171234 71.2405581097:0.000000 71.2411285073:0.000000 71.2416989118:0.000000 85.1281404058:0.000000 85.1288854732:0.000000 85.1296305504:0.000000 85.132610957:0.169182 85.1355480087:0.000000 85.1362931739:0.000000 85.1370383489:0.000000 90.0032390492:0.000000 90.004049027:0.000000 90.0048590158:0.000000 90.0080990803:0.193928 90.0113299824:0.000000 90.0121400697:0.000000 90.0129501678:0.000000 91.049020602:0.000000 91.049844738:0.000000 91.0506688852:0.000000 91.0547897889:1.186127 91.0595611972:0.000000 91.0603854787:0.000000 91.0612097713:0.000000 110.549550797:0.000000 110.550653407:0.000000 110.551756033:0.000000 110.556166703:0.172926 110.560502686:0.000000 110.561605461:0.000000 110.562708252:0.000000 119.038160674:0.000000 119.039392689:0.000000 119.040624722:0.000000 119.049249492:10.419577 119.057856353:0.000000 119.059088674:0.000000 119.060321013:0.000000 121.055579835:0.000000 121.056843302:0.000000 121.058106788:0.000000 121.064424516:0.398364 121.070686896:0.000000 121.0719506:0.000000 121.073214324:0.000000 123.030133706:0.000000 123.031428212:0.000000 123.032722738:0.000000 123.044374392:24.607669 123.054770876:0.000000 123.05606577:0.000000 123.057360684:0.000000 123.058655619:0.000000 123.059950574:0.000000 123.061197333:0.000000 123.062492329:0.000000 123.063787345:0.000000 123.065082382:0.000000 128.450798947:0.000000 128.452179941:0.000000 128.453560957:0.000000 128.459085246:0.192534 128.464569167:0.000000 128.465950384:0.000000 128.467331623:0.000000 133.011335153:0.000000 133.012790343:0.000000 133.014245557:0.000000 133.02006665:0.200808 133.025861024:0.000000 133.027316453:0.000000 133.028771905:0.000000 136.045361141:0.000000 136.046866404:0.000000 136.048371692:0.000000 136.049877005:0.000000 136.051382342:0.000000 136.052887705:0.000000 136.054393093:0.000000 136.055898506:0.000000 136.057403943:0.000000 136.058936721:0.000000 136.060442208:0.000000 136.075498459:100.000000 136.090494714:0.000000 136.092000726:0.000000 136.093506764:0.000000 136.095012826:0.000000 147.02250335:0.000000 147.024194423:0.000000 147.025885525:0.000000 147.044489574:16.543804 147.056350492:0.438471 147.059799369:0.000000 147.061491084:0.000000 147.063182829:0.000000 147.064874602:0.000000 149.301227746:0.000000 149.302958284:0.000000 149.304688853:0.000000 149.311611428:0.192911 149.318625142:0.000000 149.320355982:0.000000 149.322086851:0.000000 165.028831811:0.000000 165.030842872:0.000000 165.03285397:0.000000 165.034865105:0.000000 165.054978476:58.558552 165.075124476:0.000000 165.077136383:0.000000 165.079148327:0.000000 182.0599193:0.000000 182.062249573:0.000000 182.064579891:0.000000 182.080893369:7.999275 182.097260499:0.000000 182.099591488:0.000000 182.101922522:0.000000 199.799443234:0.000000 199.802122258:0.000000 199.804801335:0.000000 199.815518182:0.193281 199.826235892:0.000000 199.828915454:0.000000 199.83159507:0.000000 207.067117186:0.000000 207.069943704:0.000000 207.07277028:0.000000 +UA005601_1,EMBL-MCF_spec26382,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M-H2O+H,Thermo Q-Exactive Plus,35,53.3883934021:0.053113 63.8395233154:0.054732 72.0076522827:40.939884 72.1615142822:0.230738 73.0049667358:0.414689 73.0109939575:2.388747 74.0118484497:0.223747 76.9687805176:0.052531 77.0383453369:0.053984 77.9191894531:0.050423 91.0538864136:3.043348 91.3860321045:0.047777 91.464302063:0.051562 92.0572357178:0.742712 94.9790420532:0.093780 103.053726196:0.670345 104.05683136:0.068833 118.064804077:0.434472 119.048912048:0.289892 119.068183899:0.085804 120.052200317:0.063694 121.028717041:0.071509 135.044082642:0.194900 146.059906006:0.679046 147.044082642:100.000000 148.047424316:33.105708 149.008422852:2.296335 149.019577026:0.107051 149.049514771:1.230365 150.008102417:0.102248 150.030441284:0.062189 164.070800781:67.890157 165.039810181:0.709623 165.074279785:23.402788 166.013702393:0.085952 166.050231934:0.276182 166.06338501:0.091236 166.076507568:1.028492 +UA005601_1,EMBL-MCF_spec28025,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M-H,Thermo Q-Exactive Plus,35,72.0076065063:22.592507 73.0110626221:0.236782 73.6257171631:0.168589 74.0232772827:3.455643 87.8173980713:0.098220 93.0331420898:18.042057 94.0365371704:0.457324 99.1219482422:0.103778 105.756858826:0.121495 106.041046143:3.311622 107.048866272:1.764853 108.02028656:0.225010 115.945259094:0.088496 119.048942566:36.584508 120.052253723:1.523670 121.027915955:0.101986 123.044197083:0.138062 134.059951782:1.367455 135.04284668:0.126427 136.05078125:0.096789 136.075698853:2.247470 137.034393311:2.870772 137.079025269:0.103649 162.05480957:1.605704 163.039138794:71.292073 164.042480469:3.519489 180.065856934:100.000000 180.988342285:0.535762 181.024642944:0.979383 181.069381714:5.133267 +UA005601_1,EMBL-MCF_spec391818,L-TYROSINE,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",M-H,Thermo Q-Exactive Plus,30,50.539855957:0.574067 53.675239563:0.649962 54.2095108032:0.584542 67.4538497925:6.517080 72.0076065063:56.814136 74.0233612061:5.714672 93.0330963135:54.480161 102.704650879:0.663976 104.073410034:0.564185 106.040641785:1.115350 107.048873901:5.627796 117.033210754:0.978015 119.048843384:100.000000 123.043960571:0.763852 133.052062988:4.189594 134.059494019:1.375421 163.038757324:11.597886 169.129135132:0.599890 180.065368652:0.977715 +EMBL-MCF_spec59716_1,EMBL-MCF_spec59716,NORLEUCINE,C6H13NO2,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",M-H,Thermo Q-Exactive Plus,35,60.9735603333:0.383644 71.0126419067:0.234627 72.8086853027:0.152682 73.027961731:0.760871 73.6070480347:0.172467 76.9685821533:1.059964 82.0646438599:0.286604 84.0805511475:0.297845 85.0280151367:1.347357 85.0643539429:0.362915 87.0437164307:0.353983 94.9791183472:1.550132 99.9244842529:0.350350 100.932189941:2.015473 101.932441711:0.178985 113.023178101:0.839195 113.059104919:0.289033 115.919395447:7.210033 115.9272995:0.336706 116.91934967:0.418483 130.086181641:100.000000 130.991149902:2.484785 131.069412231:0.796058 131.089660645:29.781817 132.010772705:2.116957 132.090988159:1.396211 143.074829102:0.180348 +VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013240,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M+H,Thermo Q Exactive HF,35,50.209323:0.043050 50.548028:0.023113 50.585514:0.026192 50.589054:0.035221 50.647990:0.018049 50.780409:0.042438 50.985023:0.036117 51.353707:0.035320 52.191926:0.029754 52.367934:0.037337 52.705454:0.045195 53.039294:0.144539 53.290011:0.046937 54.417845:0.051220 54.462961:0.024264 54.662637:0.039643 54.727333:0.021767 54.764819:0.033401 55.018594:0.584513 55.039934:0.052703 55.060775:0.045506 55.113495:0.048125 55.930477:0.042205 55.935102:0.105399 56.096403:0.052925 56.226241:0.022453 56.262325:0.041152 56.667358:0.020542 56.814737:0.045496 56.942655:0.039418 56.965536:0.644878 57.034232:1.150720 57.064333:0.021164 57.070610:0.421854 57.184658:0.047045 57.546707:0.021679 57.687383:0.018542 57.786324:0.041095 58.065833:0.056856 58.308281:0.048418 58.802600:0.048526 59.049839:0.579431 59.061078:0.214890 59.479797:0.040449 59.819226:0.032892 60.082894:0.045939 60.406957:0.047660 60.594457:0.044093 60.878613:0.033515 61.011377:60.104974 61.013199:0.852291 61.029123:3.093059 61.340843:0.035089 61.453665:0.029608 61.598010:0.019526 62.014736:0.639552 62.019185:15.506818 62.571963:0.047553 62.864023:0.036439 63.007137:2.853828 63.027011:6.058471 63.028570:0.036957 63.270407:0.052813 63.381799:0.029302 63.660075:0.039731 63.883250:0.045298 63.990031:0.039680 63.998420:2.694274 64.015064:0.184341 64.197214:0.021885 64.435183:0.042804 65.015444:0.048255 65.270391:0.048787 65.404588:0.023263 65.704106:0.038341 65.765155:0.020202 66.911795:0.018963 66.950886:0.039489 67.184480:0.044668 69.034168:6.044125 69.324467:0.055550 69.586630:0.051146 69.977372:0.042864 70.060399:0.048185 70.411338:0.051645 70.602644:0.074191 70.958421:0.051171 71.013154:0.053840 71.049766:0.780967 71.086114:0.164270 71.496473:0.028123 72.521760:0.019371 72.640916:0.046946 72.937832:1.590144 73.029021:1.723867 73.120210:0.038830 73.245278:0.058527 73.626161:0.042418 74.192935:0.036861 76.429289:0.028438 76.694828:0.046813 76.885424:0.018939 77.109810:0.027206 77.132197:0.040664 77.248015:0.045080 77.987881:0.023723 78.189642:0.042401 78.442414:0.043645 79.021816:87.990970 79.054765:0.204211 79.086475:0.022454 79.407708:0.040992 79.612192:0.019135 79.661011:0.037502 79.922216:0.024565 80.021215:0.279918 80.025135:1.126478 80.344114:0.037496 80.655104:0.025128 80.957685:0.049799 81.017545:3.228968 81.034047:2.954072 81.070471:0.248324 81.520760:0.042901 81.618033:0.039185 81.739875:0.020420 82.707408:0.035657 83.085766:0.024285 83.462079:0.047885 84.196507:0.046572 84.709390:0.035459 84.875373:0.043816 85.028982:26.834359 85.040306:0.048099 85.257053:0.029774 85.779838:0.031218 85.952790:0.026032 86.032253:0.571576 86.983242:0.019773 87.044556:1.746800 88.290250:0.047907 88.440193:0.051195 88.793837:0.044896 89.060082:0.588749 89.772231:0.043189 89.866171:0.032949 90.948201:0.783467 91.039442:1.757839 91.054710:0.701388 92.373001:0.035841 92.595209:0.046620 92.874031:0.049220 93.070314:1.416284 93.550013:0.048771 93.744246:0.039247 94.957884:0.024584 95.049803:0.027470 95.579843:0.030689 96.307966:0.019240 96.374254:0.038664 96.631021:0.052156 96.668349:0.048755 96.924013:0.039299 97.028853:9.765989 97.922906:0.047555 98.032148:0.111554 98.513499:0.054732 98.975745:19.024724 99.044446:1.442022 99.946560:0.022699 99.971109:0.043634 99.978999:0.088477 100.480927:0.043390 100.485116:0.043779 101.003456:0.770137 101.060038:0.130720 101.404349:0.028318 102.968462:0.143838 103.054763:0.083026 103.994692:0.049722 104.249276:0.041366 105.070167:4.247167 105.968001:0.025704 105.974597:0.019160 106.716579:0.040394 108.599125:0.034503 108.703254:0.045467 109.028706:2.627592 109.065040:0.236837 109.484894:0.043987 110.855847:0.037553 111.240499:0.042216 113.514827:0.042495 113.734586:0.021917 114.390842:0.034432 114.948656:0.081698 115.845155:0.047632 115.934834:0.049484 116.053600:0.035591 116.792080:0.022523 116.807305:0.053921 116.963492:0.170699 116.986129:11.576554 117.350443:0.046076 117.511624:0.022659 117.569867:0.030784 117.989262:0.025736 118.943141:0.106534 118.947582:5.294533 119.049330:0.136438 119.114653:0.043611 119.576842:0.035603 120.706685:0.022314 120.979044:0.023459 121.064933:3.891601 122.941008:1.660978 123.080547:0.134967 124.604499:0.021535 124.632083:0.031808 124.936612:0.143518 125.059834:0.752408 125.387100:0.020172 125.745873:0.048977 126.161131:0.055902 127.039095:7.056122 128.148514:0.053443 128.827837:0.044787 128.963651:0.236363 128.985532:0.047059 129.407647:0.032352 129.562802:0.031950 130.089917:0.048510 130.220476:0.042522 130.226227:0.044750 130.373871:0.040042 130.714308:0.024577 130.978721:0.102225 131.001540:0.026474 131.049088:3.582957 131.356031:0.042993 132.958382:0.382018 133.064849:1.196098 133.086004:0.057583 133.959264:0.043944 134.613167:0.045121 134.895245:0.024188 134.919788:0.113027 134.931897:0.050813 134.942870:0.088456 134.956131:9.568756 134.978751:4.464488 134.983897:0.033995 134.996519:2.817243 135.927694:0.182061 136.957905:6.561874 136.974285:0.117405 137.059938:0.053242 138.139390:0.046207 138.492271:0.033194 138.951706:0.159209 138.983771:0.059196 139.075338:6.376929 140.138328:0.024882 141.725128:0.049261 141.857343:0.047918 142.028124:0.082413 142.492116:0.019448 143.033928:3.914564 143.576767:0.047351 144.033254:0.049122 144.958466:0.816589 145.049558:5.512217 145.754575:0.026879 146.020779:0.054872 146.052535:0.084137 146.764301:0.022295 146.974946:0.443011 147.044060:5.435528 147.974782:0.378869 148.027655:0.042632 148.955720:2.378965 148.965694:0.043585 148.971843:13.772049 149.059719:5.414567 149.089089:0.029245 149.150221:0.024229 149.601872:0.043574 149.954169:0.241585 149.971643:0.026289 150.005333:1.168867 150.951055:49.607058 150.972168:2.400896 151.024144:0.062140 151.943713:1.038699 151.950995:0.345382 151.969853:0.200206 152.848651:0.020031 152.945564:0.436310 152.952095:5.111429 152.966878:5.904131 152.989206:2.169199 153.006987:0.024629 153.604264:0.048470 153.938918:0.233634 153.959289:2.060430 154.028201:0.189165 154.154849:0.049437 154.946900:2.337537 154.968439:2.526509 154.984987:0.138782 155.463254:0.025721 155.954667:0.471319 156.035124:0.035349 157.033330:1.301304 157.612587:0.021483 157.966909:0.051703 158.012625:0.153541 158.369417:0.044106 158.512252:0.653340 158.749043:0.034603 158.973909:1.088730 158.996497:2.512595 159.010580:13.631199 159.139740:0.032074 159.512031:1.384398 160.007924:0.078241 160.029588:0.357337 160.951759:0.048512 160.970957:0.037228 160.990110:0.035982 161.011110:0.047134 161.429946:0.042032 161.630323:0.032461 162.951225:1.117570 163.004327:0.053618 163.033272:1.377566 164.041486:0.058830 164.944306:0.052036 164.951396:4.236455 164.966825:1.382835 164.999714:4.566648 165.007717:0.076673 165.015801:3.888634 165.938115:2.850765 166.018634:0.045726 166.946904:1.392465 166.966615:0.291048 166.982120:1.387602 167.070213:12.265800 167.109326:0.031012 167.517060:0.059432 167.816852:0.022161 167.953729:0.498860 168.016162:0.275021 168.073669:0.375508 168.961647:17.960472 168.982800:6.451233 169.323038:0.041832 169.954337:0.051931 170.459056:0.049593 170.956086:0.080319 170.963090:2.364128 170.978212:2.347219 171.030458:0.117748 171.913780:0.046135 172.038585:0.982042 172.957452:0.187504 172.989968:0.049094 173.037407:0.126081 174.968010:0.063194 175.958289:0.033268 175.976891:0.029342 176.282404:0.034020 176.856665:0.037248 176.967114:0.590102 176.989291:14.699335 177.007076:0.665647 177.030293:0.116932 177.054567:100.000000 177.451941:0.052433 177.992647:0.126461 178.057862:10.910959 178.946285:1.013251 178.978457:0.051388 178.984883:0.137499 179.059282:0.050050 179.954365:0.065007 180.888545:0.020949 180.943919:0.157121 180.961773:0.346021 180.982150:0.113788 180.994599:1.030579 181.915483:0.053880 182.165087:0.021060 182.962143:6.410294 182.977023:2.036240 183.010150:1.308485 183.948755:1.680799 184.031148:0.046211 184.038585:2.276778 184.540163:0.116431 184.850405:0.038232 184.957406:2.939247 185.041918:0.268687 185.689327:0.022718 185.765499:0.055286 185.948272:0.046015 185.963335:1.526492 186.342198:0.024642 186.878373:0.525897 186.954539:0.068996 186.968331:0.048086 187.885947:0.055398 188.035126:0.024228 188.688810:0.058322 188.791756:0.047562 188.916808:0.027612 188.967012:1.947358 188.975323:0.057832 188.982944:0.054870 189.012529:0.261643 189.021823:0.124274 189.037961:0.060182 190.262912:0.049740 190.385582:0.048689 190.460323:0.034154 190.966205:2.484971 191.953820:1.943508 191.963689:0.097604 191.971789:0.028494 192.961601:54.790047 192.994733:2.164858 193.034166:0.067020 193.043895:9.506135 193.545697:0.976721 193.963780:3.151808 194.029849:1.929371 194.531948:0.059026 194.939903:0.197215 194.962225:35.335545 194.976898:0.181550 194.999917:8.481134 195.009781:0.586840 195.031808:0.049237 195.048884:0.456774 195.065232:4.775823 195.936208:0.834575 195.959642:1.118904 196.068071:0.044178 196.957916:17.460327 196.988984:0.068037 197.947153:0.557487 197.958216:0.417014 198.035688:0.356335 198.111180:0.057081 198.955071:3.683288 198.968877:0.238181 198.991667:0.114937 199.005420:0.286217 200.040161:0.024489 200.954259:0.242181 202.049136:0.669072 202.965905:0.058013 202.982274:3.442158 203.052708:0.156178 203.279709:0.048425 204.054143:0.048572 204.888000:0.062191 204.961784:10.734656 204.983262:0.642851 204.994339:0.189195 205.017559:0.073646 205.357498:0.021234 205.898853:0.027931 205.970113:1.215723 205.987820:0.425422 206.925752:0.129843 206.977716:25.078894 207.032476:4.075697 207.042268:0.569671 207.543405:0.067630 207.976922:1.141787 207.986397:1.649221 207.998219:0.045059 208.975630:1.712743 208.989835:1.585894 209.081020:0.049620 209.857302:0.048773 209.963368:0.058453 210.954224:2.488547 210.972083:26.304236 211.004996:3.436167 211.027639:0.030576 211.936515:0.217727 211.974531:1.763059 212.933616:8.163451 212.949022:0.350810 212.956172:1.014443 212.972526:65.540127 212.991878:0.093716 213.936270:0.050205 213.946503:3.460201 213.970867:2.457740 214.929519:0.127832 214.968746:33.934354 214.988590:0.770929 215.380708:0.273689 215.393463:1.103517 215.406446:2.037136 215.422187:1.313575 215.430597:1.129063 215.443048:0.475100 215.946146:1.940884 215.969889:1.467003 216.046731:0.290978 216.946798:0.048279 216.965636:5.831717 216.978767:0.914603 217.001732:1.644666 217.047000:3.415971 217.942669:0.133534 217.969365:0.050351 218.961999:3.719045 218.976172:1.321352 218.994467:0.421454 219.017322:1.674612 219.959548:0.617409 219.985542:0.294056 220.903184:0.264986 220.956411:52.085119 220.989459:17.750376 221.958888:3.361148 221.992832:0.738636 222.898539:5.032256 222.920515:0.061921 222.952222:1.321011 222.971692:1.296417 222.991658:0.050399 223.005595:1.063483 223.027677:2.658399 223.901663:0.024231 223.929103:0.026986 223.980245:3.716549 224.296023:0.044228 224.899413:0.051942 224.972029:0.154361 224.985079:0.276231 225.010382:0.902518 225.023213:0.070175 225.043296:11.466634 226.046904:0.410431 226.988308:0.193830 226.999976:1.810691 227.018663:1.794902 227.035850:0.054873 227.900425:2.578505 228.003317:0.047833 228.889511:0.024167 228.928573:7.382102 228.964942:2.920634 229.000418:0.040145 229.015715:0.531209 229.895769:22.740945 230.056104:0.022339 230.897717:1.170923 230.926127:1.445310 230.944616:3.481876 230.966845:22.592608 230.980799:0.994377 231.896330:0.265157 231.969755:0.167802 232.852336:0.054915 232.883097:0.398654 232.923046:0.026732 232.945699:1.108590 232.961752:1.521468 232.973908:1.502656 232.999187:0.151291 233.012729:0.063137 233.070146:0.024548 233.115484:0.035712 233.596278:0.029346 233.891469:1.107567 234.899146:1.216694 234.972193:1.083341 234.989816:7.466281 235.009809:0.156603 235.990625:0.070509 236.972401:0.136226 236.984235:10.851484 237.010201:1.141858 237.028271:1.045200 237.986470:0.168056 238.893658:0.108293 238.913579:0.839134 238.967110:4.006778 238.984774:0.259940 238.999778:6.204478 239.021803:0.210513 239.900956:0.896822 240.909027:9.266015 240.963610:0.058315 240.978684:0.029181 241.000704:2.956027 241.014895:0.211577 241.038167:4.846668 241.279879:0.033473 241.910446:0.185990 242.046263:0.229291 242.084026:0.041580 242.909602:0.235991 242.995619:0.305194 243.017853:0.067310 243.031294:0.058246 243.053536:2.278623 244.085799:0.079636 244.883779:0.060084 244.903890:0.294232 244.943662:0.220348 244.957642:0.053948 244.982134:0.156022 244.992854:0.044794 245.030921:0.314416 245.046947:4.121596 245.890704:0.107154 245.911356:1.628943 245.942295:2.041882 246.628047:0.025047 246.898085:2.428935 246.939067:20.329721 247.006073:0.046758 247.047761:0.022954 247.779340:0.023431 247.906432:15.858347 247.928576:0.437834 247.940340:0.519022 248.877649:0.029902 248.908645:0.341723 248.920966:0.054810 248.936953:9.445707 248.976396:7.074097 249.042614:0.033312 249.323483:0.036688 249.885162:0.044431 249.906972:1.030719 249.939931:0.089839 250.878421:0.037976 250.893615:4.111510 250.933534:1.060307 250.956384:0.283211 250.971374:0.355183 250.998990:0.167964 251.022628:2.343715 251.899750:0.073914 251.974219:0.160283 252.744527:0.051254 252.892047:0.074784 252.929805:0.105619 252.958341:0.247814 252.980518:0.060148 252.999431:0.559761 253.917314:0.030774 253.971832:0.058374 253.986069:0.347941 254.000684:0.060908 254.654445:0.059403 254.900953:0.080400 254.954007:0.378806 254.994854:9.385691 255.012870:0.767038 255.083768:1.875182 255.896850:0.048735 255.998694:0.374779 256.974082:0.496986 256.995154:0.726133 257.011251:2.166809 257.301838:0.056934 258.061476:0.055457 258.899126:0.931685 259.011709:1.066934 259.048339:0.589759 259.063577:0.037960 259.943596:0.449297 260.057880:4.875066 260.954655:0.381816 261.027257:1.616145 261.042042:1.284934 261.061172:0.167330 261.885801:0.178586 261.904788:0.109120 261.921694:0.056783 262.029436:0.131960 262.898308:0.036626 262.913742:6.244227 263.000418:0.283124 263.900058:2.686955 263.912985:0.454785 263.925288:0.044256 264.908965:34.139954 264.950924:0.047085 264.981654:0.052376 265.037998:0.732614 265.911555:2.290334 265.939307:4.744510 265.990687:2.060444 266.909868:2.623628 266.923404:0.024307 266.947059:1.307190 266.980510:0.873464 266.995273:1.478381 267.035881:1.090728 267.797840:0.053596 267.896166:0.055096 267.908304:0.028704 268.263371:0.212967 268.887099:0.660804 268.905380:0.954385 268.942972:0.378015 268.977872:0.242912 268.992634:6.261173 269.032722:1.116284 269.069733:0.114543 269.891769:3.190378 269.994674:0.105189 270.595088:0.058091 270.900563:0.985503 270.974885:0.049280 271.008496:0.119497 272.900554:0.027330 272.919163:0.065586 272.936460:3.075065 272.971856:2.246218 272.988378:0.150776 273.023986:3.852374 273.939105:0.073513 273.970529:0.994112 274.893876:1.301632 274.914382:0.492921 274.966893:44.096325 275.022915:0.066159 275.763238:0.029745 275.901692:4.179413 275.969767:4.508351 276.909686:12.707578 276.927048:0.036551 276.963751:1.155042 276.982930:0.120596 277.004075:0.064540 277.017136:0.048986 277.054765:0.308854 277.913859:0.645136 278.239049:0.045747 278.906657:0.039566 278.924961:0.775014 278.946619:0.027397 279.896516:2.160584 279.916446:5.566332 279.953592:0.036236 280.925138:4.537765 280.992721:2.827598 281.010161:1.928495 281.911502:27.407483 281.964071:0.835057 282.886758:0.035894 282.901846:4.982375 282.919430:29.228614 282.990364:0.070613 283.008638:0.464195 283.048375:0.550808 283.922428:1.494530 283.949864:0.384480 283.979626:1.034460 284.093929:0.148613 284.881265:0.028470 284.898589:0.029067 284.920203:3.720209 285.046873:1.999847 285.918873:0.135541 286.894494:1.208878 286.914724:2.192686 287.003416:0.470278 287.021390:0.033748 287.041705:0.059655 287.941203:0.219960 288.908917:11.395594 289.055721:0.041332 289.911468:0.683975 290.909770:0.336473 290.926483:1.500867 290.947098:13.818255 290.994969:0.049881 291.070645:0.339310 291.896916:0.465388 291.926538:0.049424 291.949948:0.950948 291.980719:0.544649 292.886719:0.100135 292.905176:0.400553 292.947388:0.211875 292.977390:12.143539 293.011260:0.223602 293.979860:0.800499 294.704406:0.025690 294.902383:1.829436 294.940595:0.155705 294.976586:0.777973 294.993208:9.130773 295.065722:1.243698 295.896063:0.732043 295.927775:2.772592 295.994529:0.528759 296.114644:0.043669 296.934531:0.454735 296.964368:0.021875 296.987937:9.807788 297.006381:0.821753 297.815743:0.024562 297.906891:0.339127 297.990407:0.785198 298.109647:14.093006 298.915020:0.032073 298.940122:0.080889 299.003297:20.063588 299.112454:1.559411 300.006084:2.407465 300.910240:2.831174 300.936609:0.027041 301.000090:0.135599 301.042422:0.059984 301.989889:0.122523 302.104593:0.329258 302.996648:0.042361 303.034555:0.520201 304.185316:0.231515 304.906445:0.060397 304.924178:6.450974 304.963033:0.029893 305.050358:0.592963 305.087235:0.098312 305.923190:2.298303 306.919483:53.691011 306.993790:0.065691 307.362935:0.049975 307.922159:4.877852 307.949456:0.142134 308.881605:0.260242 308.920322:2.884481 308.957350:1.897896 309.005198:0.295045 309.081341:2.220781 309.918393:0.520326 309.942527:0.255096 310.897541:0.085014 310.916399:1.757617 311.902845:0.106109 312.838431:0.067875 313.020918:0.054054 313.906576:0.030492 314.124172:0.217373 314.912108:0.064743 314.997711:2.683431 316.120262:16.155133 316.905110:0.058476 316.926049:0.186571 317.012777:2.160718 317.123337:2.091214 317.841173:0.062150 317.949151:1.921870 318.012830:0.047306 318.123095:0.052636 318.828360:0.033230 318.920145:7.274392 318.951221:0.164756 319.835830:1.764585 319.857260:0.025469 319.924827:1.094795 320.918184:0.334294 320.935950:0.391483 321.045460:0.117825 321.816781:0.027786 322.823870:0.066919 322.914500:6.184007 322.934705:1.050624 323.097299:1.426008 323.917321:0.079859 323.934977:0.154224 324.325771:0.613840 324.930294:11.870020 325.932596:0.639427 326.891641:1.481392 326.930458:0.760195 326.999359:0.052519 327.930940:0.031829 328.833402:0.030159 328.927367:0.069743 329.177369:0.063605 329.673284:0.049406 330.137519:0.051875 335.851955:0.032292 335.905129:1.806475 335.942770:0.152531 336.838792:2.147665 336.908686:0.062585 336.930398:0.311194 337.846010:1.121099 337.938280:2.860239 338.943265:0.047976 339.919435:1.137773 341.915146:1.834820 343.033162:0.116802 349.921180:2.302905 350.924734:0.210853 350.946751:2.259976 351.948505:0.193504 353.840921:0.081677 354.847737:0.067063 355.931872:0.163940 358.844155:0.121513 359.006043:0.218932 360.135713:0.024515 360.839101:2.955603 361.043545:0.077455 361.839627:0.032990 368.425271:1.681428 369.429278:0.208181 369.836101:1.097777 373.220196:0.206728 374.853656:0.054901 378.848602:0.491485 379.099654:11.794739 380.103218:1.541238 383.042889:0.089876 383.131007:1.504775 383.312789:0.564661 385.291211:0.258931 387.846627:0.037225 388.984793:0.058235 389.180276:0.274012 389.250192:0.492796 391.357079:0.053843 393.026245:0.349934 393.209214:2.806658 395.064676:0.144388 397.110212:0.912092 399.307870:0.053836 400.165641:0.045093 411.766650:0.067412 413.074708:0.080378 +VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013241,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M+H,Thermo Q Exactive HF,45,50.251420:0.114624 50.466517:0.053005 50.692706:0.062900 50.819076:0.129965 50.892875:0.065255 51.100120:0.146780 51.486138:0.055353 51.940661:0.057656 51.972580:0.063359 52.316475:0.090012 52.479391:0.058165 52.773565:0.174795 52.999330:0.084713 53.039356:0.099649 53.098172:0.085686 53.250857:0.144194 53.251678:0.094469 53.510032:0.115162 53.652510:0.078843 54.264650:0.056151 54.417473:0.133009 54.435513:0.077402 54.756522:0.129502 54.821615:0.043188 55.001001:0.063215 55.018690:0.207517 55.054780:0.140875 55.067000:0.138238 55.645085:0.079092 55.935088:0.054124 56.205323:0.125359 56.265988:0.140651 56.343464:0.060905 56.457753:0.124833 56.670164:0.132848 56.965518:3.626596 57.034242:0.686202 57.070575:0.120599 57.163792:0.079706 57.281828:0.101806 57.314232:0.123226 57.385593:0.094596 57.540400:0.117196 57.771686:0.123476 58.065877:0.116352 58.244231:0.116555 58.782393:0.086074 59.296281:0.114284 59.557182:0.061147 59.599932:0.138066 59.709749:0.044635 60.081566:0.130157 60.113860:0.121514 60.241404:0.055094 60.402682:0.126454 60.802475:0.134454 61.011373:100.000000 61.029123:1.647216 61.607645:0.055816 61.749282:0.089393 61.791414:0.061648 62.014715:0.554057 62.019183:19.201617 62.020807:0.069431 62.293563:0.070162 62.895039:0.090700 63.007145:4.122447 63.027007:4.324439 63.370965:0.153399 63.490858:0.080354 63.950492:0.090787 63.998470:1.973495 64.062706:0.114283 64.760734:0.110526 64.800254:0.076886 64.904512:0.073878 64.910720:0.173933 65.043999:0.072507 65.733384:0.057901 65.750177:0.140221 65.798343:0.083211 65.827487:0.040603 66.107879:0.059692 66.304457:0.159821 67.020285:0.048485 67.063116:0.119674 67.280587:0.124802 67.564845:0.084216 67.720106:0.150445 68.369069:0.118643 68.481737:0.100092 68.822935:0.153236 69.034147:5.706894 69.056843:0.147238 69.817713:0.054374 70.464228:0.117151 70.958594:1.067087 71.068772:0.124590 72.937789:3.770298 73.029048:0.767351 73.597335:0.049395 73.621087:0.127693 74.341243:0.116828 75.639083:0.121072 76.043301:0.048819 76.716368:0.093723 77.192257:0.103399 77.925854:0.141167 77.957180:0.072950 78.250330:0.050641 78.287163:0.073921 78.428701:0.070183 78.450979:0.046799 79.021809:62.140513 79.054635:0.440086 79.088010:0.074460 80.025264:0.089944 80.652713:0.166578 81.017584:1.251165 81.034029:2.632392 81.070348:0.810853 81.787813:0.106405 82.693245:0.102302 83.049948:0.098193 83.490854:0.158374 84.897655:0.164283 85.028952:18.457467 86.032357:0.094699 87.044479:0.183297 87.266162:0.124941 87.395412:0.088741 87.688372:0.086173 88.557044:0.106374 88.968739:0.156111 89.060026:0.121861 89.327157:0.097945 89.343142:0.121410 89.940320:0.396327 90.146614:0.083063 90.496209:0.101810 90.511297:0.055041 90.948177:2.117422 91.054652:2.597438 91.774344:0.053697 91.960597:0.104985 91.991711:0.086268 92.617508:0.082349 92.696171:0.119878 93.070346:3.083162 93.106195:0.116385 93.210237:0.090651 93.234358:0.064911 94.927781:0.053690 95.086154:0.049524 96.400925:0.114499 96.943828:0.051679 96.953783:0.134173 97.028834:6.379514 98.975737:39.458022 99.044432:0.188712 99.492813:0.070343 99.979181:0.211237 100.029121:0.117323 100.189040:0.088159 100.410585:0.136726 101.108873:0.047665 102.968563:0.240559 103.054618:0.340819 103.221321:0.092901 103.748119:0.096374 104.030434:0.151082 104.930846:0.070105 105.070145:3.565826 105.378349:0.086615 106.231664:0.114103 107.950008:0.082335 108.958004:0.076794 109.028614:0.450989 109.064964:0.393155 109.098489:0.098612 109.283535:0.124490 110.975427:0.089422 111.364809:0.088004 111.525116:0.076716 111.756426:0.134696 113.550537:0.122345 113.937477:0.158242 114.326286:0.100934 114.405912:0.094957 114.410518:0.085660 114.479369:0.106639 114.626215:0.087628 115.979575:0.087056 116.239673:0.122481 116.669533:0.085662 116.938671:0.127653 116.986115:22.697294 117.057259:0.082696 117.465965:0.052800 117.908919:0.178787 117.989732:0.053933 118.268350:0.043680 118.947541:6.860243 119.049368:0.421975 120.035017:0.134056 120.430858:0.105359 120.632601:0.052884 120.791424:0.128840 120.934750:0.061249 120.940458:0.100693 121.064945:4.899711 121.991259:0.090847 122.941028:4.652384 124.453746:0.083827 124.936491:1.462942 125.396853:0.057199 125.502296:0.052429 125.998601:0.118403 127.039063:1.767892 128.441253:0.129468 128.494626:0.102893 128.803322:0.100533 128.963514:0.489704 129.285024:0.053623 129.851973:0.089005 129.993537:0.060054 130.028220:0.503342 131.049152:3.517016 131.579589:0.118176 132.123574:0.055474 132.663262:0.111125 132.958370:2.686666 133.065363:0.093222 134.266688:0.075656 134.956174:23.546338 134.978752:4.377017 134.996457:6.046018 135.201399:0.100221 135.927599:0.056161 135.956523:0.113474 136.421756:0.112013 136.957865:8.780620 136.974372:0.265205 137.928432:0.131296 138.951488:0.273766 139.075252:4.691915 139.351932:0.132113 139.402278:0.127794 140.197901:0.084217 141.873999:0.077285 142.687997:0.058281 143.033876:0.661559 144.958536:2.426529 146.020556:0.153710 146.974460:1.749092 147.043998:13.742987 147.514351:0.162220 147.974879:0.323736 148.633478:0.090282 148.955668:1.097094 148.971810:25.874376 148.989556:0.083241 149.059617:2.333298 149.953819:0.145818 149.971634:0.172750 150.005507:0.109454 150.180321:0.056417 150.495160:0.066892 150.951041:54.470015 150.968329:2.098977 150.971531:1.314781 151.124484:0.128903 151.282086:0.053762 151.943724:0.169777 151.950939:0.096116 151.970006:0.202071 152.282191:0.084016 152.951643:14.601452 152.966713:12.808162 152.989216:1.860471 153.007021:0.130325 153.214694:0.058652 153.938935:0.147388 153.959214:11.463710 154.859158:0.091833 154.946942:5.246863 154.968372:1.943015 154.985069:0.132055 155.954685:3.360452 156.279110:0.080610 156.429722:0.108148 157.033405:0.433451 157.483876:0.105583 157.608088:0.083548 157.836020:0.056321 158.738472:0.100863 158.973804:1.746377 158.996344:0.500497 159.010522:4.529618 159.447184:0.046524 160.286120:0.049129 160.952273:0.109853 161.557670:0.145456 162.768331:0.094558 162.951257:0.129146 162.969264:0.104217 163.033157:0.290389 163.764219:0.129592 164.915636:0.060406 164.951500:1.557023 164.967034:0.249709 164.999818:2.644287 165.015972:0.262662 165.141309:0.145742 165.242843:0.068571 165.314257:0.139353 165.938059:0.172345 166.575591:0.101809 166.904286:0.150184 166.947022:0.123873 166.982262:2.993491 167.070093:5.378152 167.796069:0.061788 168.377468:0.137432 168.961618:18.982010 168.982796:8.369494 169.961617:0.089887 170.405208:0.100844 170.963009:10.338488 170.978524:1.985752 172.957974:0.180031 173.009632:0.145332 175.057058:0.175454 175.103194:0.130717 176.967107:0.165365 176.989237:7.077463 177.054553:68.877341 177.063450:0.159976 177.634365:0.130854 177.937125:0.268023 178.057846:5.783252 178.946318:0.135481 178.978150:0.127038 180.888194:0.149004 180.962218:0.087359 180.994620:0.193741 182.962115:1.986394 182.976858:0.169689 183.010352:0.312472 183.949121:0.145238 184.957004:0.287152 184.979009:0.055846 184.990509:0.105325 185.400742:0.153306 185.663431:0.154255 185.801215:0.133918 185.948615:0.344705 186.878065:0.438188 187.885737:0.063950 188.915841:0.155247 188.966333:0.306991 188.974476:2.180789 190.965611:0.146236 191.880820:0.066590 192.961582:30.289764 192.994645:0.726158 193.043577:0.143337 193.963175:0.367026 194.961970:8.648059 194.971683:0.218239 194.999860:3.750388 195.065503:0.094204 195.948326:0.129332 196.957670:3.745570 196.989761:0.118199 198.072104:0.089211 198.954149:0.255231 198.968314:0.073117 198.991975:0.188806 202.799976:0.085689 202.981908:0.678229 204.053978:0.075865 204.888360:0.522877 204.961690:4.394968 205.501414:0.174235 205.917798:0.139011 206.195709:0.070851 206.926436:1.182051 206.977687:21.253941 207.032854:1.085607 207.977241:0.283002 208.975507:0.204835 208.989595:1.997111 209.892239:0.119440 209.963180:0.128801 210.057035:0.097825 210.961842:0.146366 210.972077:16.343422 211.005899:0.133914 211.028122:0.077083 211.975831:0.192808 212.282763:0.090306 212.389187:0.055193 212.933223:0.828575 212.972538:18.158905 213.277453:0.153395 214.968599:7.166012 215.293470:0.080234 215.379536:0.145488 215.392254:2.251294 215.399879:3.655116 215.413067:3.124507 215.415416:3.147896 215.418662:3.010502 215.434989:2.602451 216.979028:0.130279 217.001881:2.888405 217.047104:0.173125 218.961286:1.153822 218.974565:0.737463 219.017117:0.381479 219.154289:0.058623 219.959541:0.286873 220.903191:3.046792 220.956420:47.814348 220.989539:9.554988 221.902417:0.157256 221.959064:0.756522 222.852974:0.191729 222.898506:25.100151 222.920538:0.082320 222.952411:0.339907 223.005727:0.409010 223.027466:1.662702 223.900050:0.480287 223.928888:0.355348 224.899543:0.313728 224.936897:0.150198 224.985702:0.114060 225.043344:7.865795 225.438839:0.101864 225.886048:0.058377 226.894410:0.156551 227.000090:1.290236 227.900446:2.822459 227.920561:0.077322 228.218028:0.144437 228.889179:0.096797 228.928784:2.651277 229.895757:26.200395 230.897767:0.906740 230.926300:0.081433 230.966857:8.058500 230.978953:0.310058 231.377084:0.090877 231.895919:0.197070 231.991017:0.094497 232.883412:0.068046 232.960448:0.233111 232.974214:3.499120 233.891267:1.246621 233.977999:0.086880 234.220442:0.131094 234.899199:4.988266 234.989522:4.782926 235.011163:0.107216 235.886375:0.088134 236.958816:0.068226 236.984247:16.852673 237.027756:0.434021 237.212197:0.136132 237.922533:0.062235 237.986995:0.232882 238.893629:0.096812 238.913605:5.511334 238.967031:1.959169 238.984380:0.063589 239.000025:3.458068 239.355471:0.080338 239.900854:0.667055 239.913074:0.511702 240.909003:47.438507 240.999973:0.124007 241.038188:3.110231 241.910421:1.828453 242.083219:0.533058 242.909780:2.766448 243.054194:0.324123 243.907396:0.159468 244.883766:0.096686 244.904490:0.550698 245.046491:0.354141 245.911248:2.005793 246.898535:1.214158 246.909831:0.194037 246.939046:11.199666 247.893439:0.095026 247.906346:20.389142 247.928515:0.199296 248.878105:0.453973 248.908850:0.503676 248.936671:3.448765 248.977225:1.768203 249.906836:0.816780 249.939716:0.056064 250.893550:2.427771 250.933750:0.111475 250.954530:0.068141 251.023440:0.156857 251.903434:0.147203 252.100343:0.124918 252.958273:0.535602 253.971873:0.135292 253.985874:0.195486 254.924679:0.177903 254.953719:0.215952 254.994839:13.393381 255.999347:0.153397 256.887401:0.083416 256.994274:0.083762 257.010591:1.106507 258.898939:0.121552 259.011365:0.095568 259.047846:0.125037 259.943259:0.179760 260.058089:1.336900 261.028086:0.315534 261.042270:0.161795 261.884603:0.060930 261.906478:0.069213 261.922098:0.067645 262.765442:0.108173 262.913837:4.321672 263.901232:2.142341 263.913334:0.075015 264.908963:26.629100 265.911714:1.312395 265.939285:2.568045 265.989004:0.116873 266.909684:1.543902 266.947295:0.267078 266.996164:0.132323 268.885620:0.323581 268.905539:0.301907 268.943098:0.087590 268.992354:0.461652 269.891653:1.353242 270.900230:0.401605 272.935645:0.100886 274.915282:0.060861 274.966694:9.204374 275.901514:1.067717 276.909595:8.595309 276.963422:0.057914 277.006861:0.074793 277.909813:0.092855 277.953180:0.245714 278.900887:0.052243 278.924870:0.175974 279.896766:2.634129 279.916418:4.507939 280.814145:0.078556 280.924939:2.582267 281.665261:0.104727 281.896901:0.746186 281.911459:24.361452 281.963636:0.277271 282.332982:0.069644 282.902140:1.956672 282.919438:24.796624 282.951704:0.155006 283.398241:0.092659 283.892873:0.056071 283.922029:0.856983 283.950261:0.059709 284.309656:0.139398 284.329678:0.143351 284.919903:2.005435 285.814310:0.073768 285.918604:0.205168 286.620006:0.068640 286.896564:0.064149 286.915094:0.877209 288.909112:3.105897 289.915898:0.059083 290.946991:3.417913 292.813094:0.094923 292.976801:0.767546 294.903411:0.144219 294.993185:0.513896 295.895213:0.058380 295.927975:1.724008 296.988646:0.721873 297.907680:0.160546 298.109636:5.087630 299.003395:0.384469 299.635877:0.059804 304.186573:0.269577 304.923857:1.706173 305.924249:0.268051 306.724382:0.091192 306.919429:17.543265 307.921954:1.001618 308.919436:0.073847 308.938089:0.070810 308.958601:0.175137 311.875893:0.135279 311.893962:0.126956 312.838404:0.260124 313.635549:0.120988 316.120288:2.582491 318.920117:0.081451 319.836201:0.998106 324.930331:3.379768 325.930155:0.081782 327.824363:0.171289 328.832697:0.055829 336.443642:0.067006 336.839070:0.100968 336.869530:0.092734 337.846908:0.418250 339.712951:0.064947 343.732183:0.140030 344.828723:0.204724 346.004634:0.131535 348.068875:0.150756 349.791777:0.057735 350.946890:0.079225 360.837863:0.246806 368.424513:0.129934 369.836295:0.451643 372.715372:0.110420 374.959831:0.168709 375.079935:0.172650 379.098768:0.151299 386.775285:0.137795 388.564500:0.157868 394.005877:0.087028 402.288055:0.109723 402.556733:0.085284 414.508084:0.121635 414.592979:0.071932 +VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013242,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M+H,Thermo Q Exactive HF,65,50.000829:0.109223 50.601142:0.130240 51.014198:0.119514 51.038034:0.105837 51.106655:0.066195 51.149658:0.078955 51.684326:0.109512 51.940690:1.889917 52.548342:0.078290 52.900590:0.119623 53.039314:1.393799 53.680318:0.104954 53.930173:0.065105 53.957380:0.045669 54.170425:0.080315 54.189020:0.116357 54.351796:0.037353 54.367017:0.061925 54.370203:0.131473 54.385922:0.130168 54.625366:0.072627 54.793105:0.129944 54.938181:0.269529 55.013070:0.065299 55.018638:0.369695 55.055044:0.131750 55.121666:0.094132 55.304749:0.052424 55.449344:0.125158 55.935153:11.316777 56.035519:0.050176 56.166476:0.056486 56.206446:0.069945 56.942963:4.013304 56.965514:27.153819 57.034247:1.587284 57.070590:0.567010 57.074310:0.115811 57.265563:0.076071 57.824964:0.046898 57.935535:5.660930 58.065911:0.066037 58.074419:0.066947 58.100835:0.109281 58.276496:0.160693 58.935549:0.052589 58.961310:0.111326 59.236753:0.121251 59.557890:0.111765 59.840614:0.114902 59.930926:0.669305 60.354121:0.123702 60.581097:0.088274 60.586128:0.113162 60.958246:0.122328 61.011363:97.454954 61.029127:1.432841 61.365341:0.106437 61.459817:0.118534 61.812032:0.054481 61.820055:0.053471 61.902347:0.108930 61.924223:0.104122 61.926992:0.053146 62.014734:0.600076 62.019185:23.146305 62.120856:0.105222 62.450953:0.094143 62.699085:0.121003 62.965076:0.049293 63.007154:3.966202 63.026991:2.622313 63.083189:0.110831 63.527994:0.080804 63.860280:0.118107 63.998413:7.647203 64.000265:0.113713 64.120547:0.090831 64.435632:0.107899 64.560331:0.124432 64.754305:0.112808 65.194087:0.048300 65.418752:0.133532 66.280050:0.096516 66.353347:0.058185 66.550118:0.054053 67.054844:0.241674 67.897360:0.095928 67.961929:0.084429 68.049051:0.062437 68.287806:0.059416 68.442821:0.054978 68.509105:0.115730 68.648797:0.050208 68.943277:0.269109 68.997688:0.193692 69.034145:7.961517 69.070284:0.143681 69.371890:0.058784 69.509527:0.104507 69.546923:0.051383 69.634163:0.074497 69.756659:0.091562 69.961694:0.073737 70.181188:0.123375 70.942506:0.191378 70.958526:18.271255 71.049685:0.089491 71.069029:0.052200 71.266534:0.093633 71.498762:0.122512 71.929958:1.434209 71.952474:0.820018 72.112934:0.067923 72.312851:0.086536 72.360502:0.099728 72.762397:0.076384 72.937765:26.472649 73.028993:0.229838 73.193890:0.091186 73.945612:0.120584 74.537994:0.130460 74.953562:0.209497 75.096677:0.148009 75.843212:0.066696 75.945978:2.093694 76.113145:0.073322 76.990275:0.057387 77.021589:0.067115 77.398560:0.075699 77.710407:0.114306 78.490944:0.050810 79.021802:45.165849 79.054801:4.247993 79.135327:0.057754 80.104687:0.075354 80.197771:0.077508 80.200679:0.088433 80.656548:0.073607 81.017606:0.530448 81.034058:3.916683 81.070395:1.816761 81.121824:0.070615 81.701353:0.109964 81.991083:0.122986 82.029740:0.065306 82.704898:0.103839 82.867859:0.102221 82.997735:0.093444 83.048779:0.048549 83.385476:0.095506 84.844696:0.052824 84.889649:0.063701 84.894135:0.125310 84.938320:0.130622 84.960205:0.067411 85.028917:10.777746 85.339504:0.099069 85.792838:0.123825 85.850329:0.056925 86.031899:0.120062 86.070094:0.046444 87.360317:0.115949 87.906935:0.659259 87.996039:0.083336 88.968876:3.914152 89.399325:0.105929 89.822513:0.140861 89.940336:1.763029 89.964102:1.140746 89.996970:0.105141 90.389744:0.083598 90.465619:0.057594 90.948179:16.048044 91.054725:25.962614 91.136837:0.055071 92.058023:0.312178 93.070298:9.849139 93.305779:0.058508 93.785275:0.079241 93.903386:0.120494 93.956414:0.475662 93.973244:0.056752 94.012860:0.057720 94.296714:0.134954 95.000655:0.054211 95.049579:4.242276 95.086030:0.058775 95.749762:0.109509 95.951859:0.119259 96.312170:0.098173 97.028807:4.921348 97.322843:0.060697 97.773940:0.123222 97.869013:0.042289 98.125986:0.132360 98.463671:0.062949 98.511992:0.076611 98.975727:44.830187 99.251618:0.085423 99.979075:0.238492 100.742726:0.065606 100.746435:0.057532 101.157534:0.107892 101.466519:0.071262 101.556381:0.082118 102.706938:0.093305 102.914737:0.092544 102.930340:0.088717 102.948176:0.830533 102.968427:0.353206 103.054543:5.104329 103.518867:0.148190 103.924237:1.895405 104.910114:0.054457 104.930635:0.383187 104.963829:0.177301 105.070222:2.246595 105.380330:0.061865 105.917218:1.242274 105.951744:0.057165 106.166408:0.130528 107.334816:0.110263 107.950742:0.124347 108.241492:0.091409 108.863913:0.106821 108.958390:0.326627 109.028438:0.170423 109.065090:0.216491 109.384664:0.127144 109.710489:0.109349 110.588197:0.114275 110.808510:0.110916 112.120922:0.143954 112.270067:0.054380 112.453445:0.101355 112.477798:0.119323 112.490153:0.059159 112.570714:0.073880 112.828867:0.075332 114.058572:0.060557 115.171885:0.053900 115.227587:0.117242 115.380315:0.054366 115.756698:0.120633 116.963513:1.130043 116.986156:28.446044 117.917240:0.255650 117.989235:0.131944 118.281428:0.074383 118.925057:0.494063 118.943224:0.083886 118.947583:7.247334 119.049386:1.954247 120.022378:0.130380 120.467008:0.038952 120.900400:0.132932 120.924870:0.078197 120.940654:9.534473 120.978980:0.056663 121.028422:0.089252 121.064920:4.488423 121.911850:0.042920 122.941051:10.599430 124.936454:3.554229 125.950969:0.153362 126.712873:0.051414 126.970195:0.234349 127.491737:0.062298 128.963590:3.249679 128.985374:0.061446 129.367656:0.106473 130.028149:2.953583 130.928839:0.102741 130.963123:0.053398 130.978821:0.448801 131.049083:1.812020 131.832180:0.142086 131.961441:0.338849 131.974067:0.084764 132.958292:11.575993 133.793842:0.058690 133.903444:0.110478 133.948295:0.699123 133.959305:0.848225 134.482612:0.056905 134.919779:0.955656 134.942270:0.096236 134.956117:32.520346 134.978790:2.256017 134.996512:7.440655 135.927481:1.720581 135.966319:0.560807 136.919965:0.179165 136.952488:0.365260 136.958000:11.249590 137.789900:0.134930 137.928015:4.478926 138.951109:3.222094 138.984058:1.074471 139.075303:0.275896 139.923490:1.051962 140.475226:0.064348 140.963340:0.219254 142.942623:5.441421 142.979122:0.375652 144.958494:6.904707 144.980511:1.385847 145.959351:0.094250 145.990134:0.053912 146.374450:0.117880 146.956769:0.305000 146.974391:8.778177 147.043996:22.986328 147.974410:0.167759 148.047271:0.515629 148.138853:0.112594 148.955761:1.434583 148.971763:28.897216 148.989101:0.236665 149.465066:0.082165 149.971784:0.499822 150.951048:45.407609 150.968692:13.391837 151.006787:0.099705 151.958729:0.535843 151.970413:0.148682 152.337613:0.061120 152.465207:0.109434 152.923896:0.098073 152.951903:11.994992 152.966636:18.165923 152.989226:1.046406 153.006839:0.187435 153.709766:0.110938 153.938406:0.775709 153.959254:38.180042 153.965771:0.386556 154.946851:2.534476 154.963318:0.641908 154.968570:3.756281 155.954662:17.601617 156.452656:0.139014 157.006662:0.128933 157.951711:0.491151 158.973831:2.140667 160.953060:6.923792 160.989038:0.072670 162.057862:0.045444 162.968917:0.317979 162.991639:0.082131 163.977020:0.085764 164.915801:0.150491 164.966973:0.161445 164.999377:0.189940 165.930462:0.046086 165.938116:0.257321 165.995519:0.117422 166.582364:0.170664 166.892704:0.089191 166.945806:0.096359 166.982229:4.602029 167.070210:0.435798 167.721122:0.074464 167.954532:0.084678 168.961683:14.773138 168.982410:0.273740 168.994801:0.129943 169.017512:0.076404 170.033349:0.083716 170.912751:0.072372 170.963215:17.882053 170.970791:0.069531 170.979720:0.079125 171.578186:0.062963 172.006058:0.161133 172.957943:0.424989 174.638879:0.056801 175.253510:0.142134 177.054569:19.574662 177.938125:0.298866 178.057856:0.701452 178.237670:0.114280 178.892805:0.472029 178.964051:0.214706 178.978837:0.575303 180.888000:11.706641 180.994713:0.559034 181.918382:0.055050 181.988071:0.053164 182.888408:0.069058 184.955337:0.101002 185.938869:0.074427 185.948989:4.643313 186.878234:0.318366 186.935625:2.339364 186.968221:0.175588 187.246888:0.042057 187.944298:0.329923 188.000374:0.084509 188.915720:0.925805 188.974194:7.658812 190.948382:0.079413 191.880459:0.255350 192.038030:0.132851 192.888219:0.071740 192.961674:3.486931 192.994968:0.275632 194.973692:0.391477 195.032332:0.593123 195.948543:0.873446 196.883438:0.184122 197.890880:0.499315 198.898677:1.277068 202.667856:0.058018 202.874812:0.158669 203.680309:0.158238 204.888345:1.627307 204.928720:0.122882 204.962613:0.120018 205.917981:0.057160 205.933858:0.118653 206.867806:0.149223 206.926228:3.897378 206.977612:10.159397 207.645475:0.140998 207.802226:0.083057 207.875657:0.590278 208.883535:0.882489 208.894069:0.043839 208.959227:0.216965 208.989530:1.903687 209.891546:1.271323 209.992251:0.154914 210.947852:0.083731 210.971910:0.803166 211.027392:0.200282 211.364905:0.046779 212.214762:0.128295 213.886189:0.216145 214.893582:0.933488 214.963303:0.358671 215.901294:0.274379 216.978956:0.248741 217.001888:3.217893 218.973711:12.570866 219.976500:0.228024 220.764153:0.078871 220.903241:7.972426 220.956453:5.870653 220.976829:0.271348 220.989383:1.648737 221.009471:0.279667 221.026399:0.896373 221.038049:0.509300 221.058840:0.289707 221.069331:0.271136 221.078021:0.196379 221.901589:1.725938 222.549112:0.150520 222.898519:53.563850 223.027371:1.674403 223.900002:2.309429 223.928806:0.329009 224.878595:0.345540 224.898852:1.193225 224.936914:0.614014 225.042148:0.094972 225.885915:0.930739 226.322438:0.044668 226.894365:0.157476 226.965078:0.119300 227.000342:0.606946 227.870300:0.110658 227.900366:0.807006 229.196322:0.126472 229.895787:11.076472 230.063933:0.098693 230.897398:0.069219 231.915746:2.416721 232.904710:0.095686 232.962408:0.146303 232.974149:4.661564 233.891210:0.245645 233.934881:0.092387 234.899053:7.638156 234.989484:0.567770 235.989328:0.142438 236.916434:0.317791 236.984223:22.102715 237.884803:0.069387 237.921890:0.761155 237.987421:0.411389 238.694239:0.134497 238.892831:0.150951 238.913689:16.659522 238.966772:0.088552 239.000017:0.768746 239.022632:0.340200 239.886333:0.248475 239.900424:0.598950 239.912518:2.291025 240.908974:100.000000 241.038319:0.123628 241.910783:5.179867 241.938654:0.054628 242.909670:4.925306 243.300917:0.133072 243.770666:0.114165 243.907766:0.338088 244.071120:0.053236 244.881811:0.113009 244.904986:1.137743 245.911556:0.390865 246.909908:0.060507 246.938634:0.122965 247.906321:9.216106 248.878380:1.056675 248.902244:0.062701 248.936916:0.117266 249.906627:0.090472 250.893649:0.744654 252.958260:0.065406 253.917910:0.242637 253.970368:0.086473 254.924380:0.726937 254.994921:7.863977 255.703151:0.068409 255.895898:0.564922 256.528156:0.060268 257.895283:0.070291 264.909015:1.965244 266.926540:0.075683 267.418224:0.104933 272.972282:0.073013 273.134577:0.151421 274.876190:0.141325 276.841226:0.076816 277.232881:0.147911 279.896249:0.596644 279.915764:0.069064 280.815108:0.062199 280.959145:0.067492 281.895882:0.061117 281.911731:2.194008 282.919484:1.910117 283.883492:0.078178 284.808681:0.146360 285.816075:0.148261 285.835927:0.070783 287.830870:0.143791 293.340118:0.131315 297.814529:0.069692 302.817372:0.445853 306.579868:0.109660 306.918554:0.061366 311.870315:0.122670 312.838825:0.765648 314.419336:0.098217 315.094078:0.076827 327.826320:0.262010 328.761883:0.086318 337.360405:0.106897 340.790126:0.124997 342.611919:0.099650 343.078570:0.079787 344.241763:0.098981 344.828700:0.552407 344.883495:0.052786 350.910133:0.137640 359.548679:0.141343 361.009325:0.126451 365.844098:0.128678 367.524916:0.058851 371.748361:0.098679 373.350297:0.080191 373.574831:0.081790 383.128216:0.113712 385.230615:0.111863 385.734308:0.122025 386.150000:0.108676 396.975087:0.048730 402.024123:0.089499 405.390903:0.120666 411.996139:0.113423 +VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013243,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M+Na,Thermo Q Exactive HF,35,50.272464:0.024599 50.554612:0.012395 51.179238:0.013650 51.361085:0.016118 51.526091:0.014790 52.234498:0.017500 52.326354:0.011056 52.352836:0.014223 52.865442:0.012135 52.940449:0.014131 53.039358:0.445278 53.204914:0.014317 53.283513:0.018408 54.035935:0.015543 55.018590:1.063832 55.054952:0.157388 55.082753:0.016593 55.585338:0.016365 55.935185:0.776130 56.114615:0.018291 56.415939:0.015628 56.943008:0.199586 56.965572:1.402762 57.034242:1.799363 57.044488:0.018552 57.070607:2.171354 57.298797:0.014028 57.443477:0.016374 57.655891:0.015381 58.065859:0.764653 58.094071:0.011886 58.127506:0.016265 58.581235:0.016887 58.704460:0.015869 58.955382:0.016460 59.049877:1.562624 59.061110:1.404370 59.338876:0.017313 59.644438:0.015586 59.856456:0.015984 60.045138:0.447652 60.843952:0.014227 61.011387:25.365750 61.029139:3.180950 61.081410:0.018782 61.397519:0.015016 61.562982:0.019385 62.014655:0.080955 62.019196:24.029030 63.007153:1.125051 63.018692:0.014239 63.022525:0.188850 63.027032:0.113969 63.230548:0.010278 63.998444:1.184188 64.014982:0.917389 64.564797:0.015287 64.899134:0.014867 65.295118:0.015772 65.690068:0.018176 66.413312:0.017494 66.467028:0.012634 66.705391:0.015931 66.767368:0.016458 67.054907:0.455033 67.323241:0.014357 68.228701:0.016159 68.390576:0.016014 69.034163:6.098844 69.070534:0.342174 69.316606:0.017391 69.777846:0.013313 69.856399:0.016830 69.951297:0.018553 70.037479:0.071417 70.065823:0.109970 70.632915:0.016566 70.942529:0.014891 70.958564:0.617257 70.969004:0.015697 71.049803:1.254802 71.086164:1.146899 71.654683:0.013797 71.929978:0.090123 72.081455:0.017657 72.937761:2.751083 73.029073:2.817310 73.065306:0.042139 73.277634:0.015472 73.734224:0.017163 73.854906:0.016193 74.060871:0.015096 74.566847:0.014141 74.656599:0.016145 74.953436:0.030655 75.169129:0.015910 75.219032:0.018725 75.723504:0.018679 76.144477:0.017556 76.398729:0.019326 76.699002:0.016196 76.863936:0.013859 77.067121:0.015621 77.958199:0.016634 78.013843:0.012614 78.203466:0.018946 78.775430:0.015417 78.788371:0.014850 79.021808:35.517709 79.054850:0.986596 79.284464:0.018016 79.654168:0.016890 79.910429:0.017069 80.021146:0.064135 80.025160:0.449526 80.309300:0.016986 80.650127:0.015013 80.820202:0.016344 81.017562:1.944998 81.034070:3.387671 81.070435:1.396633 81.864336:0.014486 82.037250:0.018557 82.468625:0.015519 83.013361:0.053122 83.049652:0.015378 83.086037:0.391633 84.081430:0.030865 84.960220:0.399461 85.028981:22.348448 85.040149:0.712386 85.101708:0.499321 86.012565:0.015540 86.032267:0.824510 86.097032:0.047688 86.748456:0.015558 86.830167:0.016091 87.044585:3.536394 87.408070:0.010408 87.647628:0.018751 88.076205:0.048005 88.968939:0.159255 89.060228:6.128702 89.185137:0.017281 89.866341:0.013875 89.940333:0.352677 89.950683:0.017307 89.964072:0.020045 90.063574:0.073480 90.661123:0.014042 90.948189:1.996063 90.977348:0.018537 91.039459:1.667072 91.054747:3.578801 91.215181:0.014705 91.457316:0.018147 92.058082:0.027253 92.270357:0.018286 93.070343:2.798995 93.422063:0.012991 93.795596:0.019214 94.249303:0.017777 94.341158:0.016120 95.049585:0.858260 95.085931:1.206278 95.205125:0.012081 96.018686:0.017040 97.025569:0.199468 97.028877:8.875934 97.065217:0.338190 97.101610:0.124035 97.892840:0.018456 98.032234:0.209973 98.096990:0.015122 98.975764:3.525778 99.044443:1.996209 99.055512:0.014330 100.076218:0.033129 101.003531:0.585678 101.060082:0.296755 102.091803:0.016161 102.500990:0.019558 102.753272:0.015813 102.948220:0.123887 103.039310:0.845026 103.054621:0.764672 103.075666:0.015174 104.016773:0.049416 104.525242:0.017028 105.033765:0.034728 105.070237:5.631376 105.864521:0.015929 106.073548:0.187146 107.049480:0.656787 107.085821:0.579335 107.456326:0.022583 107.582946:0.015005 107.950830:0.019952 108.902446:0.017586 108.925546:0.016774 108.958530:0.048449 109.014537:0.016233 109.028732:2.542908 109.065100:1.334135 109.101408:0.387323 109.592088:0.017922 110.032191:0.018024 110.275858:0.014486 110.296861:0.020766 110.954076:0.019349 110.975631:0.183901 111.044343:0.020138 111.080670:0.131016 111.481524:0.016273 111.814075:0.013449 112.653663:0.019849 114.091542:0.018506 114.342643:0.015883 114.948440:0.097871 115.002883:0.217494 115.039176:0.540153 115.054434:0.173753 116.165109:0.016388 116.170968:0.015310 116.963638:0.576539 116.986139:2.101294 117.018677:0.018179 117.070358:0.018780 117.091243:0.011440 118.925770:0.016241 118.942809:0.100818 118.947538:0.172256 119.049318:0.683266 119.085731:2.698494 119.196496:0.018571 119.411676:0.019343 119.786027:0.016031 120.088875:0.022526 120.752755:0.018959 120.835094:0.018901 120.940700:0.186611 121.064967:4.932328 121.101467:0.055335 122.021625:0.018372 122.068167:0.082305 123.044380:0.018457 123.080555:0.521811 123.116907:0.257873 123.249941:0.018552 123.538363:0.018741 123.979343:0.021499 124.575830:0.014862 125.059821:1.795777 125.078571:0.014992 125.671682:0.017187 126.949001:0.017454 126.984137:0.120659 127.039141:6.068284 127.992408:0.016144 128.042592:0.086884 128.254956:0.019489 128.963566:1.046305 128.986059:0.284969 129.184724:0.014874 129.970985:0.045298 130.028194:0.087494 130.979153:0.299781 131.049195:4.590644 131.070318:0.086323 131.950250:0.018735 132.052550:0.087035 132.958494:0.753425 133.049542:0.164236 133.064830:3.927742 133.085997:2.065169 133.101382:0.035780 133.948703:0.187453 133.959255:0.453523 133.965632:0.015572 134.068155:0.076824 134.089570:0.015839 134.629920:0.019506 134.656113:0.014149 134.956186:7.393931 134.978782:3.170589 134.996483:0.559082 135.043769:0.016825 135.080675:0.130351 135.116899:0.041150 135.275585:0.019979 135.885978:0.019459 135.927970:0.075235 136.120153:0.011262 136.808229:0.016274 136.952347:0.224675 136.957920:0.165656 136.974338:1.916145 137.011604:0.230911 137.059692:0.887830 137.095855:0.015368 138.950886:0.044147 138.969064:0.025711 138.984061:0.635959 139.039346:0.029875 139.075355:7.949494 139.201558:0.018744 140.078711:0.361937 140.143245:0.180341 140.963632:0.032398 141.000631:0.015057 141.847263:0.016725 141.971175:0.014899 142.028170:0.020800 142.122736:0.013007 142.158929:0.033005 142.979088:0.400417 143.001328:0.257693 143.028290:0.028004 143.033867:4.715619 144.036987:0.081512 144.890175:0.016164 144.958367:1.233091 144.980374:0.077577 144.994576:0.038863 145.049529:3.799884 145.064807:0.157407 146.053495:0.015250 146.059663:0.041719 146.918627:0.021442 146.956619:0.031318 146.974325:0.924820 146.996413:0.085422 147.044066:5.670549 147.814728:0.019277 147.975173:0.033231 148.028215:0.018340 148.047321:0.236504 148.955766:2.759010 148.971821:5.049647 148.989502:0.200156 149.021076:0.583387 149.059755:7.106770 149.095926:0.021322 149.954205:0.896509 150.062991:0.331582 150.415638:0.013698 150.951066:43.945889 150.968317:0.054113 150.983961:0.531645 151.005766:0.018529 151.038878:0.159083 151.075289:0.206855 151.951241:0.708243 151.969875:0.104502 151.976673:0.126877 152.946214:2.398589 152.952157:1.519054 152.958784:0.018337 152.966784:4.470582 152.989301:2.422310 152.999714:0.194786 153.055332:0.021733 153.107521:0.018722 153.949368:0.165732 153.959312:0.446157 153.992032:0.021921 154.027768:0.020716 154.122717:0.354599 154.680155:0.016914 154.946962:1.147205 154.968692:0.082476 154.978882:0.363333 154.984901:2.512146 155.000735:0.020564 155.015370:0.011413 155.022305:0.035248 155.035886:0.013160 155.748330:0.020265 155.954671:0.190475 155.987387:0.056345 156.138208:0.036862 156.146101:0.017563 156.958154:0.052100 156.980343:0.033008 156.994945:0.190429 157.033325:0.243611 157.049424:0.227782 157.470363:0.019600 157.966457:0.311838 157.990296:0.018881 158.010827:0.132057 158.198393:0.015737 158.953624:0.083585 158.973931:2.241463 158.996314:1.802477 159.010671:0.210259 159.043936:0.643285 159.080703:0.023179 159.436619:0.017580 159.512384:0.017127 159.982622:0.013226 160.029479:0.012384 160.426551:0.016177 160.952783:0.016705 160.989947:0.330508 161.011963:0.277981 161.802900:0.020523 161.944175:0.011510 161.960647:0.017737 162.951365:1.851824 162.968922:0.132759 162.983634:0.030131 163.004520:0.213071 163.033120:0.121068 163.075381:0.095421 163.958814:0.107600 163.969323:0.022735 163.976710:0.016658 164.059358:0.017162 164.070603:0.122068 164.239918:0.018373 164.390768:0.016952 164.966920:1.831603 164.999791:5.810640 165.007781:0.061616 165.015835:8.307767 165.054660:0.080140 165.090364:0.014120 165.432005:0.011415 165.938043:0.045921 165.970623:0.073743 166.002742:0.069302 166.019307:0.293026 166.039191:0.019370 166.086134:0.057159 166.966498:1.191839 166.979118:1.378971 166.999587:0.089195 167.005149:0.092806 167.070231:13.530642 167.201046:0.014401 167.953968:0.070833 167.964272:0.096770 168.073632:1.231974 168.414640:0.017849 168.961684:18.868209 168.983010:0.075621 168.994804:0.481962 169.016097:0.568910 169.046842:0.015867 169.962045:0.168897 170.956722:2.859950 170.973873:0.744285 170.996003:0.190050 171.011071:0.141403 171.031086:0.053731 171.148859:0.022570 171.959665:0.249849 172.005731:0.095881 172.038625:0.499545 172.957770:0.047533 172.989201:0.174994 172.995780:0.144275 173.011089:0.164499 174.006061:0.160066 174.968766:0.255936 174.990115:0.231913 175.005095:0.019058 175.976960:0.290067 176.021305:0.031613 176.071017:0.050014 176.967162:1.602160 176.989233:2.088976 176.998793:0.139105 177.006981:0.886193 177.054582:100.000000 177.937299:0.021950 177.992283:0.016934 178.057890:11.282867 178.946118:1.362555 178.967024:0.014352 178.979267:0.820550 179.000627:0.163335 179.014683:0.016307 179.022453:0.251551 179.038244:0.060334 179.059988:0.577041 179.070346:0.044615 179.954236:0.941988 179.963376:0.207160 179.977677:0.012644 180.042294:0.023842 180.101872:0.014537 180.943520:0.084054 180.961755:1.201580 180.981566:0.526381 180.994595:2.123791 181.016194:0.013464 181.051951:0.043914 181.085839:0.520936 181.979098:0.425829 182.060259:0.023691 182.960326:0.018317 182.977346:2.453061 182.995977:0.034471 183.010258:2.046372 183.031131:0.409134 183.047650:0.014400 183.532734:0.020248 183.548144:0.020385 183.967123:0.016126 183.981280:0.018557 184.038822:0.619329 184.134392:0.018451 184.980724:0.014267 184.989559:0.786286 185.011292:0.021829 185.025957:0.016498 185.042081:1.837182 185.961424:2.661383 186.021574:0.021843 186.043767:0.304649 186.878465:0.450038 186.927753:0.166418 186.969069:0.584801 187.005361:0.043467 187.027071:0.099822 187.051627:0.187233 187.060359:0.061775 187.886418:0.041649 187.976707:0.033930 188.000498:0.016442 188.021917:0.041508 188.070477:0.056590 188.915798:0.070464 188.967125:2.680698 188.984510:0.202984 189.006165:0.708026 189.022119:0.422724 189.037542:0.074130 189.052279:0.591603 189.967245:0.018096 190.739001:0.018950 190.966243:2.120711 190.978649:0.093849 191.000550:0.459990 191.953898:1.156369 191.963610:0.237413 192.035294:0.018451 192.961649:36.128429 192.994504:3.659274 193.016704:0.151888 193.043734:2.869336 193.545835:0.259365 193.963805:1.562465 194.013666:0.027590 194.029903:2.276215 194.115352:0.341654 194.531487:0.176964 194.957576:0.997636 194.975655:0.604084 194.999885:2.219451 195.010247:1.090310 195.032504:0.125501 195.049198:2.704243 195.065180:4.592566 195.365426:0.020131 195.550358:0.273615 195.948861:0.017497 195.959673:0.235280 196.003479:0.014305 196.041853:0.016555 196.068474:0.217326 196.956643:1.101009 196.989579:1.188612 197.011905:1.146839 197.026600:0.034107 197.048201:0.156825 197.117770:0.014991 197.964710:0.026043 197.974214:1.770663 198.035538:0.074332 198.878870:0.088072 198.954616:0.099804 198.968844:0.988159 198.978317:0.020417 198.991446:2.507244 199.005268:1.053858 199.027176:0.103785 199.036717:0.690192 200.040713:0.375514 200.985259:0.505729 201.006820:0.451893 201.021058:0.082957 201.041987:0.019723 202.049105:0.084095 202.967465:0.542770 202.980367:0.902964 202.999736:0.236691 203.021610:0.092714 203.035594:0.030925 203.052644:1.106896 203.138645:0.017495 203.881095:0.022717 203.997235:0.014518 204.054421:0.292303 204.888923:0.073176 204.961984:17.169901 204.983360:1.148118 204.994395:4.276037 205.017190:1.057592 205.962539:1.852663 205.987716:1.462806 205.998012:0.096950 206.926183:0.515619 206.959512:0.604405 206.977716:22.855073 207.010629:0.016961 207.032645:3.939713 207.051191:0.145904 207.977481:1.671204 207.986300:2.336572 208.036252:0.112619 208.047447:0.018674 208.131056:0.013093 208.975872:2.106996 208.989645:4.004273 209.009891:0.129942 209.024177:0.014206 209.046904:0.349955 209.065471:0.215948 209.080900:0.885425 209.964231:0.357759 209.974562:0.086350 209.992282:0.061032 210.184994:0.160986 210.954535:0.447153 210.972129:19.327923 210.988957:0.027137 210.995461:0.016349 211.005042:4.455014 211.016020:0.019699 211.027716:0.721729 211.974688:0.830690 211.987163:0.023384 212.007585:0.065203 212.933588:0.153349 212.971255:1.048481 212.983721:0.097905 212.992872:0.808981 213.004192:0.096234 213.020605:0.157158 213.042393:0.149105 213.075317:0.043659 213.924692:0.019251 213.970196:0.141614 214.051896:0.021087 214.968384:0.230212 214.988240:0.763860 215.000070:0.302621 215.022679:0.294829 215.036575:0.095568 215.070181:0.203596 215.078060:0.280014 215.092106:0.584426 215.103280:0.517289 215.114189:0.235937 215.120005:0.273227 215.984463:0.129714 216.046507:0.058797 216.961888:0.017985 216.979429:2.048082 217.001931:11.555086 217.036790:0.177514 217.047026:7.986631 217.670848:0.018002 218.005212:0.377115 218.050675:0.739726 218.961362:1.109329 218.975687:2.056081 218.994346:1.307653 219.017870:2.688449 219.028516:0.013259 219.174036:0.020344 219.984624:0.397569 219.994742:0.042810 220.903611:0.065378 220.956500:1.135014 220.989502:22.586139 221.009993:0.076161 221.902021:0.022482 221.992579:2.379088 222.006426:0.033092 222.898613:1.841948 222.920577:0.088413 222.953740:0.015332 222.970912:1.578440 222.992719:0.476083 223.005198:4.399207 223.027450:3.479080 223.978635:0.038315 223.988576:0.303381 224.008272:0.203764 224.030942:0.051315 224.073338:0.038141 224.936762:0.080163 224.972741:0.126944 224.985269:1.236191 225.004562:0.737563 225.022886:0.324938 225.043367:11.621984 225.886099:0.078811 225.991206:0.036271 226.003911:0.023652 226.046874:0.863934 226.896659:0.081175 226.932214:0.020035 226.969577:0.022396 226.982516:0.146778 227.000138:3.682339 227.018793:1.742825 227.036808:0.124801 227.059755:0.019412 227.900553:0.549432 227.932004:0.073317 227.969535:0.019401 228.002241:0.065323 228.889093:0.998130 228.916018:0.021178 228.928581:3.454187 228.964680:0.469319 228.999477:0.325012 229.015852:0.900011 229.037264:0.212741 229.051806:0.082480 229.895927:5.716274 229.998541:0.119400 230.898062:0.112596 230.926436:1.191993 230.960622:0.285581 230.997024:0.038535 231.016403:0.147517 231.896816:0.084904 231.915948:0.016663 232.049388:0.018175 232.883185:0.673902 232.894560:0.183884 232.944249:0.100852 232.961972:0.038127 232.974349:0.101670 232.992638:0.348335 233.012154:0.646899 233.891536:1.224406 234.899410:2.911463 234.921054:0.055199 234.940724:0.058679 234.959602:0.676636 234.971899:1.065685 234.989927:9.522596 235.012280:3.129205 235.025812:0.047775 235.044273:0.063782 235.057603:0.192532 235.899937:0.020528 235.989921:0.443528 236.014761:0.017244 236.919201:0.543175 236.984264:15.824647 237.005711:0.596735 237.028424:2.618027 237.041375:0.118258 237.920907:0.031977 237.941390:0.020260 237.987689:1.500286 238.913803:0.255106 238.967930:1.907501 238.982744:1.669906 238.999848:9.078406 239.022413:1.055407 239.059227:0.087411 239.901194:0.999445 239.913143:0.020684 239.957247:0.132495 239.970416:0.032275 239.983043:0.057320 240.003446:0.669065 240.896454:0.019773 240.909107:3.452985 240.964654:0.136533 240.978701:0.664677 241.001052:5.230428 241.015636:1.258292 241.038156:6.765518 241.897362:0.063914 241.969306:0.065223 242.002558:0.139710 242.019074:0.023807 242.043378:0.448546 242.083554:1.009134 242.909382:0.459028 242.944307:0.086862 242.978909:0.082894 242.995854:1.368676 243.014473:0.667460 243.031901:0.547676 243.053874:2.802621 243.066907:0.077155 243.996905:0.013123 244.062484:0.229369 244.085546:1.463530 244.883891:1.158314 244.904825:0.174977 244.922699:0.014304 244.943892:0.241679 244.981928:1.405043 244.993870:0.555924 245.010453:0.151292 245.029881:1.262702 245.046949:4.066346 245.069277:0.308473 245.100296:0.039929 245.891142:0.325073 245.911417:0.342528 245.942330:1.822139 246.010573:0.054013 246.049558:0.115249 246.883685:0.018908 246.898416:1.636877 246.939104:10.199743 246.959973:0.022667 246.971823:0.410202 246.989413:0.796939 247.005349:0.191400 247.026871:0.182227 247.047424:0.188628 247.906455:4.591964 247.928437:0.220268 247.939540:0.358771 247.978280:0.024361 248.878216:0.375031 248.898819:0.135162 248.918035:0.017304 248.937283:7.091308 248.984346:15.747955 249.006203:0.027832 249.027188:0.034424 249.042908:0.870139 249.868315:0.097475 249.884816:0.045480 249.907020:0.258044 249.937973:0.663034 249.987473:1.879352 250.893339:3.983098 250.934333:1.448793 250.983664:0.235441 250.999534:1.016263 251.022480:6.109391 251.036532:0.090306 251.058565:0.016881 251.078983:0.019341 251.894858:0.079513 251.934843:0.028437 251.972087:0.454656 252.026134:0.340135 252.104938:0.017818 252.892161:0.909766 252.911897:0.072937 252.930813:0.120229 252.981437:0.366259 252.998884:3.256893 253.015306:0.327441 253.038085:0.272687 253.053825:0.038289 253.970866:1.042077 253.986580:1.323084 253.999250:0.583157 254.045747:0.277326 254.901608:0.182300 254.929282:0.386829 254.953614:0.021519 254.977872:1.296809 254.994830:13.497888 255.013558:1.226325 255.053389:0.019980 255.069300:0.072803 255.083548:4.017977 255.231889:0.413886 255.966188:0.103515 255.983591:0.013460 255.998245:1.567892 256.013542:0.021877 256.086757:0.116916 256.885056:0.018497 256.902888:0.141717 256.920594:0.018588 256.962096:0.084834 256.976280:0.044926 256.994243:2.102484 257.011606:3.592981 257.031413:0.151342 257.046677:0.015594 257.891533:0.080564 257.931510:0.070209 257.977672:0.041292 257.993613:0.695897 258.014209:0.059980 258.101013:0.018145 258.898754:3.831894 258.972736:0.057912 258.994488:2.992904 259.012149:4.090415 259.048333:1.895081 259.061957:0.256141 259.898908:0.077099 259.997898:0.122678 260.015222:0.117923 260.058056:2.738991 260.899764:0.043190 260.954630:0.560282 260.988184:0.069754 261.027336:2.564749 261.042013:2.064842 261.060326:0.371409 261.884790:0.045710 261.906002:0.407315 261.944437:0.088593 262.029691:0.282819 262.058425:0.745344 262.095805:0.170733 262.878459:0.302925 262.894458:1.783712 262.913822:2.867040 262.952593:0.683591 263.000339:0.997900 263.024203:0.147706 263.041540:0.079099 263.057651:0.348857 263.079547:0.094774 263.900193:4.131087 263.926076:0.020774 263.953424:0.071350 264.053760:0.137037 264.909017:24.196446 264.944473:0.055724 264.981323:0.566065 265.000104:0.124307 265.018294:0.099312 265.038253:2.081789 265.053285:0.019032 265.911480:1.835198 265.939235:2.947893 265.969317:0.702228 265.990632:2.223688 266.041949:0.022502 266.891194:0.040637 266.910117:2.245638 266.926100:0.221750 266.947522:1.572740 266.980533:1.164957 266.995176:2.263750 267.017175:0.329487 267.035767:0.293611 267.053402:0.452960 267.878231:0.037983 267.907963:1.053265 267.935248:0.023072 267.963345:0.077211 267.984833:1.047848 267.999603:0.061324 268.099024:0.359919 268.263239:0.019369 268.886225:0.483531 268.906928:2.242200 268.924487:0.047154 268.943308:0.467582 268.992917:7.065499 269.009406:0.294960 269.032928:4.005758 269.069142:1.238644 269.083951:0.047279 269.266521:0.089824 269.891884:3.241042 269.906695:0.076159 269.945772:0.019766 269.980142:0.031185 269.995537:0.720104 270.036735:0.159247 270.071101:0.016506 270.900229:5.443076 270.923094:0.065132 270.940542:0.053220 270.973963:0.301337 270.991691:0.456460 271.008625:2.607196 271.026559:0.150940 271.047601:0.021476 271.063772:0.144184 271.900397:0.926284 271.993697:0.061381 272.011205:0.069172 272.027150:0.096303 272.116673:0.099647 272.900306:0.514215 272.917580:0.290410 272.935978:1.473304 272.971847:2.651267 272.987791:1.292748 273.006575:0.421534 273.023921:2.976794 273.078211:0.287647 273.886210:0.041468 273.906705:0.655151 273.939709:0.020832 273.990645:0.036764 274.026227:0.153893 274.073214:0.289497 274.894609:1.672112 274.914769:2.954276 274.969544:5.108022 274.986535:0.042892 275.001433:0.424317 275.022812:0.461123 275.039625:0.044278 275.057961:0.084213 275.901832:8.098326 275.970957:0.781126 276.909643:26.660183 276.927558:0.348653 276.968354:0.835796 276.983763:0.321250 277.004608:8.507342 277.038233:0.102435 277.910866:3.674261 277.968712:0.043964 278.008120:0.583491 278.909270:0.581435 278.924972:1.482101 278.947308:0.220293 278.966154:0.110033 278.997966:0.341104 279.016482:0.141399 279.037888:0.155254 279.881090:0.018551 279.896949:0.854052 279.916385:4.138363 279.954847:0.661570 280.001369:0.042272 280.099030:0.523200 280.887873:0.246447 280.904803:0.654773 280.924524:1.960059 280.962993:0.145960 280.992846:4.899117 281.010976:2.310965 281.028007:0.019052 281.050795:0.018933 281.245880:0.014091 281.911591:33.348006 281.964365:2.032073 281.995630:0.335981 282.013057:0.075361 282.901694:6.969537 282.919426:20.557391 282.967786:0.018834 282.991026:0.329964 283.008327:4.859345 283.047977:2.254143 283.263043:5.917964 283.921196:1.347312 283.949743:0.193707 283.960235:0.021525 283.979491:2.119210 284.011222:0.311974 284.170474:0.014446 284.266516:0.993308 284.880890:1.010736 284.899776:0.754934 284.920691:2.767528 284.985598:0.135797 285.005814:0.114926 285.028788:0.038158 285.045374:0.277251 285.918511:1.352112 285.994663:0.193764 286.894508:7.879865 286.915187:1.238865 287.002864:1.000704 287.894635:1.805100 287.917566:0.100932 287.993083:0.021011 288.879818:0.088335 288.894629:0.199705 288.909628:1.890369 288.951684:0.357568 288.982996:0.054693 289.017558:0.268226 289.057267:0.212869 289.916222:0.128988 290.909952:0.164940 290.925561:2.354745 290.947058:7.609847 290.980590:0.136959 290.996425:0.402285 291.033312:0.020443 291.896435:1.046975 291.926295:0.060976 291.950215:0.462798 292.906564:0.275147 292.947485:0.058750 292.980616:1.538072 293.011511:0.623433 293.033034:0.853708 293.894243:0.282217 293.912139:0.197351 293.932286:0.081358 293.983334:0.043463 294.902111:2.370147 294.940542:0.326918 294.993320:5.696936 295.012300:0.993757 295.047775:0.096231 295.066949:0.020734 295.909453:0.194984 295.927809:4.469182 295.978491:0.025725 295.994885:0.710578 296.094558:0.905519 296.114390:0.963936 296.294666:0.807366 296.460246:0.019154 296.880844:0.095323 296.899223:0.024042 296.935229:1.579612 296.955818:0.086489 296.987822:13.676918 297.006383:0.782980 297.114972:0.023654 297.278840:0.175039 297.296535:0.020414 297.907455:0.214075 297.925837:0.385920 297.990527:2.052693 298.008085:0.149889 298.109702:18.707070 298.896545:0.040176 298.915074:0.973340 298.987053:0.749523 299.003425:13.000136 299.094253:0.089771 299.112652:2.969270 299.973422:0.122470 300.005792:1.635721 300.909802:8.641964 300.967329:0.876441 300.983913:0.018844 301.000378:0.330827 301.019774:1.614584 301.038213:0.025286 301.109280:0.022867 301.883829:0.276130 301.910959:1.494161 301.990039:0.478666 302.873500:0.106180 302.891495:0.433787 302.910221:0.191632 302.946913:0.282340 302.995309:0.238715 303.034675:0.844189 304.179113:0.018629 304.887385:0.417621 304.905286:0.978184 304.925302:2.037716 304.944263:0.029519 304.962009:0.021823 305.012020:0.250986 305.030920:0.043823 305.050442:0.869817 305.086837:0.584439 305.886855:0.044344 305.924007:0.121287 306.919704:8.415508 306.938080:0.148698 306.990745:0.014028 307.028130:0.088269 307.048440:0.020345 307.134992:0.071611 307.922183:0.528286 307.977261:0.122623 308.881264:0.343018 308.920228:0.508917 308.936649:2.256348 308.957605:1.018732 308.987047:0.043113 309.005890:0.488717 309.061823:0.023803 309.151117:0.457428 309.918130:0.590102 309.938384:0.263676 310.896195:0.018027 310.915802:0.729018 311.003651:0.014288 311.042481:0.141942 311.293934:0.353635 311.904167:1.273955 312.125375:0.064524 312.838760:0.223114 312.911271:0.281437 313.000867:0.038434 313.020151:0.367433 313.204620:0.105275 314.105785:0.025534 314.125042:0.903096 314.891583:0.134104 314.911377:0.056845 314.926590:0.024146 314.997985:3.193378 315.124483:0.017618 315.866852:0.027899 316.001291:0.205528 316.120226:17.919048 316.906337:0.139700 316.925162:2.392836 317.012771:1.853236 317.123485:2.941303 317.821401:0.215369 317.841029:0.023391 317.925704:0.042747 317.949600:0.224702 317.996207:0.048661 318.122083:0.324255 318.828591:0.297222 318.920196:22.316970 319.118857:0.214669 319.136935:0.014960 319.836073:0.627011 319.921562:4.269940 320.920041:1.387361 321.005616:0.016085 321.045334:0.521315 321.064631:0.022525 321.926600:0.095389 321.965496:0.123994 322.823782:0.469583 322.914580:3.460699 322.951494:0.157289 323.005700:0.027265 323.096974:1.873213 323.904300:0.185241 324.325548:1.392059 324.930951:1.789498 324.982238:0.579582 325.038359:0.052967 325.329673:0.144650 326.140861:0.196934 326.891833:0.982697 326.911396:0.034522 326.929732:0.058854 326.997938:0.766961 327.078298:0.013587 327.161245:0.145154 327.928912:0.020877 327.965974:0.085588 328.120624:0.021824 328.904931:0.672532 328.925644:0.299206 329.176833:0.798132 329.906470:0.025484 330.136297:0.182128 330.920780:3.778482 330.941142:0.024962 331.048713:0.381948 331.922937:0.946571 331.950329:0.020323 332.052009:0.022810 332.936125:1.446647 333.008476:0.135260 333.117663:0.319733 333.152378:0.016011 333.937057:0.037424 334.822721:0.026853 334.844021:0.435940 334.935496:0.100270 335.166629:1.032347 335.830868:0.699526 335.905349:0.746998 336.838861:2.950522 336.911485:0.178122 336.930409:3.702673 336.965328:0.019620 337.182244:1.059649 337.844706:0.622738 337.918939:0.444228 337.938879:1.810549 338.053660:0.513311 338.941259:0.045423 339.196994:0.043285 339.919536:0.652077 341.017709:0.191596 341.236236:0.206304 341.915083:5.891292 342.917845:0.455845 343.033238:3.564039 343.156529:0.118498 343.912450:0.045982 344.035696:0.049548 344.152222:0.241056 345.943178:0.145244 347.043436:0.126840 347.187728:0.156892 347.927338:0.097504 348.951941:1.183608 349.059364:0.143670 349.183490:0.048251 349.921249:3.088623 349.959262:0.182755 350.923351:1.056729 350.946518:13.205762 351.074578:0.477072 351.128242:0.677563 351.846294:0.244423 351.899595:0.589435 351.922888:0.149708 351.947659:3.910399 352.832748:0.023039 352.947107:1.104887 353.841510:2.854347 353.936592:0.024148 354.847643:0.514733 355.085018:0.322654 355.192514:0.880939 355.931165:2.427611 356.932858:0.228302 357.027583:0.031182 357.208108:1.544674 357.931262:0.052863 358.211404:0.048309 358.821130:0.019186 358.843749:2.652415 359.828274:0.019296 360.838787:12.884090 361.044237:1.628316 361.840940:1.728970 361.886196:0.060800 362.840280:0.125295 362.878603:0.044270 363.900853:0.017179 364.964100:0.023073 367.068233:0.022832 367.931683:0.099378 369.083349:0.023646 369.836203:0.360295 370.843303:0.026566 371.851685:0.059767 372.243669:0.064846 373.181157:0.023756 373.219848:1.388231 373.245135:0.015068 374.855245:0.184872 375.038143:0.139379 375.218520:0.063019 375.236896:0.032155 376.263638:0.018225 376.854459:0.616717 377.141754:0.037865 377.178393:0.109609 378.849382:4.099632 378.978063:0.066542 379.099578:25.572938 379.193229:1.047217 379.851747:0.270677 380.103089:4.524396 380.199330:0.019029 381.105286:0.636055 381.298123:0.039712 383.042448:0.181138 383.130778:3.258868 383.276595:0.018771 383.312748:2.071994 384.134715:0.420174 384.316041:0.179488 384.838893:0.160534 385.145734:1.198569 385.254779:0.021877 385.291900:1.329655 386.147707:0.021855 386.295851:0.077409 387.162256:0.043525 387.235848:0.076183 387.271405:0.062484 388.392991:0.041876 388.964407:0.020530 389.180064:1.537326 389.250605:2.213403 390.181566:0.024150 390.254075:0.119003 392.865358:0.020768 392.938143:0.039672 393.025792:0.527766 393.178517:0.032939 393.209222:11.258123 394.212653:1.943632 394.844112:0.591314 395.064635:0.981700 395.213885:0.077371 396.419357:0.021731 397.110208:2.302962 398.113497:0.106356 399.272764:0.052136 399.307825:1.221333 400.310067:0.056318 400.832521:0.016069 402.850035:0.369598 405.260995:1.117191 406.264392:0.060828 406.844282:0.167294 407.188266:2.297815 408.192411:0.141828 408.859296:0.099944 409.183494:0.020472 409.201659:0.022873 410.949728:0.437278 412.835494:0.027240 413.075119:1.452980 413.323478:0.571233 414.077008:0.025270 414.843645:0.019806 415.302664:0.126335 417.211345:1.179823 417.242414:0.021754 418.178173:0.034044 418.212171:0.021234 419.277340:0.130859 419.853162:0.022293 420.860359:0.502072 421.166283:0.041656 421.203584:0.044395 421.277323:0.020944 421.859766:0.021482 429.047550:0.242967 431.084574:0.076913 442.163747:0.018580 447.346132:0.684992 +VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013244,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M+Na,Thermo Q Exactive HF,45,50.621130:0.020986 50.866899:0.023192 51.319722:0.018510 51.663178:0.029116 51.940723:0.390139 52.089223:0.024221 52.181242:0.026119 52.224563:0.035354 52.648052:0.036927 53.024508:0.019360 53.039314:1.542248 53.463674:0.020363 53.963320:0.022052 54.010801:0.020511 55.018561:2.120076 55.054950:0.881389 55.121880:0.026690 55.457596:0.025547 55.935147:2.836018 56.050209:0.079613 56.063901:0.017234 56.372033:0.029196 56.498701:0.018423 56.942980:1.322490 56.964008:0.083999 56.965540:7.500823 57.034233:3.022367 57.070621:4.562820 57.197869:0.024301 57.536102:0.019898 57.644737:0.021243 57.706905:0.012296 57.865128:0.028134 57.880042:0.024709 57.894291:0.037239 58.065852:1.562376 58.067236:0.018952 58.073872:0.030594 58.928159:0.023175 58.961215:0.116817 59.049862:1.736176 59.052546:0.022861 59.061086:1.253642 59.207351:0.028044 59.314116:0.034887 59.582595:0.021727 59.741499:0.030587 59.931113:0.029777 60.045098:0.411432 60.132075:0.019107 60.433859:0.012288 61.011385:71.666005 61.029133:4.854690 61.166545:0.025775 61.173730:0.038726 61.599614:0.026504 61.715221:0.039766 62.010638:0.080965 62.014742:0.904965 62.019193:41.454743 62.021141:0.142980 62.283055:0.027694 63.007154:3.188350 63.008841:0.019124 63.022487:0.439831 63.027005:0.403906 63.441125:0.036058 63.785678:0.022738 63.906728:0.032113 63.998434:2.901071 64.014958:1.255759 64.244466:0.033110 64.621570:0.017963 64.977452:0.030330 65.039402:0.023406 65.343376:0.034093 65.994154:0.033790 66.355668:0.039586 66.672582:0.018020 66.817456:0.022987 66.874455:0.022101 67.054905:2.054275 67.210129:0.020620 67.589905:0.019294 67.747109:0.034138 67.935570:0.042957 68.385954:0.021767 68.545302:0.022499 68.943096:0.157421 68.997764:0.464767 69.009950:0.022379 69.034172:10.388933 69.070528:1.143788 69.763736:0.035756 70.012768:0.021845 70.037501:0.126005 70.065740:0.286474 70.265421:0.033326 70.746468:0.037648 70.827321:0.017226 70.942454:0.183663 70.958526:2.954863 71.013438:0.024037 71.049764:1.399293 71.086178:2.049112 71.518921:0.038387 71.609553:0.037551 71.929924:0.458345 72.045085:0.051799 72.081407:0.052372 72.320237:0.035994 72.937780:9.371603 73.029039:3.885247 73.065528:0.012952 73.568254:0.033170 73.578382:0.027932 73.591447:0.038281 73.945814:0.102438 74.610094:0.031590 74.819148:0.017655 74.908474:0.038774 74.953330:0.109968 74.975897:0.139694 74.990412:0.023563 75.303676:0.030650 75.521599:0.030388 75.921944:0.012481 76.019775:0.037959 77.008675:0.021246 77.039442:0.027302 77.356363:0.019824 77.548932:0.022121 77.784432:0.023312 77.854150:0.025349 77.994233:0.036094 78.013902:0.091259 78.085228:0.020908 78.254855:0.026060 78.373970:0.036698 78.862055:0.020478 79.021817:40.104908 79.024268:0.335937 79.054802:3.700963 79.352426:0.025220 79.742794:0.031690 80.021180:0.044000 80.025079:0.395978 80.058034:0.048521 80.442514:0.038453 80.578710:0.027892 81.017548:1.736905 81.034083:6.128365 81.070434:3.928736 83.013368:0.080611 83.049673:0.330449 83.086055:0.792591 83.457723:0.029235 83.738264:0.033559 83.889072:0.031747 84.044939:0.016589 84.081223:0.066552 84.753755:0.033765 84.937968:0.020629 84.960196:1.486177 85.028987:24.872293 85.031962:0.061862 85.040132:0.843837 85.065345:0.111257 85.101666:0.741923 85.946355:0.038481 85.955477:0.073842 86.032239:0.489618 86.060614:0.036101 86.096966:0.060163 86.376225:0.039633 86.953480:0.020719 87.044575:3.564349 87.428323:0.028060 88.914797:0.012299 88.952989:0.133323 88.968895:1.478169 89.060226:4.681790 89.693231:0.033314 89.940370:1.070977 89.964173:1.235323 90.063348:0.016879 90.948172:6.845443 91.039434:0.977950 91.054742:11.091790 91.057625:0.060639 92.058039:0.248553 92.938762:0.014205 93.070371:10.091095 94.065793:0.016789 94.073639:0.329916 94.109143:0.045656 95.049589:3.085387 95.085926:2.739624 95.307508:0.050684 95.959249:0.036023 96.052734:0.032980 96.067742:0.029349 96.409009:0.022515 97.028887:10.981328 97.032444:0.029901 97.065186:0.570226 97.101526:0.236602 97.344433:0.029958 97.819472:0.027189 97.968090:0.023829 98.032162:0.113692 98.060645:0.028991 98.608984:0.041271 98.975760:14.434871 98.987108:0.033166 99.044437:1.894130 99.080962:0.028069 99.264853:0.019801 99.409339:0.028135 99.948408:0.026860 99.979073:0.034787 100.075886:0.026750 100.431621:0.028147 100.928990:0.031697 100.952493:0.039017 100.968915:0.076660 100.991292:0.076440 101.003519:0.052342 101.023687:0.026766 101.059776:0.013734 101.950475:0.027014 102.948267:0.746723 102.968522:0.100351 103.039281:0.623549 103.054635:3.828173 103.075633:0.018188 103.085073:0.029644 103.956679:0.022782 104.017029:0.069091 104.057889:0.023191 104.270861:0.025529 104.963791:0.207153 105.033860:0.466499 105.045307:0.035810 105.070239:10.254965 105.556273:0.024867 105.917344:0.149060 105.935275:0.020006 106.073559:0.283406 106.339730:0.027453 106.756204:0.026241 106.979620:0.014210 107.049421:1.768783 107.085784:0.816146 107.453118:0.021747 107.723365:0.037647 107.926568:0.039773 107.950663:0.254888 108.023481:0.050303 108.958540:0.693769 109.028695:2.876350 109.065065:3.113141 109.101431:0.650342 109.834664:0.022118 110.975604:0.565114 111.044479:0.062405 111.080700:0.350164 111.118194:0.028663 112.551437:0.039189 113.963935:0.165041 114.372992:0.031389 114.948262:0.155008 115.002821:1.270807 115.039227:0.186643 115.054507:0.345291 115.295219:0.035093 116.036017:0.039333 116.273083:0.036605 116.963610:1.836024 116.986143:10.782041 117.070032:0.156093 117.958811:0.028181 118.015982:0.037964 118.879228:0.040783 118.924958:0.063882 118.938573:0.033426 118.942827:0.537199 118.947553:0.302636 119.049278:2.289640 119.085673:3.466409 120.081283:0.017245 120.940668:2.432558 121.023112:0.024766 121.028276:0.025289 121.064998:11.357543 121.101339:0.263874 121.112663:0.037465 122.068233:0.515727 122.940931:0.184055 123.044323:0.134141 123.080570:0.765658 123.117160:0.116695 123.843901:0.019337 124.018674:0.019979 124.076039:0.051487 124.111712:0.042537 124.508389:0.030823 124.936300:0.042638 125.059806:2.802449 125.961057:0.105188 126.970308:0.143215 126.984171:0.777603 127.039106:4.055523 128.042293:0.031086 128.048379:0.038468 128.341668:0.023562 128.613568:0.036472 128.963550:4.030886 128.985880:1.375030 129.053164:0.023484 129.971366:0.022485 130.028097:1.981556 130.967409:0.019537 130.979101:1.427264 131.000682:0.282361 131.049198:9.001482 131.069840:0.023546 131.085526:0.052334 131.561251:0.014257 131.950676:0.020581 131.974260:0.145735 132.052529:0.252943 132.167543:0.026901 132.940551:0.071941 132.958182:3.627355 132.995470:0.029400 133.064756:3.284911 133.085909:0.274689 133.948417:0.272048 133.959230:0.881124 133.965826:0.023604 134.068459:0.066081 134.919685:0.044731 134.956210:15.156303 134.973884:0.765964 134.978821:5.015830 134.989420:0.072133 134.996519:3.783835 135.044052:0.141387 135.080240:0.074501 135.117006:0.021702 135.927524:0.434692 136.562034:0.036012 136.952428:0.485779 136.957940:0.573196 136.974409:3.332675 137.011639:0.462240 137.059664:1.841567 137.096083:0.036412 137.322767:0.028020 137.954405:0.018472 138.062587:0.017776 138.752481:0.030614 138.951008:1.268768 138.984023:2.503319 139.007157:0.036995 139.038899:0.160254 139.075349:11.613707 140.078596:0.364126 140.963406:0.268927 140.984921:0.033622 140.999454:0.056964 141.279858:0.023171 141.322967:0.023374 141.852318:0.029001 142.028179:0.030231 142.159348:0.014795 142.942392:0.067690 142.964478:0.013406 142.979084:1.549630 143.001213:0.494857 143.033864:5.290649 143.974171:0.137417 144.020239:0.040342 144.025031:0.038407 144.037502:0.023215 144.080753:0.065640 144.958501:5.247315 144.980643:1.551489 144.994741:0.406098 145.016339:0.027713 145.049554:0.672716 145.064687:0.304549 145.966255:0.094375 145.989889:0.495525 146.059837:0.105626 146.956692:0.641378 146.974235:5.462337 146.996436:0.495278 147.044038:23.293850 147.080543:0.021722 147.974737:0.103543 148.027666:0.030596 148.047237:2.023330 148.955852:3.470470 148.961537:0.041622 148.971851:16.093652 148.989574:0.853608 149.021073:0.115464 149.059747:7.555067 149.954188:1.079637 149.960632:0.083576 149.975248:0.058432 150.062964:0.250935 150.451925:0.038690 150.596820:0.039110 150.760906:0.022757 150.951082:56.717025 150.968620:3.240107 150.984023:1.283415 151.005650:0.070227 151.033107:0.065552 151.038944:0.247372 151.950957:0.813644 151.969886:0.330769 151.976602:0.112687 152.071228:0.023697 152.946281:3.003548 152.951760:2.900603 152.966778:10.029423 152.989297:4.183069 152.999682:0.485665 153.007015:0.117074 153.938507:0.048372 153.948970:0.276792 153.959261:1.839650 153.966269:0.045040 153.992361:0.143501 154.027830:0.053557 154.122639:0.261580 154.355393:0.031112 154.946966:2.023691 154.968478:0.168552 154.978710:1.262652 154.984923:4.282955 155.000548:0.210492 155.015323:0.022077 155.022228:0.090705 155.036191:0.033017 155.954598:1.016207 155.974276:0.016751 155.987774:0.111749 156.945312:0.022092 156.958568:0.085479 156.981101:0.026829 156.994821:0.829821 157.016327:0.061034 157.033368:0.355860 157.049267:0.019033 157.966503:0.219894 157.990227:0.172553 158.011086:0.116464 158.953227:0.142989 158.973881:5.859889 158.996072:1.800483 159.010121:0.134991 159.043941:0.748094 159.969409:0.088983 159.981596:0.068355 160.005260:0.066132 160.952850:0.035853 160.971980:0.050214 160.989789:0.926121 161.011885:0.656083 161.060076:0.016056 161.984664:0.014839 162.792118:0.044381 162.951380:2.681814 162.968780:1.208962 162.983795:0.061634 162.991250:0.658200 163.004715:0.194894 163.027208:0.065158 163.039304:0.053335 163.958909:0.067404 163.969411:0.057291 163.977031:0.700449 164.001089:0.013927 164.041632:0.018276 164.070697:0.149281 164.931178:0.016709 164.966999:2.150239 164.976125:0.022330 164.985223:0.153300 164.999772:6.101745 165.015843:1.873138 165.054652:0.071289 165.657218:0.027278 165.938212:0.061969 165.971377:0.097679 166.002363:0.033426 166.086480:0.040643 166.363413:0.025184 166.945539:0.027045 166.966506:1.639901 166.979813:3.601730 166.999802:0.636565 167.004930:0.088291 167.070254:9.312307 167.769129:0.035400 167.964145:0.080454 168.073640:0.447327 168.571334:0.024165 168.961718:24.268653 168.982906:0.168924 168.994822:1.532774 169.016585:1.022234 169.069132:0.022131 169.961806:0.212218 169.989736:0.113659 170.956705:4.087486 170.973915:1.553848 170.996567:0.311619 171.010065:0.422002 171.030585:0.025682 171.062349:0.025760 171.959916:0.270543 172.005398:1.135952 172.037984:0.027321 172.958361:0.112883 172.989405:0.718317 172.995613:0.145330 173.011308:0.324614 173.025032:0.033561 173.134316:0.025023 173.984889:0.236789 174.005992:0.987051 174.956466:0.038960 174.968889:0.451599 174.990373:0.639364 175.005070:0.109182 175.038437:0.056559 175.552138:0.041496 175.976551:0.065238 176.001193:0.213324 176.021578:0.075612 176.916035:0.204074 176.967016:0.952812 176.984476:1.054233 176.988945:0.919288 176.998976:0.298429 177.007120:0.688867 177.054579:100.000000 177.937906:0.139345 177.992572:0.047404 178.050294:0.105185 178.057900:11.446551 178.086523:0.016145 178.946205:1.513227 178.978683:2.992558 179.000787:0.609606 179.014790:0.134918 179.022476:0.356424 179.038000:0.446348 179.052924:0.023363 179.059926:0.165460 179.069810:0.016675 179.954371:1.451570 179.963431:0.119011 180.887758:0.344975 180.943681:0.104952 180.961701:1.842368 180.981374:0.390780 180.994466:3.557041 181.016171:0.068945 181.086104:0.059296 181.363018:0.038054 181.966887:0.047388 181.978694:0.207831 182.025671:0.062220 182.154323:0.026271 182.669417:0.042819 182.976647:2.166745 182.994473:0.088678 183.010317:2.389638 183.031512:0.245862 183.981708:0.090775 184.005369:0.201214 184.025690:0.045579 184.039677:0.098783 184.979832:0.573077 184.989543:2.434876 184.997487:0.023360 185.010921:0.212399 185.025614:0.018690 185.042068:0.131545 185.949800:0.042871 185.961786:1.980771 186.021141:0.716325 186.043354:0.086754 186.878120:0.525916 186.927852:0.157677 186.968865:1.115944 186.989986:0.044138 187.005351:0.677613 187.027377:0.269873 187.977108:0.101490 188.000456:0.252312 188.021743:0.198007 188.915647:0.544980 188.966989:3.702429 188.984346:0.410365 189.006359:1.169951 189.021858:0.464619 189.052554:0.132852 189.967303:0.016569 190.017730:0.026942 190.057406:0.024474 190.966015:1.945202 190.978857:0.408453 191.000398:0.497363 191.881062:0.152475 191.953906:0.836944 191.964151:0.188283 192.961662:34.409501 192.994605:6.267349 193.016795:0.605085 193.043794:0.190572 193.963931:1.056514 193.997803:0.091632 194.029875:0.188107 194.116475:0.028174 194.926826:0.035389 194.957745:0.652051 194.974351:1.642019 194.999750:1.943206 195.010222:1.441052 195.032881:1.320560 195.049035:1.002871 195.065328:0.467901 195.550730:0.025815 195.948890:0.453849 195.959611:0.158627 196.003571:0.015325 196.041853:0.427762 196.956281:0.906102 196.989640:2.398841 197.012059:2.048840 197.026163:0.112334 197.048339:0.938442 197.964635:0.016855 197.974188:1.763873 198.021397:0.076537 198.878478:0.022802 198.954203:0.059941 198.968984:0.966530 198.991388:5.489303 199.005060:1.725588 199.027159:0.091048 199.036563:0.458911 199.149319:0.019458 199.975973:0.142436 200.009019:0.021729 200.984774:0.728137 201.006310:0.418883 201.020872:0.234323 201.975503:0.035240 202.016011:0.020764 202.967262:0.088193 202.979516:1.270808 202.989799:0.646439 202.999868:0.335213 203.021618:0.057464 203.983151:0.013986 204.888679:0.769184 204.961904:10.719577 204.983397:1.856641 204.994676:4.993035 205.017118:1.984503 205.963493:0.468467 205.987763:2.895396 205.997548:0.141479 206.265834:0.023818 206.867165:0.027840 206.926334:2.930102 206.977737:34.323868 206.994681:0.101726 207.009205:0.070533 207.017381:0.851576 207.032869:4.688004 207.050682:0.404493 207.875656:0.479645 207.977518:3.230549 207.986678:0.198628 208.033513:0.035179 208.883958:0.593137 208.975478:2.592331 208.989573:7.913917 209.008958:0.029134 209.025802:0.041582 209.048241:0.054018 209.065940:0.626780 209.080350:0.033713 209.891518:0.699699 209.963546:0.070972 209.974839:0.144248 209.992544:0.103822 210.020987:0.082145 210.186011:0.016258 210.972151:19.206216 210.988863:0.143195 211.005043:3.500401 211.027616:1.918744 211.042272:0.024028 211.064012:0.014536 211.975334:0.952779 212.009053:0.046318 212.036752:0.272778 212.971921:0.757221 212.984367:1.234319 213.005175:0.169192 213.020714:0.426347 213.043352:0.839354 213.055065:0.030231 213.905478:0.017207 213.970507:0.205229 214.052460:0.044276 214.893694:0.095259 214.966991:0.073538 215.000224:0.582391 215.022644:1.099268 215.036020:0.287738 215.068125:0.344632 215.080541:0.580325 215.091081:1.198211 215.103868:1.169834 215.114539:0.701758 215.984557:0.241388 216.888602:0.334893 216.950306:0.029654 216.979505:2.777065 217.001959:30.581433 217.047340:2.065292 218.005376:1.599346 218.868086:0.065782 218.961213:2.760009 218.974431:6.790821 218.994361:1.090205 219.006012:0.033446 219.017613:2.275002 219.028952:0.022858 219.979197:0.122424 219.993060:0.233304 220.883944:0.089971 220.903308:2.020552 220.956335:1.512820 220.989489:22.257833 221.010116:0.540225 221.901883:0.511590 221.992623:2.179860 222.007984:0.066099 222.058461:0.043193 222.898590:17.938403 222.919947:0.097478 222.970375:1.120093 222.993324:0.206229 223.005249:6.203695 223.027475:6.556482 223.040208:0.066192 223.900409:0.385066 223.928862:0.165956 223.988229:0.153834 224.008121:0.290139 224.031947:0.113003 224.073296:0.145646 224.878618:0.182293 224.898976:0.631802 224.936815:1.060485 224.984925:1.541647 225.004743:0.396899 225.021222:0.750767 225.043420:13.038263 225.056347:0.076646 225.886119:1.483151 225.897468:0.191274 225.991798:0.051002 226.046914:0.542683 226.074649:0.103074 226.896047:0.690917 226.982829:0.031909 227.000008:6.999491 227.019608:0.119700 227.036092:0.198787 227.058704:0.099088 227.077478:0.015878 227.900412:0.434356 227.932335:0.048622 228.003304:0.136440 228.889059:3.438455 228.928726:2.360060 228.964611:0.016423 228.979204:0.116652 228.999674:0.182408 229.015812:0.579309 229.037560:0.355828 229.050623:0.036189 229.896119:6.943717 229.998238:0.115233 230.897329:0.107362 230.926307:0.893699 230.996247:0.078521 231.017149:0.271161 231.896388:0.181079 231.915478:1.108215 232.883312:1.765413 232.893850:0.093998 232.904290:1.818579 232.942152:0.111145 232.959500:0.536054 232.974126:0.163443 232.990909:0.256565 233.011731:0.056774 233.068946:0.016306 233.891621:4.293842 234.899325:19.101299 234.919927:0.057569 234.959321:0.222083 234.971177:0.838753 234.989964:9.495152 235.012556:8.190673 235.899549:2.209553 235.976025:0.022390 235.988437:0.719985 236.015740:0.147449 236.898919:0.152748 236.918598:0.167308 236.984276:35.031390 237.005432:0.643015 237.028322:2.519750 237.041430:0.077299 237.907536:0.040688 237.921425:0.182559 237.953128:0.030304 237.987925:4.017585 238.003019:0.450106 238.184702:0.046365 238.892591:0.096280 238.913743:4.370966 238.952875:0.047003 238.968038:2.891738 238.984208:1.903513 238.999983:14.247676 239.022062:2.586228 239.035812:0.019441 239.900899:1.949732 239.912951:0.803419 239.969832:0.102126 239.982709:0.230510 240.003376:1.220372 240.017422:0.094947 240.909028:33.864039 240.964236:0.344909 240.978874:0.509982 241.000913:3.022702 241.015698:2.384807 241.038220:10.029299 241.910728:1.504538 241.987635:0.042130 242.002184:0.043354 242.044012:0.368095 242.069862:0.042113 242.083641:3.854549 242.888810:0.032476 242.909878:3.084831 242.944310:0.249937 242.976615:0.029415 242.995600:0.715407 243.014244:0.192115 243.031757:0.719129 243.053703:3.031256 243.066977:0.642463 243.087003:0.087870 243.907522:1.250545 244.063102:0.149777 244.085584:1.561314 244.883861:4.153976 244.905281:0.670118 244.943929:0.041756 244.982216:0.287929 244.993621:0.094869 245.010447:0.015247 245.032287:0.179938 245.046889:3.193267 245.069106:0.206761 245.892238:0.280059 245.911244:0.468114 245.942156:1.401410 246.049296:0.022171 246.884169:0.038908 246.898861:1.187016 246.939070:7.633476 246.970892:0.475168 246.988988:0.273480 247.006319:0.093126 247.027010:0.028632 247.906493:6.051441 247.928685:0.253962 247.939114:0.130633 248.073585:0.248725 248.703390:0.035277 248.878265:3.913944 248.899800:0.322051 248.914924:0.167819 248.937045:6.221259 248.984432:9.367029 249.042301:0.025160 249.883453:0.026439 249.907162:0.261395 249.938382:0.171584 249.987847:0.651662 250.088756:0.118796 250.893579:7.904815 250.918286:0.022273 250.934045:0.643838 250.969919:0.076052 250.999941:1.024065 251.022579:4.490035 251.894483:0.266760 251.971856:0.303999 252.027189:0.046366 252.104508:0.052273 252.892610:0.993786 252.909719:0.626173 252.931885:0.044460 252.980184:0.152740 252.999514:3.060159 253.014384:0.239125 253.038391:0.136824 253.053164:0.022274 253.891970:0.052531 253.917366:0.491427 253.970910:2.989564 253.986656:2.255140 253.999004:1.182358 254.045623:0.080992 254.902602:0.135697 254.926807:0.237565 254.994895:28.466950 255.017412:0.124498 255.083750:0.046508 255.231636:0.059706 255.966933:0.551157 255.998489:3.076368 256.013435:0.046004 256.959460:0.056969 256.994865:2.475882 257.010663:4.838203 257.032414:0.136158 257.082434:0.036595 257.893623:0.039493 257.993425:1.352774 258.013672:0.129449 258.899077:4.866113 258.993283:1.219161 259.012347:1.988766 259.048585:2.516378 259.062538:0.123470 259.899025:0.115542 259.998945:0.031606 260.058071:2.138068 260.071806:0.064037 260.899745:0.449518 260.954545:0.444966 260.988337:0.017961 261.027469:1.396595 261.042137:2.146880 261.059803:0.054915 261.886966:0.022588 261.906349:0.241025 262.029236:0.089246 262.058583:0.217464 262.096589:0.032971 262.894407:6.676198 262.913199:2.520197 262.952516:0.177370 263.000083:0.208242 263.058506:0.067172 263.901399:6.345840 264.909033:20.331465 264.979657:0.414746 265.038307:0.466221 265.911483:1.408599 265.939193:4.190084 265.969280:0.247335 265.990562:0.572056 266.889048:1.791412 266.909802:1.554390 266.925484:1.047339 266.946670:1.022661 266.980245:0.231029 266.995053:1.671805 267.017280:0.624287 267.053029:0.042646 267.907390:0.720707 267.963060:0.088935 267.985163:0.363328 268.099203:1.605802 268.885169:0.542596 268.906171:1.854551 268.943065:0.135260 268.992977:3.269325 269.009509:0.258500 269.033007:2.897954 269.069651:0.042983 269.082305:0.074582 269.891957:4.237176 269.996096:0.088775 270.114809:0.027060 270.900539:5.451677 270.921686:0.034042 270.991160:0.063187 271.008570:0.852532 271.097210:0.024914 271.900685:0.375901 271.979439:0.019888 272.011921:0.028229 272.116723:0.084583 272.900895:0.168087 272.916751:0.198341 272.936363:0.951878 272.971859:0.829463 272.987312:0.291732 273.006240:0.062085 273.023797:0.161728 273.042604:0.029287 273.886041:0.029130 273.906160:0.347452 274.073244:0.152771 274.894633:1.130586 274.914576:4.429055 274.969524:4.992663 275.000450:0.015264 275.021444:0.105766 275.901775:7.236784 275.970906:0.482295 276.909591:38.332087 276.968132:0.387145 277.003746:3.216739 277.910820:5.571138 278.008416:0.130096 278.909035:0.582741 278.925105:0.243715 279.037435:0.019082 279.896981:1.046099 279.916422:4.922415 279.954462:0.026412 280.099215:0.913919 280.888595:0.030768 280.904748:0.213738 280.924483:1.275049 280.993221:0.853319 281.010463:0.501099 281.911682:42.081403 281.964927:2.001230 282.901528:5.873679 282.919065:18.032201 282.968772:0.032407 282.989894:0.027136 283.008416:0.184200 283.030443:0.028244 283.048462:0.345682 283.263129:4.225649 283.920176:0.836328 283.949370:0.167875 283.962877:0.042324 283.979419:0.524833 284.266367:0.370107 284.881637:0.116342 284.898224:0.197545 284.920283:1.730036 284.936779:0.017500 285.007326:0.019757 285.026361:0.021654 285.918162:0.953279 285.994435:0.020141 286.894453:5.311776 286.915394:0.858125 287.002272:0.139597 287.829808:0.023710 287.895258:0.749799 287.919329:0.032471 288.879611:0.052497 288.909757:1.232204 288.952840:0.050498 288.982682:0.083817 289.016845:0.032874 289.917570:0.244211 290.926219:1.164720 290.947146:6.726770 290.996845:0.026498 291.896575:1.383164 291.949975:0.201892 292.905309:0.078759 292.981669:1.232760 293.010400:0.015914 293.031045:0.016907 293.932591:0.167491 294.398155:0.027373 294.902555:1.126310 294.919677:0.017056 294.938915:0.033366 294.992936:1.171044 295.010917:0.140011 295.927821:6.374996 295.979739:0.043007 295.995916:0.014576 296.094360:1.518620 296.113336:0.156144 296.294474:0.156188 296.932158:0.561518 296.987784:4.156318 297.279358:0.048047 297.816072:0.027240 297.908298:0.046401 297.928148:0.049871 297.991444:0.158294 298.109659:11.837748 299.003274:1.385855 299.112827:1.422610 299.974677:0.118468 300.006220:0.016401 300.910646:2.870130 301.005389:0.023174 302.819205:0.032998 302.891618:0.037630 302.911855:0.027739 303.034420:0.025544 304.186828:0.042878 304.886734:0.027707 304.905136:1.482180 304.924684:1.043945 304.961511:0.044664 305.012240:0.030226 305.087255:0.088496 305.120393:0.035617 305.904785:0.086668 305.924018:0.073723 306.919819:6.378601 306.939663:0.422821 307.135685:0.154885 307.922694:0.514650 308.936247:7.452804 308.956676:0.719040 309.005469:0.130965 309.151804:0.034814 309.917816:0.374698 309.937390:1.483968 310.844124:0.032735 310.915550:0.319603 310.935952:0.085078 311.293826:0.100227 311.830868:0.189645 312.820138:0.052439 312.838691:1.302962 314.124417:0.039392 314.998174:0.187495 316.120199:5.011584 316.904624:0.044449 316.924752:0.044412 317.123130:0.330278 317.821824:0.039302 317.840681:0.186553 318.829080:0.399386 318.920177:5.422299 319.836402:2.023029 319.921265:0.558159 321.024293:0.038684 322.823595:0.384044 322.913404:0.051245 322.951228:0.023493 323.097137:0.265047 324.325351:0.694936 324.930110:1.219069 326.891765:0.155497 326.947558:0.108395 327.162393:0.068748 327.826263:0.326159 328.833129:0.260737 328.906115:0.025996 329.177771:0.086243 329.820922:0.014790 330.920909:0.255898 331.929830:0.047290 332.936035:0.314954 334.822397:0.103820 334.843470:0.410069 335.166184:0.499927 335.830924:0.492699 335.851789:0.092171 336.838643:3.293689 336.930249:0.238470 337.181458:0.143520 337.846113:1.480589 341.234935:0.051764 341.915681:0.075945 342.829336:0.083570 343.033398:0.913161 344.829552:0.661494 346.824310:0.141188 348.952123:0.325604 349.182973:0.166697 349.920466:0.249656 350.946492:7.160334 351.845408:0.160905 351.947483:1.863842 352.946386:0.181865 353.177824:0.032414 353.841214:2.721935 354.848138:0.256296 357.207937:0.070085 358.843711:1.027820 359.822036:0.028831 360.712185:0.047080 360.838873:7.491720 361.043660:0.187988 361.840317:0.699102 367.841278:0.107207 369.836076:1.502237 370.844563:0.038893 371.851828:0.049914 372.243648:0.053881 373.218447:0.043063 375.232278:0.038717 376.832970:0.016354 376.854954:0.046195 378.849460:2.086583 379.073953:0.022722 379.099641:4.862371 379.193567:0.022751 380.102321:0.356162 383.130704:0.262569 385.145317:0.021245 387.847096:0.187144 389.250237:0.617351 393.209149:4.615577 394.212658:0.510849 394.576501:0.025651 398.592122:0.025337 399.308077:0.023443 401.166815:0.047895 401.289838:0.014478 402.851797:0.038771 402.940329:0.027642 405.260984:0.061202 406.844065:0.059168 407.188246:0.297033 408.193934:0.019633 408.891458:0.024558 412.834526:0.067778 414.648193:0.043912 418.846615:0.030659 420.716480:0.028332 420.860458:0.120462 426.080599:0.043986 432.597134:0.040112 434.877226:0.087272 447.345914:0.997734 448.348920:0.093511 +VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013245,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M+Na,Thermo Q Exactive HF,65,50.027019:0.027762 50.307668:0.016216 50.415940:0.027709 50.479803:0.021085 50.514092:0.027673 50.866968:0.028065 50.933838:0.033286 51.057848:0.020911 51.378028:0.038191 51.940727:6.663172 52.051482:0.044147 52.249487:0.019725 52.421465:0.023080 52.444486:0.023306 52.580379:0.032172 52.940841:0.424778 52.979365:0.022703 53.002925:0.449109 53.039340:5.471450 53.048584:0.024833 53.231585:0.012027 53.423793:0.034464 53.570873:0.037196 53.932261:0.023017 53.939830:0.457605 54.098953:0.025083 54.670272:0.026503 54.848612:0.026082 54.938218:0.887645 54.947636:0.076775 55.018584:4.481079 55.041646:0.038856 55.054964:3.995421 55.257904:0.029360 55.495949:0.024049 55.861394:0.035591 55.935141:17.646017 55.946008:0.197058 56.050193:0.660911 56.058328:0.042995 56.168158:0.018630 56.388976:0.030633 56.789212:0.033458 56.828738:0.041790 56.942958:8.169813 56.948538:0.020808 56.965532:38.759671 56.967144:0.361214 57.034226:4.385315 57.035869:0.024338 57.070607:5.315860 57.130323:0.026080 57.467839:0.023436 57.935521:2.391259 58.065844:1.859557 58.073945:0.012600 58.117891:0.039018 58.614415:0.026791 58.860980:0.045212 58.933380:0.277012 58.961189:3.932219 58.984356:0.020276 58.995832:0.020126 59.049865:1.513595 59.061071:1.127075 59.069234:0.018380 59.072520:0.026432 59.805520:0.023050 59.930942:0.704737 59.967122:0.027878 60.045077:0.281199 60.064364:0.037769 60.081938:0.037704 60.126384:0.019825 60.361251:0.027444 60.395594:0.023027 60.958418:0.579851 61.011374:99.803359 61.029110:4.289519 61.204227:0.030192 62.010741:0.381113 62.014707:1.503373 62.019179:48.065172 62.453498:0.020632 62.674674:0.031437 62.929749:0.254519 62.990609:0.050488 63.007137:4.969994 63.018500:0.017984 63.022469:0.766637 63.026987:1.459728 63.375651:0.038043 63.976767:0.020623 63.998457:6.463965 64.014968:2.010661 64.635000:0.033211 64.927948:0.094289 65.039252:3.193893 65.541286:0.023733 65.994120:0.032400 67.054899:5.318231 67.160732:0.037139 67.585098:0.020513 67.685149:0.020296 67.806454:0.024378 67.809414:0.027001 67.935550:0.946351 68.050125:0.024252 68.173348:0.036407 68.190619:0.031207 68.734105:0.016442 68.943284:2.786958 68.963218:0.573336 68.997748:3.737080 69.020745:0.038179 69.034154:13.466072 69.070506:1.731421 69.744009:0.019244 69.950615:0.041330 69.961668:0.038190 70.037490:0.159458 70.065778:0.752443 70.942442:2.245486 70.958513:16.761764 70.981039:0.661354 71.013362:0.160097 71.049785:0.960637 71.086163:1.186197 71.270411:0.034277 71.929951:3.786998 71.940860:0.391093 71.952497:0.641369 72.045072:0.047638 72.081401:0.049667 72.551520:0.030892 72.937772:38.773161 73.029039:3.421887 73.047495:0.020888 73.065354:0.018809 73.763319:0.032562 73.938202:0.337263 73.945648:0.976310 73.956662:0.102732 74.931865:0.016976 74.953389:1.270964 74.975979:1.914398 75.026688:0.020457 75.061977:0.033093 75.446220:0.035313 75.945966:0.236367 76.264533:0.048385 76.757093:0.027850 77.008959:0.108955 77.039200:0.321698 77.941439:0.052350 78.013919:0.087366 78.046880:0.031588 78.767586:0.026492 79.021806:37.015711 79.054846:12.350202 79.428277:0.036032 79.781427:0.018386 80.021210:0.049689 80.025095:0.359369 80.049513:0.020413 80.058130:0.324492 81.017598:1.770349 81.034103:10.380923 81.070474:6.631642 81.791148:0.046069 82.037449:0.127207 82.065707:0.107779 82.073911:0.022453 82.562250:0.044212 82.958367:0.157923 83.013310:0.297566 83.049682:0.637400 83.086012:0.460592 83.930360:0.367209 84.044790:0.038470 84.081284:0.209994 84.938137:1.367497 84.960265:4.043358 85.028969:16.141500 85.040150:0.504357 85.065141:0.021192 85.101697:0.222358 85.945962:0.372680 85.955423:0.445160 86.032187:0.204744 86.060307:0.021706 86.096986:0.039621 86.916179:0.024941 86.953292:0.213821 86.973488:0.069317 87.044554:1.366341 87.906973:1.206160 87.945122:0.025267 87.968810:0.047527 88.076117:0.044282 88.126443:0.012575 88.914817:0.505677 88.937293:0.082824 88.952880:1.171319 88.968970:6.628897 88.991511:0.099963 89.039084:0.492833 89.060168:0.794691 89.826201:0.034157 89.940369:2.731786 89.943297:0.024256 89.951320:0.044252 89.964181:5.229935 90.948208:25.112559 91.054737:55.689922 91.948667:0.211279 92.058071:4.020732 92.060698:0.025220 93.033914:0.101873 93.070350:16.661599 93.244812:0.020772 93.956451:0.037028 94.065634:0.183176 94.073655:0.824351 95.049593:10.869870 95.085944:2.874879 95.466167:0.035276 96.052899:0.341751 96.081234:0.063775 96.629475:0.036206 96.983359:0.036540 97.028860:8.161385 97.039972:0.051167 97.065189:0.813152 97.101663:0.018449 97.761372:0.032114 98.032265:0.061366 98.801969:0.017179 98.975801:32.473902 98.979619:0.165229 99.044435:0.575962 99.077288:0.032455 99.948370:0.600390 99.978978:0.275675 100.968791:0.414748 100.991381:3.919654 101.860633:0.032312 101.940569:0.082152 101.950182:1.201017 102.046754:0.174804 102.721294:0.019480 102.915163:0.013397 102.930232:0.865079 102.948421:4.513712 102.968705:0.539103 103.039349:0.106895 103.054614:13.486662 103.321673:0.035408 103.948759:0.016123 103.956679:0.073233 104.016400:0.024031 104.057970:0.686226 104.061963:0.052584 104.117317:0.034839 104.963730:1.527293 105.033845:1.177448 105.045032:2.096360 105.070290:8.519459 105.407455:0.013857 105.887896:0.035800 105.917365:2.194920 105.928414:0.037895 105.935242:0.086714 105.955563:0.017310 105.971521:0.036229 106.041391:0.012888 106.065397:0.088523 106.073538:0.237734 106.275646:0.020666 106.295723:0.023685 106.803539:0.034461 106.925178:0.034917 106.963285:0.043080 106.979367:0.314038 107.012909:0.058177 107.049423:2.972204 107.085827:0.604074 107.452005:0.042892 107.950769:1.278045 107.974574:0.218550 108.033347:0.017736 108.080973:0.059149 108.958551:4.523548 109.028659:1.693551 109.041075:0.020258 109.065100:2.807680 109.101430:0.292153 109.406847:0.027738 109.958960:0.024008 110.012735:0.027304 110.953572:0.026310 110.975580:2.024285 111.044370:0.031280 111.080862:0.089035 111.260385:0.029681 111.761962:0.014243 112.754208:0.042363 112.968674:0.261294 113.441952:0.022779 113.963889:1.830997 113.976335:0.113102 114.948497:0.034845 114.968764:0.023061 115.002721:1.688117 115.006969:0.099590 115.054453:1.085026 115.059861:0.028341 115.887130:0.012861 116.385893:0.032901 116.963597:4.386608 116.986134:25.448861 117.033302:0.044970 117.038730:0.048833 117.057499:0.036753 117.070117:0.519463 117.917130:0.327392 117.958797:0.317032 117.989448:0.240554 118.027476:0.025315 118.041533:0.101229 118.065238:0.254066 118.925055:0.883594 118.942954:1.860595 118.947523:0.465745 118.979918:0.470066 119.001692:1.184707 119.019073:0.193503 119.049369:7.238819 119.085720:2.906231 119.943751:0.203593 119.951087:0.598431 119.956038:0.015139 119.960656:0.501941 120.052670:0.049257 120.080882:0.309559 120.940690:12.385535 120.958670:0.474519 120.978885:0.291442 121.022925:0.281149 121.028607:0.149411 121.065016:10.119040 121.101302:0.043189 121.794826:0.024449 121.799721:0.026945 121.804246:0.028796 121.940592:0.059193 121.966762:0.013281 122.030335:0.024846 122.060675:0.022774 122.068259:0.387603 122.228189:0.012357 122.425960:0.029659 122.936418:0.184374 122.940982:1.944072 122.973962:0.154211 123.011841:0.040880 123.044198:0.064707 123.080456:0.224104 123.117461:0.026356 123.927621:0.248277 123.938849:0.235022 123.945258:0.043296 123.961069:0.042905 124.424659:0.037652 124.766619:0.020904 124.936229:0.772025 124.968398:0.041292 124.990807:0.073299 125.059713:0.604037 125.961023:0.525411 126.970383:4.413795 126.984140:2.630346 127.006595:0.108303 127.038909:0.309916 127.605991:0.012523 128.569838:0.042146 128.963526:8.074345 128.985907:3.716157 129.018152:0.029829 129.040286:0.014946 129.070019:0.120795 129.963949:0.044531 129.971118:0.022970 130.028157:3.378249 130.064976:0.026367 130.243231:0.029812 130.529905:0.098505 130.962917:0.218925 130.979003:3.074430 131.000718:1.343854 131.049167:9.379592 131.085430:0.123470 131.874336:0.029237 131.950766:0.463443 131.961376:0.232631 131.974228:2.494228 131.987056:0.270453 132.052351:0.380098 132.058069:0.025851 132.080514:0.039850 132.940280:0.113965 132.958054:10.904976 132.978326:0.022516 132.995320:0.242812 133.016789:0.064121 133.029085:0.028962 133.064721:1.677013 133.101089:0.121772 133.392036:0.032206 133.948346:1.115314 133.959134:0.722438 134.096226:0.027172 134.919672:0.417487 134.950305:0.024536 134.956104:16.029598 134.973712:2.207970 134.978727:3.693582 134.990344:0.110332 134.996406:10.409621 135.020062:0.044309 135.043984:0.496995 135.080046:0.038260 135.675073:0.020271 135.927532:4.101497 135.944052:0.025060 135.956294:0.102469 136.075673:0.035638 136.935308:0.330901 136.952575:1.293867 136.957922:1.110424 136.968553:0.047515 136.974322:1.412017 136.988818:0.067891 137.011687:1.727510 137.059563:0.830721 137.922937:0.041944 137.928142:0.679700 137.954007:0.190805 137.970991:0.055853 137.976228:0.038510 138.563763:0.044123 138.950974:8.449596 138.984001:7.376384 139.006851:0.108468 139.033071:0.077739 139.038830:0.051564 139.075185:2.666650 139.632481:0.019421 139.923435:0.190475 139.950711:0.019064 140.946715:0.099282 140.963278:1.544738 140.984405:1.341444 140.999620:0.370727 141.022111:0.024090 141.069806:0.017980 141.971084:0.024438 141.992865:0.041182 142.283446:0.039044 142.942447:0.352437 142.964041:0.131591 142.979057:3.341200 143.000969:1.215840 143.033755:0.946964 143.974193:0.657847 143.980412:0.013691 143.987787:0.013707 144.080837:0.022675 144.958452:12.664469 144.980715:15.162486 144.994545:2.311312 145.016868:0.094973 145.064873:0.440401 145.914910:0.043513 145.959154:0.474878 145.966493:0.922682 145.989781:1.513134 146.086629:0.037064 146.345343:0.031430 146.904621:0.047760 146.919716:0.055552 146.956577:1.873461 146.964040:0.020176 146.974181:19.811020 146.996219:1.866127 147.033126:0.066007 147.043942:44.049730 147.974454:1.580241 147.990734:0.061991 148.047285:4.137725 148.075711:0.042072 148.543302:0.036608 148.956056:2.938038 148.971758:27.772772 148.989442:2.640798 149.011612:0.279735 149.059675:2.400558 149.953998:0.263005 149.960871:0.566025 149.971787:0.722163 149.984974:0.412665 150.951002:31.444979 150.968571:11.866210 150.983784:4.107813 151.006406:0.742899 151.020390:0.232282 151.038620:0.024223 151.184249:0.035671 151.258186:0.017985 151.315255:0.039993 151.922708:0.045496 151.951224:0.395000 151.958885:0.876725 151.969805:0.566942 151.976637:0.067363 152.015127:0.035209 152.161839:0.030035 152.930175:0.082924 152.946027:1.049070 152.951766:2.669303 152.966876:11.033048 152.989334:3.453038 152.999689:1.455557 153.006707:0.551600 153.938037:2.414024 153.959316:4.034395 153.966125:0.385283 153.992174:1.438880 154.041945:0.038888 154.946899:1.211825 154.962340:0.143489 154.968509:0.698439 154.978752:1.991718 154.984872:2.311383 155.000308:0.527284 155.022173:0.479991 155.933637:0.443691 155.954652:2.467583 155.961311:0.303795 155.974002:0.094343 155.980896:0.022447 155.987435:0.647639 155.994270:0.015239 156.945839:0.174573 156.958361:0.361669 156.979701:0.086453 156.994623:2.112436 157.017197:0.149116 157.850722:0.034012 157.953198:0.044565 157.966747:0.128904 157.989860:0.698505 158.905453:0.230071 158.973936:7.176320 158.995942:0.943605 159.010480:0.453414 159.043862:0.233066 159.117134:0.038503 159.627935:0.036860 159.968933:0.440991 159.990553:0.100236 160.005400:0.061176 160.301225:0.026623 160.953039:0.942384 160.972819:0.113503 160.989688:1.356912 161.011918:0.765096 161.960902:0.041281 161.984757:0.070965 161.992643:0.022731 161.999542:0.070480 162.054721:0.015552 162.951184:0.668663 162.968728:3.605024 162.984255:0.851259 162.991199:9.823734 163.004673:0.273809 163.027279:0.188135 163.039251:0.082816 163.886101:0.031710 163.976935:2.768773 163.993863:0.053850 164.000336:0.242273 164.070636:0.035434 164.915771:0.491788 164.930652:0.038695 164.967060:1.625814 164.976699:0.019808 164.984503:0.409473 164.999713:3.889535 165.021668:0.023836 165.036030:0.095353 165.938021:0.207408 165.971060:1.037501 165.982077:0.021729 165.993952:0.029612 166.823116:0.021989 166.945785:0.050649 166.966415:0.663251 166.980055:5.504871 166.999986:1.601145 167.015149:0.024388 167.070224:1.380515 167.927702:0.042947 167.973325:0.168645 167.982488:0.046084 168.010043:0.285833 168.925320:0.079847 168.961774:11.557736 168.979774:0.447839 168.994684:2.933659 169.016998:2.277400 169.700456:0.015619 169.961933:0.017720 169.977083:0.087627 169.989785:0.678314 170.002866:0.019383 170.010793:0.094966 170.026484:0.052270 170.060184:0.014586 170.956738:2.092426 170.963700:0.212036 170.973793:1.985914 170.995551:0.545503 171.010323:0.277561 171.032800:0.111736 171.959411:0.030729 172.005441:2.390176 172.325974:0.037397 172.952156:0.037809 172.958167:0.183835 172.976915:0.024925 172.989478:1.512494 173.011752:0.389876 173.096217:0.012734 173.984782:0.332869 174.006071:0.838646 174.956128:0.621521 174.968888:0.517263 174.983386:0.304714 174.990733:0.296439 175.005394:0.383758 175.027564:0.033421 176.000826:0.235106 176.070165:0.022042 176.916182:0.805593 176.968207:0.013523 176.984127:2.360731 176.999214:0.351004 177.007291:0.344052 177.022087:1.068742 177.054542:28.737288 177.938039:1.355404 178.057855:2.968828 178.892598:1.102191 178.908877:0.034091 178.946325:0.452603 178.964195:0.165645 178.978816:6.970338 179.000761:0.602690 179.014824:0.236710 179.022297:0.149448 179.037816:0.721410 179.052641:0.068291 179.891427:0.057947 179.954080:1.092565 179.987110:0.100409 180.887919:11.374769 180.961117:0.127548 180.980399:0.192615 180.994547:3.798825 181.016850:0.585529 181.888890:0.089076 181.918200:0.064138 181.966182:0.164174 181.977766:0.023673 181.987892:0.286427 181.997139:0.013429 182.025979:0.111565 182.095749:0.024334 182.888253:0.194899 182.926418:0.147886 182.974191:1.048750 182.994036:0.033531 183.010385:0.533275 183.032771:0.286404 183.981822:0.725433 183.992234:0.133978 184.005056:0.733681 184.025734:0.042157 184.883109:0.060398 184.979320:1.128777 184.989379:3.511932 185.011285:0.236988 185.928585:0.037424 185.939036:0.558759 185.948989:0.377283 185.964057:0.015402 185.983181:0.013612 186.021272:0.582627 186.878234:0.531618 186.935707:3.219482 186.968691:0.921290 186.991504:0.409906 187.005248:1.339236 187.027772:0.971919 187.427232:0.025232 187.885269:0.040702 187.944305:0.074268 188.000319:0.184812 188.022185:0.018205 188.915684:1.527596 188.924239:0.014749 188.966940:1.466541 188.984198:0.224470 189.006388:0.517118 189.021445:0.228811 189.042665:0.022508 189.865023:0.016187 189.938038:0.092769 190.432958:0.029152 190.872635:0.045795 190.948240:0.298846 190.967660:0.014443 190.978865:1.583078 191.000317:0.209136 191.880615:2.428925 191.953681:0.017935 191.987516:0.034832 191.997172:0.015159 192.009850:0.033350 192.888658:1.392090 192.911008:0.080088 192.951291:0.030882 192.961178:5.922976 192.978545:0.114348 192.994640:7.476209 193.017040:1.609590 193.879979:0.024890 193.964372:0.014120 193.997849:0.119763 194.026538:0.017499 194.926540:0.256439 194.957310:0.022037 194.973881:4.769805 194.996917:0.050141 195.010156:0.671728 195.032800:4.626000 195.875586:0.072395 195.948612:2.340799 195.977198:0.067389 195.992972:0.021557 196.005071:0.185768 196.042102:0.157197 196.864797:0.038987 196.882488:0.027040 196.955976:0.071410 196.989437:3.725882 197.011881:2.718747 197.048475:1.820656 197.065716:0.051546 197.875135:0.074337 197.890915:0.906997 197.961699:0.044356 197.974481:0.025226 197.997553:0.059343 198.021000:0.119463 198.898543:2.331061 198.968831:0.498846 198.991315:3.688824 199.005087:1.178908 199.027290:0.174489 199.966890:0.014914 199.976470:0.282404 200.006698:0.039168 200.036677:0.028653 200.953329:0.015450 200.963329:0.564584 200.984354:0.705926 201.007811:0.023706 201.023187:0.092057 201.035329:0.189335 201.866055:0.041636 202.873453:0.090739 202.893499:0.032014 202.979005:1.409116 202.989413:1.532862 203.000045:0.255310 203.881365:1.397455 203.938808:0.233112 203.949360:0.041340 204.888599:2.319243 204.899668:0.022664 204.931157:0.036884 204.946786:0.173507 204.961604:0.407208 204.983520:0.448180 204.994681:1.662765 205.016967:2.184871 205.880466:0.140723 205.987814:1.241800 206.867726:2.931468 206.877697:0.026285 206.887961:0.021116 206.926331:5.971990 206.946588:0.027660 206.977757:15.916369 206.994011:0.035621 207.008506:0.031204 207.017631:0.857165 207.032646:1.608650 207.050124:1.079723 207.102956:0.031783 207.875913:4.220733 207.886255:0.028364 207.896013:0.169855 207.927158:0.030068 207.978504:1.843972 208.017868:0.050675 208.053081:0.034028 208.883760:3.543193 208.894224:0.259021 208.959369:0.705175 208.974862:0.546690 208.989451:6.703955 209.012236:0.105737 209.047962:0.068196 209.065847:0.605782 209.874689:0.084069 209.891412:5.059600 209.901686:0.034414 209.992005:0.038130 210.020498:0.877042 210.881174:0.018679 210.899473:2.445838 210.920047:0.062732 210.960419:0.034562 210.972024:3.808075 210.989713:0.083975 211.005087:2.520900 211.016446:0.015117 211.027649:4.286720 211.899351:0.063680 211.975170:0.105302 212.008500:0.036597 212.107096:0.026639 212.596617:0.023480 212.889048:0.031874 212.972520:0.033348 212.984315:3.260509 213.005130:0.018394 213.020856:0.091197 213.043415:2.801470 213.691138:0.032015 213.867661:0.024840 213.885914:0.503325 213.905083:0.192262 214.893438:0.485217 214.999534:0.175063 215.022493:1.660507 215.035615:0.023431 215.059411:0.022642 215.901600:0.643563 216.888644:0.469150 216.978681:2.523197 217.002015:22.460230 217.073556:0.039648 217.977253:0.512246 218.005052:0.938035 218.868321:2.061720 218.878819:0.015435 218.904844:0.077608 218.962502:0.875085 218.973819:27.179226 218.992963:0.081485 219.017548:0.358337 219.876417:0.768775 219.915338:0.083580 219.961645:0.024784 219.976755:2.855276 219.992411:0.102011 220.884174:2.524642 220.903089:6.487647 220.932280:0.024705 220.944605:0.078497 220.955906:0.351186 220.974393:0.197428 220.989108:9.475323 221.011945:1.633045 221.026060:0.127463 221.891633:0.080129 221.901815:1.845049 221.971637:0.060622 221.992507:0.277475 222.898567:52.513658 222.969086:0.178303 223.005125:2.168805 223.027554:5.813719 223.044768:0.055773 223.900198:2.326946 223.928888:1.167825 224.008066:0.029731 224.031191:0.098898 224.878575:5.222490 224.898765:1.859167 224.936810:1.826571 224.984365:0.817390 225.004887:0.047332 225.020833:0.204995 225.043262:4.028019 225.059582:0.170179 225.886342:7.657413 225.897186:0.988196 225.991261:0.016820 226.046457:0.036593 226.074818:0.312824 226.895321:1.621323 226.987002:0.019770 226.999935:4.084051 227.048499:0.037581 227.058812:0.039938 227.076090:0.032141 227.900583:0.278197 228.046682:0.055542 228.889053:2.725283 228.928206:0.014188 228.979501:0.650568 229.015798:0.044963 229.038165:0.327822 229.896031:4.239708 230.062467:0.240397 230.918767:0.325981 230.976075:0.015755 231.017571:0.147615 231.895565:0.109011 231.915508:2.969795 231.981288:0.026093 232.883244:0.847013 232.904242:3.543262 232.959495:1.271848 232.974844:0.063359 232.989853:0.572839 233.891457:3.159813 233.902374:0.029771 233.912643:0.024190 233.993138:0.024336 234.899054:31.571920 234.968883:0.181629 234.989556:3.548237 235.012512:6.624622 235.898869:4.161737 235.987624:1.388366 236.015105:0.028582 236.880043:0.025415 236.898151:0.393765 236.915277:0.766988 236.984272:40.255003 237.005401:0.040810 237.028319:0.326845 237.100495:0.036568 237.886109:0.139059 237.904243:0.025957 237.921645:0.147815 237.987350:4.065403 238.002336:0.449975 238.893507:0.078691 238.913742:12.722027 238.967656:1.030044 238.986264:0.790767 238.999935:7.863119 239.022155:3.375356 239.886828:0.305528 239.900631:2.771937 239.912682:2.994082 239.970611:0.014420 239.982364:1.174983 240.003553:0.381953 240.908962:100.000000 240.964166:0.441700 240.978908:0.138569 241.000784:0.018277 241.015752:0.529867 241.037989:3.381134 241.051231:0.021699 241.910343:6.352228 241.939232:0.119229 242.041973:0.029317 242.871132:0.023950 242.889391:0.059082 242.909705:5.571224 242.943581:0.286159 243.053695:0.383309 243.907484:3.762530 244.085623:0.276408 244.883763:3.591532 244.905080:1.814898 244.923058:0.330114 245.045528:0.039773 245.884398:0.144173 245.910361:0.279717 246.057003:0.266898 246.300898:0.034751 246.883338:0.724353 246.900775:0.187285 246.938819:0.385365 246.969121:0.158039 247.892776:0.051555 247.906151:4.349622 248.073320:0.018448 248.878248:9.341272 248.901388:0.514502 248.915055:0.228427 248.936379:0.343330 248.984487:0.528343 249.878389:0.496168 250.893605:4.548993 250.969854:0.546042 251.000104:0.368196 251.022326:0.184999 251.895908:0.031079 251.923248:0.090134 251.970756:0.048422 252.893507:0.013807 252.909638:1.551281 252.999739:0.681300 253.014329:0.050159 253.902884:0.035839 253.917266:2.093869 253.971577:2.314789 253.985355:0.193250 253.998589:0.193693 254.104245:0.041963 254.924437:1.137039 254.994735:13.346015 255.101636:0.018462 255.896291:0.336301 255.967055:0.369429 255.997911:1.264248 256.996099:0.396100 257.010528:1.817030 257.032774:0.266799 257.896159:0.383912 257.993069:0.291995 258.897135:0.115729 258.919824:0.044766 258.976127:0.026924 258.993621:0.026808 259.048369:0.208898 260.058669:0.017096 260.900151:0.230657 260.954024:0.033047 262.894485:6.720943 262.933181:0.069207 263.901070:0.814836 264.893916:0.377295 264.909010:2.266503 264.979750:0.212844 265.040234:0.029822 265.939394:0.759013 266.888595:5.007993 266.909232:0.036030 266.925352:3.113048 266.994862:0.083852 267.017084:0.355297 267.890073:0.075856 267.925807:0.184782 267.963266:0.041294 268.117002:0.023532 268.904615:0.207275 269.010260:0.036566 269.820542:0.100461 269.891211:0.245189 270.901743:0.102284 272.913790:0.029050 274.893803:0.039196 274.911950:0.024514 274.969736:0.087386 275.810927:0.155270 275.902131:0.147152 276.818699:0.204719 276.878695:0.027802 276.909296:2.202309 277.004329:0.123838 278.818317:0.026350 279.896003:0.441760 279.914812:0.055691 280.813043:0.343315 281.911770:4.002373 281.966172:0.309282 282.902053:0.165821 282.919019:1.619133 283.962191:0.048378 284.807828:0.129719 284.936230:0.581504 285.815200:0.586257 286.822586:0.026114 286.895596:0.040152 287.811732:0.091062 287.830861:1.263772 288.838173:0.113485 289.917741:0.066372 290.504019:0.027165 290.916411:0.028414 291.806346:0.039099 292.813160:0.368503 294.902104:0.042070 295.835323:0.041516 295.927900:1.019783 296.808124:0.316645 297.815793:0.373784 297.907519:0.029659 298.110145:0.025917 300.822243:0.131594 301.811844:0.026953 302.818031:1.879391 304.815071:0.014357 304.905382:0.140311 306.920405:0.149882 307.800952:0.080511 308.607924:0.033759 308.808582:0.349925 308.936017:1.406999 309.815568:0.117318 309.936305:0.030321 310.823340:0.082579 310.843344:0.551919 311.830745:0.420561 312.819564:0.401228 312.838517:4.531985 317.821932:0.038747 317.840290:0.076308 318.828764:0.496318 319.835673:1.772305 321.815513:0.076673 322.823281:0.385559 323.831963:0.026534 325.830048:0.289484 326.817648:0.482046 326.948002:0.031262 327.825653:1.984026 328.832169:0.265950 329.841972:0.040428 331.837363:0.026152 334.823248:0.112588 336.839282:0.124116 337.846405:1.361330 342.833698:0.308184 344.828507:3.456506 346.825157:0.104366 350.856181:0.017370 352.401330:0.038298 356.211862:0.026421 356.374436:0.030624 357.877640:0.027866 360.312675:0.031756 360.837460:0.029709 362.944543:0.038804 369.446069:0.036162 369.836124:1.072653 371.655274:0.024649 373.850842:0.055584 383.454740:0.035334 384.865005:0.045768 386.321381:0.045147 387.847515:0.227241 391.942957:0.039722 392.867106:0.016862 394.716697:0.043456 395.078123:0.018756 395.744430:0.038573 396.770551:0.042290 397.160092:0.041375 398.028468:0.022050 405.747728:0.015612 414.581349:0.033753 420.156522:0.041227 434.456787:0.025995 441.152970:0.021181 441.600650:0.041890 442.257769:0.021829 447.206665:0.042001 447.345773:1.400962 447.855293:0.035501 448.347762:0.046640 +VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013237,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M-H,Thermo Q Exactive HF,35,50.292765:0.017220 50.343621:0.007022 50.393431:0.006183 50.468993:0.005446 50.555331:0.011415 50.879070:0.006500 50.975648:0.011423 51.558355:0.007891 51.596166:0.009346 51.803974:0.005990 51.849081:0.005461 51.932672:0.007597 52.049642:0.006902 52.118122:0.008568 52.593187:0.006782 52.668426:0.011445 52.771959:0.012023 53.530059:0.007661 53.669339:0.011665 55.017562:0.251275 55.441877:0.010714 55.605988:0.008584 56.996820:0.010937 57.033242:0.595475 57.126309:0.010330 57.185958:0.006910 57.974334:1.491221 58.004675:0.436551 58.071081:0.006266 59.009836:0.011349 59.012483:100.000000 59.053975:0.010666 59.084121:0.011323 59.439161:0.005861 59.970011:0.008258 60.015837:2.171832 60.128461:0.011236 60.164417:0.007685 60.417715:0.006304 61.016747:0.258694 61.038505:0.008240 61.661438:0.005554 61.987020:9.890269 62.834972:0.006800 62.995219:0.008916 63.270782:0.010720 63.454953:0.007405 63.537841:0.007962 63.587052:0.007643 63.661650:0.007003 63.759339:0.010519 63.954881:0.008131 63.961104:3.461030 64.489396:0.008030 64.968926:0.006784 65.038300:0.088304 65.450963:0.005752 65.956975:0.016055 65.997176:0.064210 66.285083:0.011573 66.354618:0.008085 66.553056:0.011173 66.925645:0.006480 67.017599:1.066928 67.019455:0.009935 67.598298:0.011865 68.919208:0.007794 68.996855:1.687580 69.033254:16.289645 70.036627:0.687181 70.251111:0.007899 71.012525:24.863359 71.048694:0.017963 71.481622:0.007199 71.517317:0.007899 71.886346:0.007804 72.015887:0.760941 72.458433:0.010404 72.746034:0.009046 72.773831:0.011790 72.991790:1.641879 73.028184:1.087528 74.023355:0.017783 74.853869:0.011223 74.879420:0.012279 74.895570:0.004980 74.989507:0.086664 75.007460:1.093495 75.268949:0.005268 76.278043:0.005633 76.379170:0.008901 76.570986:0.008169 76.794490:0.008276 77.110419:0.011125 77.277682:0.005258 77.645363:0.012455 78.957790:0.649830 78.984625:13.077142 79.054055:0.009529 79.661757:0.007837 79.759785:0.008098 79.953580:0.014784 79.956061:6.704230 79.984007:0.007727 80.025329:0.012391 80.152929:0.008205 80.310095:0.006264 80.963890:3.185776 80.966594:0.013174 80.980377:0.489566 81.033286:0.435818 81.951847:0.175597 82.047467:0.011171 82.764433:0.007954 82.923546:0.004950 82.959641:0.009957 83.012528:1.001498 83.048964:0.753648 83.137222:0.006751 83.419541:0.005580 84.068043:0.008473 84.382971:0.009359 84.661573:0.006085 85.028199:4.078307 85.064612:0.008113 85.149401:0.007009 85.450547:0.011114 86.023431:0.017312 86.031588:0.007651 86.899991:0.011375 87.007471:4.804948 87.043821:0.044630 87.251614:0.010290 87.395726:0.008822 88.011026:0.035125 88.143501:0.015492 89.023125:20.711742 89.038673:0.009115 89.041525:1.265934 89.230540:0.008085 89.367854:0.006499 89.528747:0.007824 89.864710:0.010013 89.924488:0.042186 89.939890:0.026902 90.026502:0.598623 90.042046:0.004927 90.802216:0.006256 90.932253:0.222659 91.020800:2.078896 91.023770:0.013398 91.027495:0.005906 91.054066:0.078527 91.532976:0.006019 91.727796:0.008225 91.929972:0.009018 92.151349:0.009498 92.927699:0.041475 93.000088:0.168589 93.033308:7.400854 93.069702:0.036924 93.470114:0.005453 94.036676:0.352958 94.558568:0.010655 94.599496:0.006951 94.759075:0.009905 94.947312:0.006827 94.979533:14.473200 95.012574:2.380905 95.048958:3.810702 95.400910:0.007360 95.687204:0.009875 95.786202:0.008040 95.978901:0.009283 95.983355:0.008006 96.015649:0.009107 96.052273:0.093876 96.958830:5.869696 96.975410:0.566293 97.028217:2.780038 97.064552:0.029364 97.460932:0.008756 97.929883:0.007486 98.031573:0.031364 98.336054:0.006974 98.453498:0.008877 98.954798:0.038344 99.007514:1.272037 99.043886:0.176193 99.145206:0.011603 99.924525:1.394137 100.924823:0.030813 100.932330:1.336899 101.023152:12.852819 101.059622:0.019287 101.932655:0.048652 102.026545:0.422768 102.051263:0.006316 102.189813:0.011262 102.390697:0.011128 102.922357:0.005485 103.002641:0.009038 103.054024:0.128022 103.125024:0.008631 103.918961:0.587905 104.927137:0.049522 105.018146:0.011393 105.036406:0.010676 105.069739:1.387364 105.073449:0.012940 105.371922:0.008282 106.041174:0.889870 106.073483:0.008195 106.927381:0.025213 107.048960:1.036983 107.169921:0.011522 107.584043:0.008056 107.740307:0.008558 107.925140:0.016279 108.020436:0.413662 108.995413:0.100449 109.028338:0.249446 109.064785:0.147379 109.297833:0.009745 109.572550:0.008607 110.067690:0.011043 110.956803:0.079243 110.974546:0.095383 111.007566:0.292847 111.044001:0.287438 111.080388:0.019493 112.182698:0.006167 113.023199:10.656826 113.255354:0.012285 113.643478:0.010502 113.749117:0.009945 113.754347:0.006956 113.924863:0.009004 114.026594:0.371915 114.935180:0.035191 114.948075:0.126119 115.003252:0.009211 115.038954:0.310923 115.075660:0.010598 115.125160:0.010332 115.919500:2.244036 116.915901:0.005794 116.919836:0.103095 116.927300:2.173658 117.069788:0.169474 117.918887:0.005883 117.927664:0.115620 118.630856:0.007838 119.033761:5.862001 119.049037:1.599808 119.085781:0.007351 119.262867:0.009508 119.649945:0.007528 119.706719:0.012235 120.037281:0.091932 120.052367:0.022403 120.056857:0.018442 121.028320:2.596843 121.064686:14.880518 122.031640:0.021089 122.036220:0.008905 122.068024:1.240148 122.974687:0.135283 123.043943:1.835571 123.080307:0.034672 123.485696:0.012760 123.873689:0.006857 124.979478:0.008359 124.990337:0.436227 125.023311:0.319387 125.059837:0.113128 125.096241:0.032182 125.360004:0.005598 126.928693:0.008487 127.039090:0.007786 127.483685:0.006105 128.578146:0.010386 128.948141:0.007666 129.018211:0.164308 129.054766:0.027144 129.068933:0.008797 129.090888:0.014152 129.120755:0.013503 129.261798:0.011045 130.041374:0.165254 130.242556:0.008360 130.287496:0.008668 130.942921:1.214139 130.959962:0.037008 131.034053:0.194970 131.049237:0.483652 131.943404:0.014827 132.056964:0.008940 132.315669:0.012339 133.029119:0.011960 133.064896:0.771962 134.036223:1.425747 134.191070:0.009541 134.507881:0.011718 134.893810:0.005909 135.044170:1.118535 135.080423:1.470295 135.686875:0.013358 137.014177:0.009052 137.023395:0.229125 137.059863:0.639491 137.096043:0.026628 138.031443:0.005347 138.677954:0.011935 139.002489:1.585123 139.039064:0.978993 139.070267:0.014462 139.075344:1.520841 139.751702:0.009841 140.078919:0.013692 141.018300:10.664503 141.054644:0.177079 141.091273:0.037291 141.250806:0.005417 141.750463:0.007876 141.935478:0.028033 142.021763:0.579770 142.503828:0.006931 142.740711:0.008069 142.790950:0.010746 142.923990:0.007637 142.943182:1.236650 143.033951:0.259530 143.049315:0.201050 143.106421:0.013485 144.959131:0.008327 144.994903:0.019004 145.028448:0.065094 145.064891:2.305505 145.966261:0.137420 146.068240:0.073776 146.345165:0.011598 146.408550:0.016453 146.939095:0.012602 147.044147:2.030648 147.080598:0.945394 147.092029:0.009617 147.221738:0.007742 147.945758:0.022801 148.039714:0.007933 148.052292:0.229054 148.990793:0.021911 149.002151:0.033651 149.008550:1.632948 149.023518:0.130155 149.059786:24.764478 149.943319:0.009480 150.031163:0.010979 150.063123:2.398498 150.987858:0.161125 151.005078:0.006273 151.039212:0.290683 151.065961:0.010339 151.075692:0.195514 151.725736:0.008839 152.756238:0.009285 153.018436:0.047375 153.054952:0.044199 153.091513:0.009439 153.101540:0.008882 153.185080:0.007842 154.943034:0.010604 155.034079:0.028165 155.071269:0.009264 155.081551:0.030985 155.107154:0.031399 156.286289:0.009246 156.894238:0.038017 156.943884:0.008334 156.958928:0.378566 157.065215:0.091220 157.122743:0.050775 157.685554:0.012985 158.036588:0.048550 158.060288:0.072375 158.125461:0.010881 158.892505:0.029633 158.938235:0.332907 159.029134:0.529663 159.044486:0.104383 159.080585:0.044213 159.892961:0.103919 160.051784:0.019522 160.708806:0.009164 160.716496:0.009005 160.869095:0.009322 160.892099:0.103671 161.023671:0.546451 161.044419:0.039062 161.059949:1.078035 161.067457:0.009004 161.663843:0.008928 162.031441:0.186762 162.055320:0.008937 162.892607:0.259289 163.039335:0.782861 163.075573:2.637688 164.078890:0.108864 164.287768:0.011653 164.425853:0.013904 164.525475:0.007355 164.895195:0.035085 164.930644:0.068989 164.967123:0.319145 165.018783:0.061397 165.040108:0.083209 165.054796:4.424383 165.090349:0.017874 165.937112:0.006091 165.956339:0.461891 166.058128:0.317392 166.794386:0.008868 167.034057:0.097606 167.070991:0.026374 167.169518:0.012880 169.086441:0.132841 170.004336:0.007574 171.044220:0.011473 171.081230:0.020914 171.102127:0.120561 171.569538:0.013152 171.946111:0.166687 172.088174:0.012998 173.060018:1.504144 173.117495:1.417338 174.121208:0.008847 174.863799:0.007938 174.922310:0.007843 174.933285:0.675436 174.969114:0.009502 174.991805:0.303318 175.039408:0.176533 175.075810:0.425061 176.011088:0.033244 176.034669:0.287384 176.047011:0.028495 177.018008:0.010083 177.055141:0.348839 177.091640:0.020692 177.276005:0.006657 177.579184:0.010022 178.910959:0.063582 179.019416:0.062455 179.034583:0.235835 179.070567:0.069360 179.107284:0.013097 179.882083:0.006256 180.960470:0.036224 181.012758:0.008926 181.049998:0.101466 181.078347:0.008658 181.086345:0.785558 181.122603:0.012271 182.958953:0.096059 183.011890:0.140823 183.065748:0.742060 184.020557:0.008058 184.954044:0.279476 185.060056:0.063225 186.113278:0.007907 186.953148:0.010804 186.969966:0.158014 187.039425:0.031022 187.076188:0.055460 188.858433:0.008986 188.948860:0.074793 188.985161:0.575140 189.055036:1.122948 189.956658:0.024409 189.978489:0.009321 190.964557:0.081198 191.034555:0.141487 191.055555:0.009722 191.070863:0.546597 191.108118:0.013607 191.254465:0.009524 192.016555:0.070125 193.050256:0.212626 194.905787:0.019476 195.065037:0.018196 195.102530:0.008631 195.184788:0.009323 197.027257:0.011437 197.045495:0.009934 197.856408:0.014644 198.954037:0.007419 199.006821:0.008313 199.024802:0.152872 199.076283:0.051239 199.850471:0.302205 199.876603:0.007203 200.850879:0.049529 200.947728:0.007906 201.025047:0.063080 201.092171:0.009761 201.957476:0.008926 202.050248:0.041965 202.964643:0.030438 203.033300:0.012190 203.071014:0.065513 203.972813:0.082767 205.050223:0.142552 205.231262:0.006067 205.860500:0.026477 206.032606:0.059539 207.012382:0.018135 207.028936:0.009611 207.066283:0.055341 207.967667:0.136965 208.958701:0.006786 208.975733:0.080451 209.045338:0.395015 209.892464:0.009167 209.951397:0.086789 210.900417:0.011225 210.969479:0.112753 211.062288:0.009799 211.954435:0.021463 212.933759:0.022225 213.076994:0.013818 213.092034:0.008828 213.968007:0.008146 214.896871:0.007428 214.936505:0.010404 214.964860:0.142065 215.012035:0.031503 215.034969:0.035484 215.071033:0.039198 215.350854:0.024086 215.362995:0.065906 215.376266:0.281383 215.381312:0.313771 215.394808:0.380496 215.410143:0.262363 215.424906:0.075259 216.611435:0.021020 216.911464:0.011297 216.926350:0.010489 216.980857:0.309007 217.002462:1.043569 217.050412:0.208420 218.006133:0.010991 219.066228:0.029446 219.886734:0.009016 220.019001:0.011357 220.037414:0.008933 220.772241:0.008578 221.085121:0.022936 221.297536:0.005895 222.028223:0.008771 222.998899:0.007097 223.027988:3.453222 223.063233:0.009263 223.075142:0.010952 224.028560:0.401744 225.007220:2.302051 225.025024:0.146938 225.091542:0.047971 225.222571:0.104086 226.007792:0.167522 226.838481:0.011000 227.004808:0.028198 227.202286:0.012297 228.930074:0.052776 229.087253:0.051032 229.180663:1.886714 229.923477:0.451449 230.184342:0.099726 230.895385:0.041067 230.944870:0.008822 231.103202:0.011745 232.975384:1.080970 233.029708:0.009351 233.082581:0.007092 234.991592:0.383068 235.059874:0.013221 236.971158:0.205279 236.985244:0.007227 238.950050:0.546418 238.960715:0.007682 240.468365:0.008208 241.087143:0.007857 241.217544:0.008233 241.491412:0.008888 243.068062:0.008275 244.146159:0.013218 245.082300:0.010202 245.918798:0.076780 246.904124:0.102934 246.936892:0.009005 247.062389:0.006616 247.093529:0.006736 247.227063:0.010913 247.782572:0.008513 248.868645:0.057065 250.864256:0.020468 251.027604:0.485550 251.278803:0.295456 251.529136:0.095176 251.780802:0.014579 252.098374:0.010678 253.071784:0.011717 253.087957:0.009713 255.067700:0.006874 255.232961:1.382515 255.587138:0.010359 256.236756:0.070508 256.961062:0.008125 259.062016:0.007480 261.365779:0.006253 261.700392:0.041082 261.895717:0.055608 263.001408:1.186492 264.005575:0.011933 264.346842:0.006710 264.984923:0.071772 264.999097:0.465230 265.147841:0.042729 266.000789:0.024372 266.963870:0.206246 266.997915:0.300154 267.964546:0.008609 268.838415:0.006676 268.943626:0.203424 269.082634:0.062153 270.921756:0.012462 271.017344:0.179981 271.060976:0.025134 271.098102:0.007863 271.269213:0.067270 271.517421:0.057748 272.638119:0.020174 272.789943:0.022121 272.836878:0.010937 273.038080:0.012334 273.382662:0.010993 273.978510:0.076258 276.765224:0.018684 277.121034:0.006917 278.982401:0.049422 279.000236:0.005660 281.050853:0.012226 281.179840:0.009493 282.939738:0.009532 282.995039:1.866578 283.264127:2.202396 283.839522:0.006885 283.996058:0.222047 284.268366:0.269119 284.975034:0.497178 284.992281:0.118550 285.507202:0.009937 285.974603:0.011137 286.293967:0.006303 286.984719:0.016038 287.056487:0.009552 288.628548:0.025951 288.831997:0.014737 289.031401:0.010696 289.795629:0.007999 292.230003:0.009232 294.959021:0.282025 296.937927:0.395057 296.956546:0.006627 297.047349:0.078312 297.153338:0.612500 297.246014:0.011379 297.939799:0.006017 298.917650:0.181205 299.026685:0.480926 299.091628:0.011145 300.897195:0.047966 301.006383:0.044165 302.914053:0.008904 304.206970:0.010554 305.242489:0.008755 306.282880:0.019094 309.011026:0.048014 309.982541:0.071185 310.160080:0.012005 310.988372:0.030383 311.168927:1.611057 311.294814:0.011312 311.960811:0.015654 312.172203:0.120486 312.969219:0.170701 313.002511:0.015977 313.072780:0.007153 313.942546:0.041906 314.949864:0.007400 316.000747:0.009660 317.179450:0.162445 323.545588:0.007603 325.184363:0.152133 328.928553:0.018106 330.909610:0.006211 334.224556:0.005898 337.349480:0.010770 339.003473:0.020299 342.961783:1.781215 343.855901:0.007951 343.962968:0.368802 344.463069:0.013190 344.941220:0.785631 344.962035:0.114061 345.119308:0.089315 345.941021:0.058730 346.920365:0.310706 348.899602:0.110157 349.205258:1.659675 349.243020:0.155536 349.900341:0.010570 350.209091:0.165878 350.245385:0.006519 351.200143:0.220678 351.221239:1.671965 352.225381:0.126993 352.947621:0.008393 352.999268:0.033516 353.199083:1.067562 353.219019:5.867162 353.344907:0.052821 354.221205:1.348563 354.927104:0.014004 355.160651:0.006455 355.194821:0.196907 355.219122:0.008435 355.725865:0.009671 356.168847:0.008339 356.199059:0.010158 356.905166:0.007181 357.013912:3.552238 358.014797:1.123155 358.992379:2.032069 359.012618:0.370430 359.067795:0.008961 359.143893:0.010511 359.993979:0.541143 360.972044:0.049853 360.992415:0.104936 363.486963:0.008122 365.216616:0.018217 365.238915:0.137762 366.241426:0.011466 366.873668:0.006215 367.192921:0.010848 367.233187:2.875316 367.358635:0.333393 368.235664:0.537851 368.362391:0.038737 368.561727:0.008774 368.889548:0.020267 368.976870:0.042119 370.871343:0.054884 370.958279:0.013300 374.159826:0.012358 374.340402:0.020308 375.025958:0.277553 376.010642:0.107856 377.238526:0.050987 379.233484:0.018588 381.037851:0.011007 381.231749:1.354211 381.251385:0.647333 381.374881:0.054554 382.234007:0.047588 382.254043:0.089699 383.191411:0.016923 383.354567:0.027080 384.000808:0.101727 384.407105:0.007566 387.150176:0.010011 388.241718:0.011454 389.110873:0.005994 389.180198:0.018672 395.248547:0.890440 395.390963:0.041183 396.249629:0.009170 397.226256:1.630125 398.232393:0.031391 404.393943:0.009279 421.458141:0.008546 +VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013238,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M-H,Thermo Q Exactive HF,45,50.220643:0.011954 50.401338:0.020494 50.458460:0.018693 51.119729:0.020103 51.227467:0.014410 51.536191:0.028111 52.333829:0.025823 52.567814:0.024230 52.650603:0.011863 53.370169:0.014295 53.388064:0.024917 53.501072:0.015738 53.613423:0.016633 54.954711:0.014899 55.017553:0.379656 55.040873:0.022757 55.403660:0.013011 55.494810:0.009624 56.211457:0.013451 56.218317:0.014894 56.490368:0.015141 56.524198:0.012015 57.033226:0.703871 57.686407:0.025243 57.748329:0.016291 57.974340:1.610404 58.004672:0.616021 58.406098:0.020379 58.868963:0.017302 59.004064:0.138491 59.012482:100.000000 59.021044:0.047830 59.070995:0.013873 59.089155:0.025666 59.113354:0.026502 59.186682:0.026437 59.466491:0.016148 59.802490:0.021097 60.015831:2.359642 60.196740:0.014184 60.605689:0.020880 60.660193:0.019180 60.704776:0.011307 60.841995:0.025406 60.910130:0.020475 61.016707:0.130918 61.018882:0.012958 61.623892:0.016075 61.987021:10.338965 62.199883:0.020765 62.210012:0.019147 62.416050:0.018304 63.146354:0.013239 63.699343:0.020212 63.961089:5.757805 65.038336:0.362832 65.250996:0.012963 65.763633:0.015428 65.799512:0.017515 65.997220:0.076061 66.227995:0.019140 66.695492:0.025476 67.017579:2.255685 67.022774:0.020174 67.485877:0.016947 67.730611:0.013855 67.802409:0.013102 68.012745:0.014322 68.214425:0.017817 68.390804:0.017140 68.673729:0.013446 68.926858:0.009477 68.994880:0.019777 68.996847:2.973114 69.033256:21.797345 69.498809:0.009328 69.584721:0.018045 70.036594:0.595333 70.684307:0.021367 70.937912:0.021190 70.940600:0.012166 71.012520:24.662584 71.143474:0.010102 71.340383:0.011911 71.433638:0.009860 72.015871:0.605774 72.802773:0.025100 72.991804:1.950184 73.028158:0.823200 74.023394:0.038138 74.052578:0.017325 74.408356:0.017622 74.960957:0.017052 74.989514:0.624563 75.007441:0.939332 75.213250:0.013738 75.455226:0.016588 75.591915:0.011891 75.860806:0.017196 76.297156:0.018021 76.582450:0.010557 76.819355:0.017878 77.859766:0.012902 78.134189:0.017878 78.145801:0.021726 78.305006:0.011816 78.548861:0.016457 78.765008:0.023703 78.872912:0.023744 78.883792:0.019370 78.957736:0.943822 78.984618:11.867088 79.441533:0.010360 79.767526:0.014733 79.787050:0.019928 79.956050:12.875778 79.958643:0.029099 80.025527:0.030077 80.457864:0.016465 80.534198:0.017832 80.629753:0.017018 80.806567:0.025154 80.835609:0.015468 80.963874:3.871248 80.980383:0.131161 81.033234:0.636033 81.694327:0.022127 81.722520:0.022398 81.951854:0.291145 83.012536:0.973173 83.048915:0.611889 83.134326:0.018823 83.572314:0.014206 83.961865:0.026386 85.028194:6.150840 85.542324:0.023406 85.948493:0.010828 86.031638:0.061983 86.242312:0.014170 87.002686:0.021026 87.007462:3.423357 87.485328:0.012329 88.039237:0.027001 88.151984:0.015399 88.305486:0.027121 88.537250:0.017448 89.023114:10.684370 89.038511:0.021554 89.041510:1.033863 89.057598:0.024188 89.921058:0.016955 89.924347:0.087853 89.939705:0.012416 90.026524:0.083156 90.932289:0.261067 91.000086:0.022535 91.020763:1.954177 91.054019:0.162318 91.919634:0.014235 92.799362:0.014527 92.828636:0.012474 92.927499:0.014593 93.000131:0.293527 93.033294:14.202454 93.069616:0.178385 93.971833:0.013013 94.036645:0.631035 94.120247:0.014519 94.295404:0.017966 94.979520:14.776007 94.996230:0.021556 95.012576:2.931392 95.048944:5.454668 95.575616:0.021090 95.698060:0.015303 95.983279:0.016965 96.052443:0.050294 96.958831:13.495709 96.975350:0.338760 97.028206:3.189267 97.064628:0.071252 97.930023:0.016408 98.897674:0.019677 98.954608:0.205532 99.007486:1.079501 99.043998:0.039393 99.924513:2.345081 100.924689:0.039079 100.932324:1.233885 101.023149:6.769824 101.059571:0.021312 101.474759:0.025485 101.589084:0.024700 101.731477:0.025612 101.803015:0.018834 101.932358:0.026153 102.317613:0.020773 103.053982:0.288499 103.293977:0.024116 103.375833:0.011383 103.918982:0.373546 104.927288:0.045177 104.982015:0.015782 105.069735:1.429605 106.041145:2.176408 106.054802:0.013232 107.029437:0.018148 107.048956:1.371933 108.020495:0.556284 108.508278:0.010624 108.953250:0.024312 109.028281:0.250221 109.047833:0.019509 109.064531:0.063889 110.956879:0.026297 110.974368:0.017942 111.007567:0.405039 111.043972:0.292107 111.080315:0.021145 112.075025:0.015691 113.023200:6.385164 113.599254:0.015406 113.754142:0.020823 113.925048:0.045616 114.026547:0.038928 114.521407:0.015392 114.947852:0.155851 115.039050:0.040704 115.075512:0.012508 115.919492:3.103355 116.474636:0.018192 116.919759:0.167783 116.927313:2.450117 117.069766:0.152168 117.364832:0.019484 117.927555:0.026330 119.033796:1.813962 119.049046:2.500340 119.360420:0.017737 120.037644:0.016196 120.052307:0.015499 120.057215:0.028392 121.028291:2.545818 121.064689:12.352684 121.706528:0.015149 122.068081:0.668364 122.952861:0.015936 122.974576:0.432655 123.043995:2.000233 123.080488:0.027821 123.247039:0.021314 124.920964:0.017854 124.979705:0.016666 124.990275:0.263281 125.023271:0.094991 125.096253:0.016260 125.561939:0.020500 127.039146:0.027756 127.781832:0.012630 129.018215:0.037010 129.614250:0.014584 130.041325:0.268459 130.942712:0.827983 130.959928:0.036497 131.049182:0.534764 133.064835:0.663769 134.036280:2.101122 135.044149:0.919426 135.080453:0.999885 136.523608:0.016001 137.023485:0.118584 137.052929:0.012606 137.059752:0.223451 137.095992:0.020312 137.121916:0.013614 139.002666:1.052951 139.039057:0.629577 139.075387:0.995004 141.018301:9.631067 142.021706:0.203822 142.583128:0.015084 142.897275:0.013123 142.904476:0.014203 142.943142:1.010183 143.049209:0.210579 143.062383:0.023526 143.544881:0.015859 143.846732:0.025524 145.028229:0.042958 145.064924:2.155200 145.966398:0.015296 146.068316:0.059653 146.607570:0.015082 147.044161:2.119980 147.080551:0.331830 147.172074:0.020151 147.945659:0.012009 148.052273:0.106659 148.831902:0.010802 149.000793:0.023129 149.008605:1.682222 149.023407:0.071577 149.059797:10.888222 150.008194:0.027229 150.063118:0.720145 150.257646:0.015032 150.868328:0.013546 150.968403:0.016357 150.987779:0.122305 151.039032:0.019697 151.075696:0.014539 151.238514:0.020130 153.018339:0.013756 154.028360:0.025907 155.081470:0.186256 155.117721:0.013189 156.894075:0.019349 156.920835:0.024132 156.958826:0.052078 157.065276:0.027230 158.036272:0.190715 158.060161:0.123451 158.067572:0.015558 158.248260:0.022966 158.937984:0.123214 159.029213:0.017381 159.044447:0.070953 159.892995:0.020352 160.892013:0.011725 161.023572:0.274389 161.059974:0.703550 161.878232:0.019321 162.031673:0.036123 162.067346:0.021066 162.892346:0.089601 162.951398:0.012803 162.959735:0.013319 163.002264:0.014931 163.039099:0.260885 163.075620:0.893600 164.894215:0.011049 164.930265:0.083833 164.966860:0.060224 165.054816:1.525766 165.893493:0.013806 165.956024:0.193681 166.909344:0.040872 167.918375:0.014100 168.377204:0.014497 169.747355:0.012918 170.689323:0.018893 171.044491:0.020301 171.935790:0.020680 171.945990:0.055842 173.060138:0.704335 173.117594:0.684286 174.933250:0.421453 174.991602:0.271549 175.038769:0.014465 175.075834:0.070481 176.034346:0.074224 176.149541:0.014013 177.018276:0.013992 177.054934:0.124555 177.091110:0.012854 179.034093:0.021589 179.069756:0.018256 179.085783:0.021834 179.145934:0.012163 179.562446:0.010646 180.293478:0.024231 181.050260:0.023456 181.086053:0.120086 182.941284:0.010868 183.011378:1.974715 184.000918:0.123455 184.015598:0.014294 184.953279:0.067262 188.381303:0.019254 188.555485:0.019458 188.726194:0.025919 188.985015:0.037508 189.055071:0.371137 189.090978:0.015780 190.137198:0.013295 190.771892:0.019884 190.849782:0.018849 191.034720:0.062002 191.055794:0.012196 192.016285:0.027611 194.829584:0.012753 194.927317:0.014474 197.027188:0.668944 197.602411:0.018560 197.914722:0.015295 198.034436:0.017517 199.006064:0.022157 199.024322:0.016106 199.076046:0.021837 199.850314:0.310921 199.876161:0.014838 200.850705:0.022836 200.903331:0.023175 200.976453:0.016446 201.077633:0.021273 201.373292:0.025451 202.162698:0.023115 205.860217:0.014113 206.032845:0.029915 206.842637:0.018874 207.010774:0.017879 207.066144:0.030227 208.976002:0.667776 209.974882:0.011093 209.989695:0.016692 210.725274:0.018695 210.969960:0.028850 211.025486:0.025225 211.955036:0.021717 212.083619:0.016297 213.092360:0.013195 214.339937:0.015968 215.347464:0.014424 215.371988:0.648919 215.389124:0.609825 215.397204:0.418151 215.405614:0.497198 215.800759:0.021102 216.122881:0.019019 217.002372:0.217438 217.049192:0.020082 217.906764:0.014521 219.011563:0.018904 220.019277:0.070682 220.938950:0.016575 220.949522:0.014116 221.084094:0.018794 221.683732:0.018891 222.638193:0.018915 223.028004:3.625774 224.028150:0.261022 225.007210:2.335846 225.025380:0.015479 225.058597:0.142917 225.092342:0.021503 226.007371:0.095914 227.200479:0.021249 229.180791:1.691874 229.923383:0.056021 230.183551:0.015973 230.895055:0.016581 232.940656:0.023748 232.975573:0.018605 233.028301:0.017877 234.991299:0.249231 236.457884:0.020306 236.970331:0.053341 238.950087:0.260170 239.074497:0.202995 239.661343:0.020300 243.359912:0.013484 244.782514:0.023542 245.918404:0.019285 246.454698:0.011453 251.028521:0.048023 251.277900:0.026470 251.528194:0.015357 253.090032:0.144851 255.024586:0.018028 255.233138:0.764740 260.882978:0.024138 261.499828:0.016233 261.699530:0.026609 263.001612:0.217594 263.345952:0.012318 263.455873:0.016636 266.964131:0.397404 267.069918:0.020203 267.105437:0.023856 267.248361:0.023700 268.096496:0.021084 268.597800:0.022217 268.943330:0.496725 269.944226:0.016482 270.922858:0.023139 270.940520:0.020028 271.671324:0.015919 272.602666:0.024523 272.789825:0.013722 273.977185:0.019876 274.594717:0.010993 282.995117:1.988806 283.264721:1.119924 283.995824:0.185226 284.267486:0.064030 284.974805:0.394488 286.294544:0.030075 286.984808:0.047411 287.888277:0.017507 294.490704:0.015840 294.958608:0.378970 296.937849:0.125902 297.153470:0.300635 298.917373:0.098595 299.373178:0.018665 300.895797:0.032715 301.007095:0.018185 303.392606:0.014576 304.214736:0.073977 308.384605:0.019361 309.013526:0.037094 311.169287:1.446391 312.170589:0.017400 315.260489:0.021151 316.339194:0.012067 327.373603:0.018490 328.868069:0.023241 328.928751:0.016589 340.982728:0.080578 342.962043:1.426309 343.961807:0.126074 344.940931:0.428394 344.961956:0.064098 345.940843:0.012627 346.920424:0.091871 350.165988:0.028748 351.221791:0.298993 352.065951:0.037496 353.217713:3.836585 354.219843:0.610885 355.037246:0.034334 355.193146:0.024912 355.221704:0.030713 355.409739:0.020872 357.014604:0.668916 358.993882:1.358786 359.994138:0.163782 366.810119:0.015270 366.970408:0.014913 367.232133:1.935048 368.042447:0.023963 368.235105:0.225813 370.866722:0.021279 375.160333:0.017322 380.929869:0.019626 381.229895:0.131949 381.248885:0.617762 382.183192:0.021747 382.251816:0.013864 388.872436:0.013418 391.558723:0.031695 395.247294:0.207623 395.915959:0.013944 397.226990:0.708807 397.583950:0.014291 401.424537:0.016047 409.317128:0.016509 413.673031:0.022410 424.405635:0.015130 +VF-NPL-QEHF0132xx_2,VF-NPL-QEHF013239,swertiamarin,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",M-H,Thermo Q Exactive HF,65,50.274791:0.018123 50.393134:0.031226 50.859270:0.018311 50.929767:0.027987 50.984988:0.016436 51.254249:0.021315 51.258801:0.016709 51.484175:0.016573 51.575072:0.031113 51.598941:0.020797 51.865608:0.025611 52.279701:0.027935 52.981715:0.011099 53.207734:0.022157 53.526377:0.017797 53.589250:0.019775 53.683028:0.015105 53.801284:0.014887 54.245560:0.015570 54.371458:0.041328 54.603924:0.022445 55.017575:1.054909 55.891544:0.035174 55.946832:0.016442 56.084556:0.021479 56.341589:0.014078 56.361358:0.029979 56.934980:0.026513 56.965507:0.014793 57.013352:0.012269 57.033251:2.003088 57.075301:0.021836 57.177326:0.022946 57.410097:0.027332 57.549750:0.019953 57.703906:0.022724 57.974346:2.428119 58.004679:0.748297 58.358226:0.029422 58.425045:0.019941 59.003246:0.037145 59.003878:0.031861 59.012482:100.000000 59.020767:0.131749 59.461485:0.014682 59.877748:0.031179 59.966088:0.012779 60.015849:2.157602 60.031497:0.029111 60.290783:0.015669 60.845293:0.020087 60.905575:0.033300 61.016714:0.106579 61.987018:13.633483 63.220354:0.019930 63.925737:0.014374 63.961104:14.978412 64.159316:0.015854 64.222226:0.021072 64.343769:0.016032 64.514775:0.015864 64.829263:0.020239 64.854886:0.017866 64.968958:0.041182 65.038327:1.983127 65.668438:0.031575 65.908248:0.016553 65.956913:0.206238 65.997178:0.491789 66.451365:0.022213 67.017583:4.825895 67.606254:0.016123 68.293989:0.030943 68.580268:0.022065 68.996853:9.137858 69.033251:27.831418 69.504372:0.021313 70.036637:0.626035 70.081025:0.015125 70.578732:0.022002 71.012523:20.924826 71.048885:0.107531 71.406019:0.016620 72.015881:0.369856 72.448489:0.018637 72.744103:0.021855 72.991812:2.439169 72.993832:0.022117 73.019328:0.023329 73.028176:0.404100 73.417942:0.018008 74.023429:0.275690 74.251733:0.033901 74.286870:0.016368 74.540137:0.016100 74.613122:0.022744 74.989459:4.165547 75.007413:0.445708 75.489861:0.021723 75.624143:0.025267 75.961028:0.020253 75.988954:0.027689 76.070483:0.015646 76.968748:0.099702 77.469839:0.022126 78.008379:0.034096 78.379895:0.027357 78.957745:2.002686 78.984629:9.119080 79.054070:0.037726 79.383051:0.014804 79.763325:0.015509 79.956058:28.009111 80.025298:0.087347 80.173551:0.026377 80.184583:0.028089 80.434516:0.021756 80.525248:0.020382 80.587815:0.030553 80.955424:0.032307 80.963887:5.508896 80.980369:0.099880 81.033260:1.246223 81.489790:0.030927 81.951855:0.950860 82.118201:0.024352 82.252205:0.023833 82.785900:0.020084 82.959700:0.016702 83.012549:1.146598 83.048939:0.627546 83.053875:0.031226 83.262310:0.023601 83.422024:0.019249 83.823960:0.033850 84.020415:0.097560 84.803317:0.023112 85.028198:6.173408 85.871182:0.023806 85.999962:0.028177 86.023384:0.106213 86.031492:0.029625 86.183441:0.020529 86.969983:0.030540 87.007467:1.496444 87.094406:0.019076 87.353727:0.027082 87.924009:0.211345 88.721809:0.025193 89.023123:2.240798 89.038392:0.023339 89.041546:0.479148 89.883011:0.023248 89.924379:0.245719 89.939888:0.045637 89.943138:0.025088 90.113718:0.017271 90.262605:0.015659 90.851191:0.024394 90.932248:0.330855 91.017701:0.023769 91.020829:1.246174 91.054004:0.382199 91.428081:0.018743 91.726392:0.029681 92.590153:0.031792 92.856370:0.018754 92.884632:0.031710 92.927678:0.022861 93.000070:3.527913 93.017784:0.015239 93.033299:20.470611 93.069673:0.079523 93.174333:0.019019 93.361441:0.018685 93.658544:0.025904 93.971746:0.015038 94.036649:1.136561 94.600534:0.024116 94.979523:19.136463 95.012578:2.500932 95.048948:6.525987 95.452696:0.028508 95.456373:0.028213 95.950992:0.982846 95.974284:0.020624 96.052152:0.051219 96.958826:21.271506 96.975367:0.322772 97.028198:2.209088 97.064518:0.017376 97.930066:0.068999 97.958215:0.030264 98.606577:0.016437 98.763632:0.029036 98.954648:0.404903 99.007460:0.512172 99.398610:0.021384 99.924508:5.778497 99.928054:0.020465 100.756362:0.019912 100.798665:0.032489 100.924619:0.278393 100.932354:2.101996 101.023117:1.052217 101.033232:0.022826 101.922921:0.055989 101.932294:0.018211 102.046561:0.035402 102.050656:0.023385 102.485598:0.028218 103.054165:0.283239 103.918996:1.275414 104.912856:0.016254 104.926819:0.111534 105.033560:0.014942 105.069692:0.355719 105.081729:0.030975 105.427148:0.022716 105.754944:0.031787 106.041161:3.313902 107.012530:0.019580 107.045056:0.037979 107.048986:1.826343 107.085370:0.018100 107.582642:0.024984 107.925225:0.021464 108.020480:0.726080 108.044125:0.017554 108.363179:0.016304 108.995317:0.050023 109.028303:0.313282 109.064459:0.124159 109.078440:0.015548 109.623225:0.015314 109.630415:0.033405 109.666167:0.027654 110.956879:0.053934 110.984476:0.014199 111.007522:1.123038 111.043859:0.117795 112.043060:0.013398 113.023184:1.220350 113.067367:0.019373 113.925102:0.060886 114.347234:0.015713 114.748008:0.017848 114.819013:0.014217 114.947888:0.239311 115.054053:0.040105 115.379538:0.045809 115.919491:5.428841 116.401802:0.015733 116.919698:0.277672 116.927346:2.927619 116.932071:0.046736 117.033313:0.195764 117.069814:0.142141 117.598732:0.023783 117.917842:0.016629 117.927562:0.162613 118.279100:0.024332 118.464427:0.025496 118.726571:0.018598 118.925765:0.018116 119.012958:0.022272 119.049014:3.609988 119.433830:0.021299 119.580912:0.031292 120.052267:0.038198 120.147740:0.018209 121.023742:0.013394 121.028262:2.104942 121.060435:0.041667 121.064655:4.302958 121.682061:0.025351 121.922782:0.018846 122.068097:0.045637 122.363633:0.030110 122.974607:0.315071 123.007549:0.034604 123.043993:1.731978 123.927647:0.029291 123.944897:0.023330 124.047626:0.024026 124.119820:0.015276 124.685263:0.022443 124.770565:0.026503 124.990379:0.147571 124.995971:0.012179 125.303400:0.020437 125.889848:0.012134 126.928741:0.035701 127.111890:0.141861 127.417787:0.031934 127.771004:0.026495 127.819602:0.020994 127.825509:0.065006 128.373341:0.023056 128.538561:0.027347 129.018263:0.028139 129.662207:0.025723 130.041289:0.956084 130.565487:0.044198 130.942691:0.843055 131.049138:0.237121 132.031627:0.013291 132.057002:0.024449 132.137616:0.026015 132.553645:0.020426 132.790064:0.020943 132.922239:0.013811 132.980675:0.017707 133.028690:0.043788 133.064803:0.679731 134.036195:0.839369 134.428454:0.024440 135.044178:0.708360 135.080455:0.134106 136.075901:0.014264 137.023139:0.019505 137.060500:0.031035 139.002539:0.062988 139.039118:0.018140 139.075533:0.051610 141.018280:5.887897 141.803978:0.018726 141.922651:0.026964 142.021792:0.021096 142.348587:0.027192 142.943020:0.152688 143.049267:0.928324 143.928805:0.025196 145.028649:0.130215 145.064927:1.027323 146.035168:0.029510 147.044215:1.677617 147.080947:0.030233 147.861754:0.015649 147.920697:0.016989 147.945481:0.134138 149.008619:2.857589 149.014967:0.024694 149.059848:0.791416 150.007938:0.041892 150.031199:0.019582 150.820655:0.012955 150.896365:0.026032 150.987846:0.208545 151.037825:0.015972 152.162840:0.032110 152.785759:0.019878 152.916563:0.099649 152.967179:0.076813 153.018683:0.031880 153.464212:0.016460 155.987921:0.030018 156.894132:0.048807 157.065067:0.075955 158.036464:0.219900 159.043718:0.045147 159.892562:0.044174 160.891981:0.052404 161.023577:0.339352 161.059761:0.160845 161.294690:0.033072 162.892545:0.262770 163.039792:0.021568 163.075599:0.025167 163.167392:0.016690 164.930622:0.129533 165.054880:0.040522 165.176393:0.030282 165.285965:0.028541 165.357938:0.017590 165.956592:0.013905 166.436374:0.030444 166.660035:0.024727 170.003502:0.087413 170.167409:0.032103 170.388358:0.020914 170.889365:0.054368 171.044461:0.017174 171.886895:0.016402 172.312678:0.042053 173.060906:0.023196 173.117640:0.038584 174.031444:0.030814 174.131365:0.026607 174.991610:0.138596 175.039100:0.053259 176.034641:0.073005 176.271163:0.031507 177.054412:0.036922 177.269537:0.018566 177.451340:0.024767 178.315413:0.035556 179.472173:0.016453 179.881732:0.021836 183.011355:9.359119 184.000884:0.318844 184.015035:0.167251 184.998976:0.031210 185.007204:0.020603 185.060638:0.020132 185.892432:0.020836 187.039224:0.027020 187.052314:0.017331 194.820635:0.018121 196.477210:0.023554 197.027136:3.943346 199.006668:0.040287 199.850342:0.367826 199.876307:0.095043 200.024240:0.039420 200.759485:0.033303 200.850815:0.031970 201.054801:0.015976 202.902266:0.017838 203.658353:0.027901 204.016802:0.106371 205.860341:0.018195 206.996346:0.161833 208.084751:0.021856 208.975727:4.555054 209.976245:0.279944 210.954851:0.111187 210.972890:0.040716 211.024835:0.092602 211.042691:0.494908 212.443494:0.022205 212.774768:0.022316 214.112610:0.021823 216.183153:0.020334 216.501714:0.034185 216.656504:0.022561 218.687330:0.025521 220.019386:0.041574 220.507366:0.030912 220.889907:0.098946 220.904081:0.087737 220.923120:0.110317 220.939031:0.205320 220.953277:0.099630 220.972490:0.137137 221.155925:0.040119 223.027859:2.747732 224.028085:0.070116 225.007523:0.442121 225.058678:0.695722 226.477343:0.029261 226.875449:0.019494 229.180288:0.079931 233.027547:0.049782 235.353177:0.023835 238.762514:0.015450 239.074590:1.814884 242.962166:0.022458 243.102208:0.021575 246.720513:0.013017 250.895942:0.033140 250.942275:0.038878 253.090478:1.386827 253.454830:0.027899 254.093159:0.018537 257.708354:0.023847 260.052536:0.031814 261.016735:0.025666 266.963840:1.650088 267.106282:0.070623 267.964163:0.059238 268.943341:2.635434 268.959482:0.022234 269.155182:0.022939 269.701494:0.015296 269.943882:0.090356 270.185033:0.030366 270.922826:0.722740 272.901542:0.098465 274.881846:0.026220 278.928209:0.020920 279.485894:0.034719 280.906539:0.073036 280.941419:0.023429 282.167065:0.017980 282.886341:0.021902 282.995121:0.664690 283.994613:0.017808 284.094953:0.032234 284.973005:0.038896 286.384848:0.015024 286.983808:0.018930 287.805805:0.032332 287.885997:0.037297 289.054408:0.066883 289.141890:0.017125 291.344982:0.030532 292.005424:0.021400 298.917013:0.109838 300.895693:0.079386 303.625255:0.023614 304.390454:0.022561 309.153116:0.028771 309.820862:0.044423 311.168772:0.026199 312.003854:0.018367 312.170882:0.028238 337.183429:0.016143 338.022350:0.029378 342.868772:0.016829 342.962051:0.064106 345.368151:0.036152 364.343700:0.019476 370.793868:0.027413 372.061941:0.018111 376.553722:0.025230 379.748082:0.031845 381.696889:0.025008 386.356340:0.032556 400.291999:0.025033 407.061422:0.015129 412.917847:0.018043 417.254447:0.022689 \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MS2_annotations.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,158 @@ +id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,peak_id +C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.5232473824191379,,0.9997594969319,0.3180838666706876,,1 +C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.5232473824191379,,0.7,0.3180838666706876,,1 +C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.5232473824191379,,0.7,0.3180838666706876,,1 +Unknown,Unknown,,,,,,3.0,,0.7,0.04574839998793704,,1 +C00148,L-Proline,C10H19N2O4,2M+H,231.13393306728,1,35;55,-1.1247473555160623,,,0.3145378636708285,,501 +C00763,D-Proline,C10H19N2O4,2M+H,231.13393306728,1,,-1.1247473555160623,,,0.3145378636708285,,501 +C18170,3-Acetamidopropanal,C10H19N2O4,2M+H,231.13393306728,1,500;560,-1.1247473555160623,,,0.3145378636708285,,501 +Unknown,Unknown,,,,,,3.0,,,0.05638640898751447,,501 +Unknown,Unknown,,,,,,3.0,,,1,1,2 +Unknown,Unknown,,,,,,3.0,,,1,1,2407 +C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-2.171278112469359,,0.9993295149795818,0.10654352762185176,,3 +C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.8402482064054789,0.10654352762185176,,3 +C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.23090277832417302,0.10654352762185176,,3 +C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3 +C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.9983086298179682,0.10654352762185176,,3 +C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3 +C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3 +C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3 +C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-2.171278112469359,,0.7,0.10654352762185176,,3 +Unknown,Unknown,,,,,,3.0,,0.7,0.0411082514033339,,3 +Unknown,Unknown,,,,,,3.0,,,1,1,2015 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.2505435832647704,,0.9992403518152405,0.45629284154229943,,4 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.2505435832647704,,0.7,0.45629284154229943,,4 +Unknown,Unknown,,,,,,3.0,,0.7,0.08741431691540112,,4 +C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,120;160,-0.9418144439136233,,,0.2401062666341187,,999 +C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.16523319619995,1,,-0.9418144439136233,,,0.2401062666341187,,999 +C03263,Coproporphyrinogen III,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999 +C05768,Coproporphyrinogen I,C36H46N4O8,M+2H,331.16523319619995,2,,-0.9418144439136233,,,0.2401062666341187,,999 +Unknown,Unknown,,,,,,3.0,,,0.03957493346352525,,999 +Unknown,Unknown,,,,,,3.0,,,1,1,2582 +Unknown,Unknown,,,,,,3.0,,,1,1,2954 +C01957,Secologanate,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386056,4398 +C09800,Swertiamarin,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386056,4398 +C11673,Geniposidic acid,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386056,4398 +C16963,Gardoside,C16H24O10,M+2H,188.06792445238,2,,-0.7441586885047832,,,0.20278817258173704,0.19886533036386056,4398 +C00079,L-Phenylalanine,C9H11NNaO2,M+Na,188.0681965981,1,120;160,-2.1912163112556495,,,0.07890449704227288,0.09672265812976097,4398 +C02265,D-Phenylalanine,C9H11NNaO2,M+Na,188.0681965981,1,,-2.1912163112556495,,,0.07890449704227288,0.07737812650380878,4398 +Unknown,Unknown,,,,,,3.0,,,0.03103831558850615,0.030437893910988004,4398 +C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.2116597442118062,,,0.08938513749355873,,5 +C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.2116597442118062,,,0.08938513749355873,,5 +Unknown,Unknown,,,,,,3.0,,,0.016763487570854132,,5 +Unknown,Unknown,,,,,,3.0,,,1,1,2169 +C00123,L-Leucine,C12H27N2O4,2M+H,263.19653332512,1,70;110,-0.6839950273744673,,,0.08968478708873068,0.10964755446662842,2262 +C00407,L-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C01570,D-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C01933,L-Norleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C02378,6-Aminohexanoate,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C02486,(3R)-beta-Leucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C06418,D-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C08263,beta-Alaninebetaine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C16647,"N,N-Diethylglycine",C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C21092,D-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +C21096,L-allo-Isoleucine,C12H27N2O4,2M+H,263.19653332512,1,,-0.6839950273744673,,,0.08968478708873068,0.08771804357330275,2262 +Unknown,Unknown,,,,,,3.0,,,0.01346734202396253,0.013172009800343897,2262 +C01877,4-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +C01879,5-Oxoproline,C5H8NO3,M+H,130.04986908874997,1,50;90,-1.0894955217565612,,,0.10897775351467592,,6 +C02237,5-Oxo-D-proline,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +C05131,(1-Ribosylimidazole)-4-acetate,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6 +C16744,Spongothymidine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6 +C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H16N2O6,M+2H,130.04986908874997,2,,-1.0894955217565612,,,0.10897775351467592,,6 +C22141,L-beta-Ethynylserine,C5H8NO3,M+H,130.04986908874997,1,,-1.0894955217565612,,,0.10897775351467592,,6 +Unknown,Unknown,,,,,,3.0,,,0.019200218367916987,,6 +C01877,4-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C01879,5-Oxoproline,C10H15N2O6,2M+H,259.09246217749995,1,50;90,-0.5572431507691273,,,0.10934932622184204,,33 +C02237,5-Oxo-D-proline,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C04282,1-Pyrroline-4-hydroxy-2-carboxylate,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C05131,(1-Ribosylimidazole)-4-acetate,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C16744,Spongothymidine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,C10H15N2O6,M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +C22141,L-beta-Ethynylserine,C10H15N2O6,2M+H,259.09246217749995,1,,-0.5572431507691273,,,0.10934932622184204,,33 +Unknown,Unknown,,,,,,3.0,,,0.01585606400342151,,33 +C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.4319880038362247,,0.22472027286945603,0.10853687713038368,,8 +C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7166018971418139,0.10853687713038368,,8 +C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.9998190306618044,0.10853687713038368,,8 +C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8 +C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.2683728290855617,0.10853687713038368,,8 +C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8 +C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8 +C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8 +C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.4319880038362247,,0.7,0.10853687713038368,,8 +Unknown,Unknown,,,,,,3.0,,0.7,0.02316810582654676,,8 +Unknown,Unknown,,,,,,3.0,,,1,1,3044 +C08307,Hordatine A,C28H40N8O4,M+2H,276.15807686923,2,,-0.6031662439992381,,,0.8001426388917695,,9 +C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",C14H23NNaO3,M+Na,276.15701160443,1,,3.2542920594118643,,,0.08245153058258288,,9 +Unknown,Unknown,,,,,,3.0,,,0.11740583052564758,,9 +C08307,Hordatine A,C28H39N8O4,M+H,551.3088777384601,1,,-1.0501163385127417,,,0.8525755147970528,0.8525755147970528,1330 +Unknown,Unknown,,,,,,3.0,,,0.1474244852029472,0.1474244852029472,1330 +C00082,L-Tyrosine,C9H12NO3,M+H,182.08116921767,1,50;90,-1.127066960830867,,,0.12225722517881775,,10 +C03290,L-threo-3-Phenylserine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C06420,D-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C19579,gamma-Hydroxy-3-pyridinebutanoate,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C19712,N-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C20807,3-Hydroxy-L-phenylalanine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +C21308,(S)-beta-Tyrosine,C9H12NO3,M+H,182.08116921767,1,,-1.127066960830867,,,0.12225722517881775,,10 +Unknown,Unknown,,,,,,3.0,,,0.021942198569457998,,10 +C00123,L-Leucine,C6H14NO2,M+H,132.10190466256,1,70;110,-1.1934919516598708,,,0.08939961938581567,,19 +C00407,L-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C01570,D-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C01933,L-Norleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C02378,6-Aminohexanoate,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C02486,(3R)-beta-Leucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C06418,D-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C08263,beta-Alaninebetaine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C16647,"N,N-Diethylglycine",C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C21092,D-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +C21096,L-allo-Isoleucine,C6H14NO2,M+H,132.10190466256,1,,-1.1934919516598708,,,0.08939961938581567,,19 +Unknown,Unknown,,,,,,3.0,,,0.01660418675602744,,19 +C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.7084794667090921,,0.7,0.31732884449735516,0.4834012141941518,90 +C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.7084794667090921,,0.7,0.31732884449735516,0.2417006070970759,90 +C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.7084794667090921,,0.5843178670387522,0.31732884449735516,0.2017571188584784,90 +Unknown,Unknown,,,,,,3.0,,0.7,0.048013466507934414,0.07314105985029414,90 +C00183,L-Valine,C5H12NO2,M+H,118.0862545981,1,40;70,-1.168621195337573,,0.8378574559502331,0.10889306818646385,0.14423999689377573,598 +C00431,5-Aminopentanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.9997922884476437,0.10889306818646385,0.13769410112039374,598 +C01826,L-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.861580765637193,0.10889306818646385,0.11865923596113684,598 +C00719,Betaine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7239471642986,0.10889306818646385,0.09970396371183239,598 +C01799,D-Norvaline,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598 +C03571,2-Amino-2-methylbutanoate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598 +C06417,D-Valine,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598 +C07457,Amyl nitrite,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598 +C15987,4-Methylaminobutyrate,C5H12NO2,M+H,118.0862545981,1,,-1.168621195337573,,0.7,0.10889306818646385,0.09640589540246598,598 +Unknown,Unknown,,,,,,3.0,,0.7,0.019962386321825242,0.017673225300531382,598 +C00763,D-Proline,C5H10NO2,M+H,116.07060453364,1,,-0.6585098810914435,,0.7,0.31755854037471093,0.532711822955675,992 +C18170,3-Acetamidopropanal,C5H10NO2,M+H,116.07060453364,1,500;560,-0.6585098810914435,,0.7,0.31755854037471093,0.2663559114778375,992 +C00148,L-Proline,C5H10NO2,M+H,116.07060453364,1,35;55,-0.6585098810914435,,0.31942660687310853,0.31755854037471093,0.12154452146279955,992 +Unknown,Unknown,,,,,,3.0,,0.7,0.04732437887586711,0.07938774410368793,992 +Unknown,Unknown,,,,,,3.0,,,1,1,2759 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.8260653495714844,,0.7,0.46350041197047365,0.8520902975531525,3460 +Unknown,Unknown,,,,,,3.0,,0.7,0.07299917605905273,0.13420028988724103,3460 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.8260653495714844,,0.02252481648783465,0.46350041197047365,0.013709412559606561,3460 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-0.9440763195286457,,0.7,0.46189826833360753,0.8579058992719889,3512 +Unknown,Unknown,,,,,,3.0,,0.7,0.07620346333278501,0.1415363624852028,3512 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-0.9440763195286457,,0.0009101622224469209,0.46189826833360753,0.0005577382428083698,3512 +C00082,L-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,50;90,-0.7813063051271507,,,0.12262419566264932,0.1487210449495498,3849 +C03290,L-threo-3-Phenylserine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849 +C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849 +C06420,D-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849 +C19579,gamma-Hydroxy-3-pyridinebutanoate,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849 +C19712,N-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849 +C20807,3-Hydroxy-L-phenylalanine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849 +C21308,(S)-beta-Tyrosine,C18H23N2O6,2M+H,363.15506243534,1,,-0.7813063051271507,,,0.12262419566264932,0.11897683595963986,3849 +Unknown,Unknown,,,,,,3.0,,,0.019006434698805603,0.018441103332971248,3849 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,,-1.104836161281323,,0.7,0.45924063672251225,0.8447405025796267,3897 +Unknown,Unknown,,,,,,3.0,,0.7,0.08151872655497557,0.14994790210891099,3897 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.08625459809997,1,120;160,-1.104836161281323,,0.008802979629056072,0.45924063672251225,0.005311595311462173,3897
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MS2_fragmentation_data.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,14 @@ +id,spectrum,ev +1,51.3066132836457:0.884272376680125 59.9653224110774:0.166663227329473 70.0660655040174:100 70.0850069390593:1.00611899777559 78.0933845254339:0.481097166243338 93.0520161150226:0.029649090172798 110.270322106491:1.0921492738387 115.999010107813:0.989974707817183 116.027792798298:0.251273484648731 116.070742032373:47.3219101599618 117.073847213981:1.49470646616115 123.482225727083:0.380234131070709,35 +1,51.3066132836457:0.884272376680125 59.9653224110774:0.166663227329473 70.0660655040174:10 70.0850069390593:1.00611899777559 78.0933845254339:0.481097166243338 93.0520161150226:0.029649090172798 110.270322106491:1.0921492738387 115.999010107813:0.989974707817183 116.027792798298:0.251273484648731 116.070742032373:100 117.073847213981:1.49470646616115 123.482225727083:0.380234131070709,15 +90,62.4153253406374:0.743812036877455 63.9329138950766:0.370051526970797 63.9984896871737:0.863891070184216 65.8509750108528:1.26335396364047 66.6568118445493:0.00234063964290013 67.0551126424824:4.0325642119376 67.2296131657947:0.579336813927861 69.0343102040236:8.35310204901879 69.0705073874934:2.84312450429346 69.0763930577995:0.375889028466692 69.2936038273074:1.01022740225651 70.0657628321569:0.646508883746078 70.1741545092495:1.30823744577063 71.049545456042:18.2968537711696 71.0862231460584:5.23923223055332 71.245257131406:1.14001877958131 71.3754647321085:1.89530662554284 72.0530460933792:0.741474293395467 72.0552557007073:0.943889885342453 73.0289818760006:9.67338332162294 73.0476033620165:19.7297109417187 73.0652746203826:0.747470177163497 73.3405068835315:0.760056992910076 73.8949759303286:0.014726288100313 74.0471147605952:2.59632211648572 74.0507594925226:0.29780289826491 75.0447305471487:4.03185304543101 75.6624811102692:1.01162963259867 76.0764207333604:1.77784694840355 76.3217994817913:2.31101507045768 78.0681143581298:2.15981542822262 78.7582956980883:0.743744441440855 79.0217856852656:3.85192332737759 79.0548692018631:1.55684486136593 79.3945975086842:1.13971253544103 81.0009233930696:0.060330526099909 81.0342758687139:1.84031668013851 81.0704574110105:8.824015422972 81.9760833487476:0.113119565555099 82.0738794308469:0.181774453562184 83.0496503761124:12.8654049137297 83.0861239649633:4.78091439911857 85.0291694509046:50.6737428891152 85.065489940286:3.32778529971538 85.101707420319:3.11420069417188 86.0327300765454:0.692375138240155 86.0683931258043:0.211863740281157 86.0970082453373:0.8846873517956 86.7944670709333:0.223127295218045 87.0445762114046:9.50535975001566 87.0475708116235:0.742457715580511 88.0762108081509:1.66768047817927 89.0601660708434:18.2018044522078 89.7499927743077:0.244966819307271 90.0636308794077:1.09268774174174 90.2613135009515:2.05560877015895 90.6211204437313:0.450601682046279 90.7690257165088:0.649693345574339 91.0349130335033:0.642068883136387 91.0577718477533:100 92.0575330212221:7.1070147812926 92.0608730985335:3.34609354778364 93.0372978676291:2.8217254696165 93.0546740130422:7.23810783457718 93.0705565000871:2.12056295412902 95.0495346276696:2.901056689683 95.0860437922685:17.3198979993158 95.3174249549495:0.635271974338855 96.8480287261495:1.68239171215999 97.0288237622799:25.2689395266338 97.1017755521257:2.02237730179238 98.0321729846947:2.39973397612691 98.1732109385133:1.45224258864287 99.0446369709901:0.640146030428464 99.0809102462065:1.04220104162904 101.060126588393:2.86752175559697 101.808020869408:1.93784731935509 103.039354852042:1.54052536578152 105.070192167227:3.15712604336895 105.073499960915:4.60412061177369 106.073420498574:0.599865162523341 106.077071953673:1.74758712152877 106.086657377752:0.936159716698172 107.049550273367:1.61574365751468 107.052792327663:1.55240844696056 107.086007634017:7.39383614068211 109.028586015629:2.09323283510923 109.051848847538:0.398092311968033 109.064848369364:0.837048536067041 109.101479276832:13.5128425150239 111.04435461327:11.7278346213683 111.080877502984:1.47857617183274 111.117134777802:1.7940453089259 111.827836225532:0.108998528666744 112.03967936655:1.9019669599332 112.047728777681:1.51493557963799 112.687720724834:1.9264185433998 113.023907925873:0.743029731337972 113.059961051497:3.73887959049792 115.039200022973:14.8947405305566 116.042702662903:0.138723242655725 117.055184776529:0.171789815995875 117.091098117627:0.282267820700384 117.670642408281:1.01376307199134 119.085550792516:4.7758769164879 120.089487808288:0.750614638040067 120.760544279685:1.7465029343599 121.02850162495:4.80555075564451 121.06509960084:2.99260315635827 121.101655408065:9.41058222132334 121.310337671862:0.231656125542215 122.525889242341:0.27848394420648 123.044447228659:4.73513059453383 123.080490835825:2.19840836373259 123.0919161162:0.556158652190654 123.117249585569:6.68075116909802 124.120316535846:1.63112270460247 125.060004766459:0.3357441489755 125.096238938605:0.315302313725523 127.039259146021:2.70721226949389 127.775815613533:1.74910946177504 129.054729392364:19.1595062382647 129.244378440333:0.883912723873313 130.05789502902:1.03238707273457 133.049648912765:2.02861848869481 133.086072357669:7.37306433712728 133.101033539294:5.4887272105249 134.104723453152:0.391724951928147 135.044548957617:0.581786768951467 135.080636058459:3.1732341057816 135.116587837739:10.2224441893676 136.120584954627:0.146615783070985 136.542263278842:1.33906593006242 137.059809857065:5.34239614038039 137.132472764605:9.65418492800801 139.03922463296:1.68541390107302 139.112036264927:0.0746921150476526 140.034225858868:20.7869950714033 140.554281797062:0.0765392281763753 140.6026398648:0.481119312454032 141.018524756617:20.1869231817879 141.037074287183:1.1351668993878 141.054752066221:1.28076596374559 141.090671096619:1.2622796080433 141.541393707482:0.653310734145642 143.033808192491:2.40910360332061 145.028659386032:0.230465470355954 145.100833606758:3.41657246280892 147.044111379703:1.89540884683452 147.064762891401:6.00583056676907 147.080502262845:1.54144385323552 147.116681330991:6.66064573129499 148.120367673022:0.37789944766508 149.045136773194:13.4885139262391 149.059681254647:0.936898783642882 149.09604547336:1.2317241928536 149.131971738276:9.4447036317345 150.04430913711:1.73219630333483 150.431589650225:0.12303994088086 150.79334062841:0.900256959372691 151.041103169741:3.01286927351613 151.07555716667:1.87959920736478 151.101417892944:1.97101321717988 151.112007686284:0.975064478371406 151.147910910471:1.87705641295201 153.018269532426:7.19098281668309 153.054793018863:2.00123052489807 153.090268931128:0.868719937349539 153.89103516254:0.998719588900434 154.021611977788:0.802030750311083 154.527213204915:0.104884198184051 156.039563261682:0.233780694690685 157.049598879179:1.9219199055599 158.044791946679:2.58830457696708 158.996645485762:1.50557636934269 159.028633031349:4.43107249603079 159.117244806879:3.67160655635785 160.119787129326:1.35713367608235 161.011891618466:0.370031379900139 161.059824915182:2.18089264633791 161.095606249203:1.10678125979756 161.131921581075:6.44899654155029 163.039187597811:1.07455030769243 163.060743641603:2.57132198454382 163.075428034732:0.625415024587209 163.111853807565:1.67733511884069 163.14811087559:5.54788074699795 164.151209394357:0.978002570870082 165.090768544872:0.521979715168969 166.673376857517:1.44076545942946 167.055862572982:50.5954956529471 168.054590005087:4.62330994733248 169.052267568838:6.07749572704771 170.996734277347:0.600285729373968 171.065259906774:0.638300870874542 172.108737054716:1.12999088202966 173.080503252509:0.670456380814422 173.132236651504:2.26386676520587 175.039334493762:0.584659064593416 175.074844264606:0.959751415066744 175.111714289366:0.294948555704016 175.148626041853:5.53711296292072 176.055695042417:5.75621355016648 176.151809493951:0.48061741895747 177.00722230567:2.13444446387069 177.054450850767:13.542577587977 177.112554291313:0.446707215929771 177.127004948115:1.34316060521602 177.164010107242:8.25201555144366 178.058039604669:0.98015600005583 178.16741152702:1.55517996698809 179.033454078621:0.459016286325714 179.179509401175:2.46831972630823 181.049518403445:1.54173253134228 181.070676073483:4.56823001440661 183.029315825676:1.80738165564834 185.012305730682:2.31067091174699 185.132040579601:0.485504300072425 187.148246362165:4.2966592369382 188.152379418015:0.850079413991564 189.007314397237:0.374435852090912 189.111572789683:1.92898672906219 189.164037766882:9.04867920764293 190.167333766772:0.0269072537483084 191.034022154422:1.56646972472455 191.179731144423:8.77536730492739 192.183238790825:0.0549426355073164 192.33592546372:0.385947667586788 193.086741417637:0.701568895748934 195.029472946125:1.0802784280777 195.064574554111:0.414432734402076 197.131516828836:0.680204693016791 197.853236493928:1.32972053811584 199.060662508539:1.02962785395688 199.075787385157:3.2271683826974 199.133323085842:0.382620467702317 201.163541828684:5.39140962109696 202.166985997961:1.12389707232108 203.023365886555:0.184805949988229 203.070002039218:1.1560966612926 203.127656048445:0.996034989164878 203.180125515716:8.66613995233681 203.265342183884:0.301140857007129 203.40747133113:2.07578182676902 204.183150385945:1.40586811400868 205.08628141665:1.00834724130239 205.15917793779:0.67495368751124 205.194761361845:5.32868150637616 206.198206310429:1.31247663719498 207.06516248487:0.0320912528092559 207.116011840057:0.490006689260394 215.18013456595:5.13624864587827 216.084351708264:0.338402110801714 216.182706710452:2.01136971514326 217.071393595105:1.07330847967094 217.15853998677:0.811093815482521 217.195628057559:5.27079316534366 218.19790326448:0.333813111902289 219.017870935239:6.80233426590761 219.028707443577:1.56784797392632 219.050207992341:1.37091734932573 219.06415955561:1.99074898154112 219.174080510575:2.35030615237096 219.211167838079:2.46369438324218 221.083683916209:2.76634037410115 221.190081501722:0.979282864702794 222.084787258063:1.37956447174786 223.062936268052:4.57922395142579 223.081686472221:0.22215754018695 224.064972577039:1.42649367709437 225.042577437566:14.1111732978428 225.061992312166:0.216707462949456 225.075663584677:4.42922788368233 226.042896597406:3.20134402967773 227.021579401359:0.925703378169201 227.039263651569:1.94150188592641 229.018919516353:0.73924438790944 229.143211265221:2.58864941739158 229.194785267786:6.65870856980636 230.197688843084:0.666116222174456 231.0546574453:1.93476751592811 231.065597172075:12.1206496881889 231.084858270503:0.0210788398950699 231.211352498886:1.14955577676898 232.068115165759:0.0391521842484059 233.080350385342:5.29185716106507 233.190239133758:2.39442662037477 234.221405093081:0.75180563203738 237.015518868148:1.78058033936075 237.028261193971:9.40302441507876 237.078730732552:11.430823302304 237.091150112203:0.283998696544133 238.079657460223:1.09995668607889 239.07740653523:2.6189986808844 239.095055675416:14.3102609854876 240.082633366734:1.55288406109271 240.095157138356:3.01556004833986 241.071309889133:0.625782321668255 241.091495211471:3.56635214525953 241.194408611728:0.444835902254794 242.091494659676:1.21624772688217 242.523782969543:1.72989023464732 243.017298081784:1.33274530336901 243.052088205935:0.136003858236958 243.06504266582:3.66241130525652 243.086810863101:0.871691256814828 243.210694641:2.1776238018129 244.128375098459:0.567907895617214 245.080715290691:3.45264578341399 245.137694886441:0.694977516152574 245.190385038686:1.03727198468487 247.012970172744:1.18023879474151 247.205400238263:3.29374563804294 251.042856920575:1.09722181966709 253.073917962291:2.7165753897473 255.103951239292:0.0801200919609327 255.210780304653:4.21746477108949 257.226540276549:1.96905907150028 259.169511458715:0.599050883278484 259.206239617255:0.452827741586566 260.020284886254:0.629001294830155 261.029123816019:15.1791505494015 261.043820488874:1.07911623962556 261.220977262018:0.254535995783477 265.085358205665:0.340785856775028 266.999687948837:0.632034953987119 268.979039913463:2.01580711598262 269.064645356668:2.11628253516538 269.081412956289:1.01869044082324 269.226727258559:1.54632392463076 271.205129662892:0.464337962207798 273.027082713059:2.62254071689758 275.006708025984:0.463998196765572 275.237180246533:1.33951504585018 277.216003462899:0.997867799887536 278.030584879123:1.24900842650136 279.001635424511:2.16101541260466 279.037969626292:22.4189756068485 279.055424948653:0.422293660454857 279.105819724187:0.080228319189713 280.042243476414:2.2760021297837 281.050802118178:0.946697685952997 282.051025704891:1.65708964399542 283.030387097638:1.31939594061227 283.059916938383:1.08322398922864 283.1697730385:2.25954710535166 283.242725863312:0.672117438861058 283.263569664157:4.21148314042989 284.030199701556:0.795499251639551 285.010071750417:13.8609331544949 285.025988500515:0.614477456483756 285.075761602606:1.44039522223084 286.009608790819:4.69993888274555 287.005604038177:4.61431321994504 287.236427646321:0.511849823099931 288.007879765968:2.8603226393809 289.022513046324:3.11633865355679 290.027122924566:0.0714561753603405 291.038884712425:0.59793824804841 291.231293177414:1.61007117690964 293.018081431528:1.3451355008672 293.053700399296:1.23169130783305 295.059880402886:1.05985548102583 297.028333385396:1.44886416918233 297.046104632251:0.467124803807736 297.075757530841:4.28754592725358 297.111892666503:1.37269427253818 298.079382429062:0.355246725680519 299.061859255151:28.3220256035084 300.061427497957:10.5810277049913 301.023618802868:0.0404888741708514 301.058683121437:8.31730558376968 301.253491043488:0.810457330510836 302.058310542255:1.72719853857879 303.020411799627:3.09851986165389 303.038535096956:1.23528710499019 303.67528103828:1.6861319150369 304.019668066129:0.807597864653128 304.089925438062:0.457740293456612 305.016423150099:0.509297356933486 305.084515070042:0.138388726012173 307.032955085341:1.0984966787751 309.111808371956:0.944222952095583 309.256916870548:0.990157715604005 311.055890439211:1.99851095669188 311.095478098668:0.402600055615816 312.096173891149:0.552116902922723 315.087268346998:0.420664468730981 317.018031968923:2.30154487128143 319.033640469288:1.5491100473919 321.049269997624:0.326348792176961 323.055984045703:0.278818661712506 323.0898538648:0.436230848916561 324.986659888845:0.481174818292462 325.107262004243:0.0234233104974212 327.091917192848:0.136776094822744 335.027769185468:22.2684813325766 336.032367382182:1.41761891536101 337.106690301384:17.3381488303505 338.110369078561:3.0396413917427 339.086087717648:1.69677742336119 341.018811818759:0.804433813762071 342.996904802778:1.43413739869415 344.976052662952:6.76268638537774 345.976378685519:2.8006479888229 346.973518690001:2.5663076600497 349.106881669475:0.98926307836641 351.12284892704:0.884755821718055 353.040196700595:0.594039561469068 353.319759770459:0.563117781116293 355.046955421786:1.44994925855616 355.068899071271:6.1106233375186 355.117364688102:0.487112920827431 356.070384930578:2.61790301015852 357.012323738787:1.90238294919639 357.065667670612:1.72829774328168 358.069817016904:1.61913353659411 359.029290117382:15.7387690468273 360.028335021992:6.11558953271741 361.026325137445:6.80690805610494 363.022224816522:0.282120970152324 363.122544782329:0.0736034324251747 367.044657822406:1.34440709817729 371.065024040078:0.137737974145083 373.080668384696:1.31667335002166 375.082624516191:0.716923160483611 376.496318380431:0.566652298186027 377.038095646438:2.24593568471654 378.042679058708:0.0948634893041225 379.118358675165:0.185352790349072 391.117576070036:0.915497879569202 393.059564659468:1.78128051209177 395.050567540709:0.475185074279034 402.982790380126:0.0477243656915923 406.357339480292:0.620634704845289 407.366792986407:4.04582455758567 408.370387254058:2.00438022104291 418.995732368741:6.60231383689651 419.994882496188:3.91513892920235 420.993851978836:2.86669220132676 423.361910757096:2.96112789537668 424.364116896946:0.271989834530444 425.379254855567:4.73300405665153 447.346505746053:8.50306089818743 448.350277925856:2.62114443766964 457.161028291397:1.65464740107117 460.949324830345:4.08537240663298 461.951116965262:2.41543552745871 462.948357464694:3.59289492833592 463.949894181417:1.83714363265851 464.948356035912:0.445410104690974 473.361368546652:0.777655984671102 477.000200848833:2.65494512040048 478.962457911547:2.79025168257832 479.962271285535:4.10870002032936 480.959302662211:2.58624904554283 481.96021905379:1.92043920459946 492.886004635289:0.135882338519459 515.299453218054:0.855893154008358 534.969653245019:2.02013075304763 535.970231009938:1.02036558472822 536.969529876058:1.4863728064188 537.968952888514:2.09474134079965 539.05914219621:0.760082026649193 545.350311113529:0.551853707911367 551.883957577047:0.335246726129363 552.981458159545:1.95743451896892 553.3572091599:0.83227733623982 553.980981491712:1.4629152715569 580.900516278082:0.0902885237356204 594.936232823171:3.83898010342289 595.727032974104:1.5382350885637 595.937542145308:4.82529835446379 596.933369859039:13.8600324717184 597.936348499505:5.6608165907227 598.934500143834:2.57696541241157 604.494928779425:0.539577376596614 612.947312943375:1.62102038641119 613.946449312816:2.69686067727441 614.947165080332:2.15825001919527 615.946366196746:1.72515876009797 616.941936490107:1.57703905312889 627.387239842894:0.815754033385558 653.927320374981:0.561823981542654 667.389273729554:0.608105166681999 668.960633803334:2.10538845390188 670.955258090154:2.80057566779197 671.951917812593:1.47031738617995 672.958725694866:0.581123430515887 685.397015628811:2.6574815395918 686.402227755064:0.940274777120167 703.408068241306:2.58204436057963 708.348981755011:1.06977708522492 709.437875332119:0.44633108077159 710.440380458293:1.28011325894406 713.395780313826:1.00514096858408 714.394191580196:0.62743945012607 759.398130518589:0.293690162031615 773.411799499207:0.675619337712769 797.599689344256:0.804402255702699 805.10695853118:1.7733639975614 840.931385311461:1.50222983575922 849.999162224943:0.254698527029122 852.210100268448:0.283959724268468 895.632420262898:12.127408614677 896.636024488571:11.8431442338662 897.491104642972:10.3343023503595 897.600359203663:39.9910989389548 898.49508661582:5.05434815974651 898.602719230003:18.9917369709359 899.587570403989:13.046858458278,35 +992,50.983321052233:0.973529955385613 53.0390068002042:1.62455283449822 53.5813620438782:1.14520418864956 53.6417440679552:0.351352605988196 55.0181994026531:1.48315486002379 55.0545548812207:2.61396880507147 56.0496748394976:0.663953878191482 56.2869774374362:1.45675987653312 56.7051543664483:1.48853618698396 57.0337755930112:8.8009867546148 57.0700606434277:10.5782881903176 58.0372427785212:1.31948978566051 58.0653166089634:2.35384519038193 58.0735511301366:1.31122327287586 58.2965389896505:1.17575425616101 59.0495272896537:3.99943615688326 59.0804376904573:1.29488806266059 59.1131042787671:0.183217557307367 60.0447013325364:0.639279654535064 60.0811979590162:1.00440576071827 61.0108561869688:10.4917167062614 61.0286395084297:3.0251932217702 61.7495513828388:2.0182642060498 62.0187223306657:1.45743325373955 62.3975261854024:0.22601663063285 62.9898706464358:1.27374411451854 63.0066468504001:0.324969371976206 63.0266223279955:0.955789968823375 63.9981219017111:3.49729085872797 64.0868969245653:1.29594641325149 65.0149017565298:0.393926205774043 67.0541878351303:4.03713646388308 69.0337291242896:36.4600045391559 69.0699805752528:8.1522955045916 70.0651860420675:1.18301937030315 70.4641165179693:0.354348371155917 71.0129075718091:1.59727621840692 71.0493458500617:3.64408311332792 71.085589725743:9.2142601118288 71.2327247391769:1.12283381085664 72.0809080848146:0.948010075827882 72.0890697632978:0.310134782719068 72.4153417913687:0.284182851582531 72.9371520477029:0.0193956167915329 73.0264525613382:0.74827333277404 73.0285765041418:5.48223105473238 73.0471027449151:6.10852561926041 73.0648636239277:4.53309439574274 74.0462680828796:0.627251423173892 74.0503835896061:0.597412826297988 74.0603205637795:1.23704162608867 74.0963783160206:0.894057460011725 74.5336156218668:0.266202648917775 75.0261688070224:1.2255180878665 75.0441902021616:2.46106343264718 77.005758827261:1.3062992480555 78.9668105968198:0.636164105582238 79.0213154116487:45.6717036091118 79.0542631962914:3.75492054105732 80.0120602702383:0.463791381781411 80.0245322949852:1.41319419502937 80.0494958652961:2.17687512742714 80.3043878254725:0.40050000345393 81.0006032816908:1.96331120414096 81.0171452501183:0.712435126834764 81.0336661182619:2.77115853481506 81.0525038899821:1.10818365978839 81.0699848237684:7.6084292382675 82.0292191687932:1.53449965221939 82.065481339577:2.61905763667789 82.0734781457252:0.772808612587916 83.0495391013791:2.93394270384066 83.0856885886846:6.45149772963684 84.0444587681921:3.60752621353315 84.0781007039431:0.506542673815431 84.0810316943899:12.0571545912944 84.1200682808357:0.292689657896432 84.2795431626659:0.488724994788579 85.0106138019922:1.33777950141366 85.028402052975:38.1099913488078 85.039836294005:2.26860764865325 85.0645943975961:4.66983371885608 85.0841509318616:0.840561529901409 85.1013963082783:5.75565426851055 86.0320165722476:0.49779611849659 86.0598540895801:1.34210223146544 86.0966021429106:25.9260162492882 86.0995094672539:0.801239508325174 86.1045133422453:0.163519992162443 87.0439920696356:54.446464526062 87.0999420722649:1.97354587107442 87.917928337528:0.986440097150164 88.0473713521322:2.04841798661792 88.0758861293787:2.4399366600131 88.112293712518:0.0178773797490557 89.0598154896538:28.5124238163942 89.2546762308223:0.754035362577858 90.948057181023:0.304419792115923 91.0389792596451:1.9651010081284 91.0545670340977:2.00415782769217 91.0571783833144:18.031772941793 92.057018286945:1.67749876582963 92.0607881121772:0.820747780506852 92.9827827255888:0.390199354787039 93.0543667831164:1.28034194006418 93.0701310644277:5.07413638521476 93.2131905844945:0.68623772327305 93.9407556465451:1.302113077017 94.073108584456:1.23527191579075 94.3768851123151:0.835098925560562 95.0162579021692:1.21995289585758 95.049135487299:1.14364801818202 95.0856373493217:8.1403286749751 95.7037565271519:0.795386192565899 96.0888075152243:0.608116104473979 97.0284957774866:37.4533689953608 97.0652592272414:2.10059202824181 97.0758860648872:0.810063781806099 97.101219425569:5.33922772962827 97.4672780375385:0.0951113014704291 98.0317322995772:1.70608866740876 98.0602617298285:2.02319894681579 98.0963169077653:3.3848503172916 98.1045609903718:0.346605171429609 99.044256432514:10.5285982039222 99.0806475421079:2.79264911138682 99.0921868846031:1.3885759732007 99.0994122203327:1.01534738341204 99.3485875600229:0.34483220000982 100.039424620038:16.0949232691141 100.04736111342:0.854945922558919 100.075767848498:16.669067183821 100.08353071536:0.629530150912093 101.042536053096:2.08227619863583 101.059666633365:4.07117436408636 101.079286741361:1.55934600426649 102.055166342839:1.10095734055296 102.09154278336:1.95953618912224 103.039054769265:1.69113435748708 103.050020228732:1.5324273034924 103.07518125801:0.0345112613837662 104.982761537105:0.669126518028329 105.055079385511:0.687618216216039 105.070079350293:8.56357339644887 105.911326618781:2.11877420970166 106.073516205483:1.211022964471 107.049248159555:11.7055367059393 107.070572734884:1.11285242450628 107.085539224098:5.05052897425048 108.044239359602:0.645819295180018 108.052550430847:1.40599012928657 108.080271303152:0.667350632693388 108.089052305919:0.958087113501117 109.028690146517:1.37296152748399 109.064613037729:3.36228222661254 109.101150541085:5.12937265898803 110.060188502323:0.809328914859501 110.104583463821:0.955194699361865 111.043930109722:2.60759801426595 111.048233725224:1.51577719196367 111.080669124089:2.52335879466519 111.116780423564:1.6252396364129 112.039841825693:2.76781838182681 112.075832505106:0.087074413578598 112.083564353972:0.895946544644718 113.023780772392:0.0997241069084926 113.042528527066:0.857298726998149 113.059888904524:1.61020150826974 113.096234698902:0.620105377475798 114.09146991296:2.48706799648652 115.039201675447:50.2249668404792 115.075087638988:1.20915090289893 116.042323934232:1.82598873496277 116.052616180326:1.72550808758342 116.070561317409:2.1726601972994 116.107318105026:0.610804755209157 116.767072159484:0.426830601397834 116.984777932366:1.35871254137512 117.054689828576:1.60058094587264 117.070100851358:0.776792023846211 117.091010430588:0.932806265942994 117.113200434113:1.78178513052869 117.935277105414:0.444797974114798 118.072937115672:0.747402513966507 119.049177296117:0.614518345813415 119.085834934008:11.073972422103 119.118021208856:0.136375551779537 119.871187070686:0.997082988931362 120.081027940904:1.25436625435727 120.088761726522:1.64295050498581 121.028399881681:1.98018031387619 121.064804177932:3.48020354739263 121.086159347952:0.0901259757633954 121.101454161616:5.39692801095423 121.337464802839:0.592293860139094 122.0319316538:0.11379224895384 122.104540819724:0.74444699564186 122.938994360343:0.0930651597326267 122.993083951849:0.267528159622293 123.044159116591:5.39826324744992 123.055393832464:2.06865157524449 123.080009103409:2.5640781478726 123.117090634079:1.1821741265741 124.047515906826:1.48658153258488 124.05215541:1.16774761058729 124.111841097988:1.44336209973101 124.120542721315:1.56309390363643 125.023451634504:0.861758583165522 125.05981799274:1.64344409608714 125.09602050873:4.08579540675483 125.132409519441:1.48425866131289 126.055170785801:0.351216074068114 126.062611159738:2.8004750377207 126.091579877234:0.0318582167015662 126.098905735123:0.440413568450788 127.039273661329:9.61260869532454 127.075438319245:0.582351428827603 127.111938372006:0.215654657948249 128.041943107031:0.757630256747745 128.106968456322:2.2510948154592 128.881965525279:1.0618517654725 129.054606804083:0.0633065431587616 129.069914733797:0.125951927176002 130.049938678494:2.00861312963522 130.086466920903:0.125893764613677 130.158895249172:1.20736328032713 130.979345052981:1.67473497245379 131.000119137731:2.6120508454586 131.049281916402:0.990745048066013 131.070583555756:2.69256617100904 132.089274236618:3.07396878603668 132.101654858618:1.02076329881322 133.049523180223:31.1830612392141 133.064776610049:2.57163988626976 133.085766191408:8.11245808825439 133.101386017742:2.32028244186665 134.052906013657:3.03979687910292 134.059646228014:0.119472062676422 134.104413844144:0.15834104962698 134.956091142404:1.98884309519431 135.043990987183:0.501239232630555 135.080469378911:2.27012573772996 135.116811264787:3.05525101502677 135.187172446365:0.429736866249352 136.075565750407:2.14197437785326 136.120032503051:1.34430833284764 136.953364938027:2.15685793915614 137.02360721607:0.127128194608785 137.059893536121:3.08951327533765 137.096281823792:1.41932073330928 137.107599279528:0.149555437572174 137.132500281996:1.45421369871054 137.775038847459:1.8971094631674 138.054977513656:1.26060516337266 138.091499397867:1.97553869904404 138.970901730919:2.63102259044443 139.039111777833:1.0095931715999 139.075459829833:0.570462922092076 139.111779826679:1.92971593146834 140.07068069643:0.318967545739378 140.106862329394:1.15495734563739 140.95991434583:0.848813785340154 142.122735163078:0.246808172214077 142.938985140834:1.50176008304951 143.034062053673:0.776358349247467 143.070767597337:1.61862758856771 144.080812338076:1.85516563911894 144.958739461523:0.904253391055656 145.015476714209:0.952570173162448 145.049619141042:9.69670418862315 145.06475648683:3.80475695429068 145.086057073337:1.17558687328344 145.101378073382:3.97286017573741 146.060277082249:0.933287731591913 146.068222490735:0.763005791307354 146.974102115317:1.09264996688724 147.043709831987:2.92849808590997 147.064954670113:1.17182465447698 147.080520156979:0.759510376959015 148.972236707693:0.812195042798477 149.023411919149:2.25532112162068 149.059887889708:1.12259271067386 149.096163268488:2.97135875218804 149.132850354549:3.15004765773703 150.054424287139:0.473878433114748 150.092373979435:0.823544497132708 150.135389847602:1.24697523408227 150.951152626579:5.73066704611041 151.032115872471:2.37250475826346 151.039094055771:8.05397807743753 151.096880312426:0.470998332028482 151.112031942607:3.1475464972639 151.147718634291:0.926030342964793 151.951375539406:0.827972569043897 151.958443357855:0.971076640343903 152.041289064898:0.605441040469099 152.107336386309:1.35882652874177 152.908223202024:0.804332247957656 152.951388196515:3.35177592138023 152.966716198702:1.70940603711721 153.0185532476:1.12765036829569 153.054546830654:1.27621629031053 153.091338069622:2.74067786592886 153.102425601203:0.962817437549799 153.12762454623:0.527921710321949 153.959099983626:1.82612258212532 154.086294894016:1.57768143560482 154.105579118853:0.325302020386408 154.122440831583:0.371485001443489 155.060549942866:0.649019470002192 155.070133897745:0.347609057653122 155.085245130928:1.13261575228089 155.106655125803:0.575503956945331 156.138145026924:1.77127654914502 157.064792113684:0.395663491210301 157.101680596487:1.7573200977854 157.965952150794:0.458437431159056 158.081601559604:0.488958633572189 158.974228471481:3.08459130684332 158.995421054409:0.992308977125467 159.117058990171:2.5417486640595 160.076055072826:0.0102785496689962 160.09650047442:1.23719188621227 161.025763875268:0.227560529296176 161.059741495685:2.36978675277273 161.080649810089:0.296086129089983 161.096262123411:3.3065801194927 161.132881224444:0.929760460094853 162.112909777562:0.835103702111115 163.038744165552:2.30636177788326 163.060010088786:0.393791763356708 163.075395320538:1.31880120246895 163.097142309266:0.164835337016012 163.111977736865:1.35000246710145 163.148021583079:2.30112135723688 163.277059886458:0.799091540808947 164.115150288362:0.21253732623858 164.920648970915:1.49189871592967 164.966968783931:2.46216463017189 164.987897433857:1.18595486223313 165.01821962072:0.0528328925919266 165.054948233718:1.82935980250571 165.090920733601:1.04679994697231 165.102835368478:3.48359422545184 165.164333878876:0.950877079032457 165.93854057859:0.657584202226475 166.049580224939:0.861292728796886 166.086823654736:1.76075369336424 166.122693749022:1.5695035647661 166.967281031654:0.566806913920771 166.98203200328:0.241436330052469 167.070718389937:100 167.11816209913:0.0140132327053401 167.14372519809:0.0212705965594297 168.065942881756:0.764881273734905 168.073540790346:13.4166443747938 168.10170808584:23.4689299575757 168.962038944685:2.50751584997225 168.983348841107:2.43638603841742 169.049910604152:1.88207928890679 169.075789293317:0.565770399898629 169.085778827577:0.460194067279984 169.105893953472:2.95701243074152 170.117633315532:0.128772019778167 170.154042758097:0.167913979064212 170.99584127823:1.08672362671215 171.064926656296:1.27661436914437 171.116828889703:0.640901658620382 172.990681672879:0.854664206307389 173.011190397979:0.58005972093651 173.045977178826:1.68394725319561 173.060004919971:21.7866998590503 173.117086364413:1.41596855050341 173.132799060164:0.754008923589661 174.062906407499:3.37108191534074 174.134991065468:0.181482209325973 174.969697141378:0.718631257559998 174.99007832505:1.25625737104211 175.025823241897:0.912485461080238 175.075309893943:0.561833736381919 175.096639960174:1.64102827523925 175.112021181881:2.18623767757331 175.147752466856:0.64022031283247 176.070662265195:1.66411824006886 176.107177515105:0.202086583312266 176.968473783483:0.509902522399009 177.005785774103:2.43795405348934 177.01869901338:0.211393597432579 177.054551316188:1.96663227902766 177.090812345756:1.61404944374083 177.111805964852:0.0859283388300768 177.127454411268:0.152328416469155 177.163760292922:2.20849790419419 178.050307886202:0.21963662537674 178.123348047688:2.92046363271934 178.131051105197:0.682217754548265 178.946201107533:1.25621853092928 179.003085201436:0.67852929058874 179.021711325939:0.919794791558575 179.034858325879:0.37018402811808 179.070341302291:2.37943200493607 179.098997057372:0.133582942027045 179.106937873471:1.82901725665012 179.946846527678:0.478658448479217 180.065354043521:0.97467430050147 180.944567662768:2.00104322458706 180.961841589388:0.467886506745494 180.982111036308:0.121143624420532 181.049208515713:32.0633012467906 181.070504901728:1.79442725249551 181.086143047391:1.07282268787608 181.122538659522:0.431210031283077 181.915055778385:0.63644448255173 181.935412559132:0.585544827577023 181.969324331253:0.731548972688093 182.045185548904:1.07251988053586 182.052526872596:5.82534686499961 182.081617080596:2.06895567657074 182.117887804476:0.352222376174067 182.94437596675:2.05046070975421 183.028917457693:2.90471562962608 183.055603417965:2.06374563241963 183.064951180701:0.465284116542574 183.101904237978:0.752613315453874 183.11330390432:1.05483398209842 183.930715571384:0.279943172569624 183.949350910586:1.62818661235376 184.097008561123:0.668402597996964 185.011130930968:2.70014086372441 185.12848795906:14.4964114798114 185.963604285703:1.13425972826296 186.104459778226:0.861062203425409 186.111937875421:3.19276128455066 186.132092855:0.56416728734695 186.92818558168:0.00124666202616359 186.969054043308:1.19731338796103 187.060432478264:0.823804591079912 187.112013067353:0.217277580389652 187.148509722732:0.494535897227772 188.055902874793:1.67024552319709 189.005653573052:5.72088897279828 189.018030324607:0.137626715999684 189.054641403822:1.94587216799684 189.090998117735:2.13078651944888 189.163984690283:2.12119434082192 190.062495208458:0.442629861695013 190.966246198374:0.59152811022089 191.000970322284:1.63012407491633 191.033783993342:2.95682124234766 191.070241761802:1.9826165380477 191.107504732662:1.73036111499003 191.143016235936:0.444357037863932 191.179596985378:2.39320837293103 191.953899932199:1.98832463961884 192.065810872669:0.0838861458388917 192.102255461329:0.102345192547925 192.961669072502:5.8552492293435 193.012396120341:0.952654320351832 193.049848773303:1.61526772107993 193.086292664779:1.88085930156473 193.122319439259:0.396988289975362 194.013962961718:0.337994089536071 194.081384351787:1.65922616208501 194.962503686803:0.25546073435713 194.999733818179:1.52248250830704 195.010069104802:4.8981093315443 195.028811034279:1.21904082837036 195.065264914372:4.65462284995622 195.101379927607:0.785729991796769 196.013944675086:1.89502319323687 196.067920251724:1.71600669789818 197.011866068019:0.270351202598178 197.080880078739:0.34794175432313 197.116932594418:1.15348603767214 197.129485434816:1.51758940598884 197.91085567932:0.0274627439350049 197.957586139357:0.186374824758745 198.112317190245:1.36447244010275 198.135974401798:1.07952444414235 198.969486017926:1.06134791447038 199.005125651396:0.722064887372283 199.02627495149:2.02697979272831 199.063304565002:1.51683906827179 199.107353156768:2.70524968590583 199.147435708743:1.62304564335965 199.887677350415:0.921970974652375 200.127951842526:5.96986722906731 200.956494218293:1.94242806131263 201.021296609687:0.542329729215247 201.054117455585:3.82696137268877 201.1120807862:0.243501911455875 201.122950484629:7.87265221014553 201.163880639774:0.620058960107937 201.941910584961:1.44315269770692 202.058152191791:1.39963731211227 202.106897589356:0.176929002485311 202.126395882651:0.0446146850726446 202.953789767366:0.572276334004199 203.020901413136:3.18045347412111 203.070467073779:1.36297751418222 204.138514057005:0.833232743666249 204.962412993477:0.793016709139859 205.050223368835:0.952808847802087 205.086583818125:7.41811640604774 205.122443051901:2.41764271858792 205.15968673847:0.535688204963688 205.96212271038:0.346191824391269 205.987639918476:1.13310114355745 206.089474533883:2.24640069302238 206.117348157469:0.709228519079443 207.101873460116:0.300790428776527 207.13827110226:1.12430308334778 208.09712957048:0.0900119469567421 208.883743030729:0.547659112022978 208.977278858221:0.756940190721956 209.045624158376:1.77477515612334 209.081958902499:0.0955717720628771 209.132614868262:1.83823898345876 209.964741245612:1.08048320396052 209.975107617357:0.406852447899362 210.972295328579:1.43383873585417 211.026569853037:0.571262468269302 211.147596580101:0.391311229506048 212.128597608748:0.732202553503083 213.816734297502:0.66510631589474 213.832150935707:0.298216041487739 214.107558385451:0.475973580706086 215.102680901031:10.9597459832028 215.142124060982:0.0624291601419302 215.921279455161:0.555229057568671 216.107067617704:1.56454234251032 216.97998704534:2.59108431920216 217.037552317698:1.09281550341416 217.050618373657:0.146979223205494 217.086052218095:0.559176271427266 217.10642645804:0.963415368879132 217.155177692781:4.01513090363222 218.013143022376:0.350426912210379 218.155578313722:1.12893091128655 218.977857518235:0.551578765846785 219.028432957776:6.43298307210114 219.065277815033:0.0119430132824132 219.101963287574:0.0541736388906549 219.134170430865:4.47090349481459 219.173905098775:2.83217188058487 220.032708214217:0.500955334804643 220.09691146017:1.60122684494313 220.138677828045:0.0242111476029545 220.168789021791:1.01451410937806 220.178664014237:0.363575113422994 220.996074572403:2.02603908774724 221.01089180901:0.356686266671381 221.045151180928:0.0923608997918054 221.081167361782:0.891461408827212 221.092122812754:1.03458161922435 221.117007708757:1.89723458943072 221.153510101188:0.693589342785374 222.112410660511:2.68460742855804 222.148835836074:0.14217051279126 222.991074845952:0.253108292536065 223.005717369406:0.372265953253382 223.060713468014:1.3437956624228 223.097183939445:0.626964846391513 224.899684782285:0.924699580479876 225.886175233599:0.154541347028752 226.893953747628:0.324681871388697 230.153555758582:0.0266676529726122 231.0290297154:2.3827560537386 231.065135195988:1.12071928715723 231.89781482122:0.530495905676786 232.033197090941:0.168066616321223 232.170135806887:1.30338366301312 232.884233656164:0.374892904269352 233.045160023492:0.697118507015439 233.081015678294:8.16772119519467 233.150002157759:5.0550391713669 233.993704334334:1.49490241852814 234.084282491995:3.29863327575659 234.899459443813:2.60961163897149 234.990248322:7.16688356214317 235.060715589396:0.756207804012949 235.095855962728:2.8339709594332 235.169446916952:1.26361913264787 235.992701321291:1.27163962054191 236.091370786921:1.9349190919482 236.990614060531:0.324810577583496 237.020430957053:3.09181526458734 237.078808267056:2.70966092309082 237.148368003594:0.907602478012951 237.888009112316:0.570293840020206 239.057754043946:0.284560079825955 239.12787901391:1.44121761409472 239.212590207816:2.17420750726182 240.215490761126:1.02751787758191 240.876491012027:1.08637822199357 240.909561312667:1.40716919264523 241.050960007917:0.830017647940527 242.90951081199:1.8105906734717 243.067008848757:0.319917171108181 245.044368833046:2.42423546695487 246.939183072941:0.203629525291919 247.024131059963:0.274266991978562 247.060709892169:0.486353872757693 247.076603267415:0.0463479514699791 247.095998044698:1.06824120900003 247.907281785581:1.80153989385417 249.006252611054:0.79317838622334 249.021704542256:1.98502064775977 249.040353614455:1.73776165490177 249.077499757458:0.757109865846664 250.02334356471:0.796486496373707 250.894305975322:3.75086246596656 250.914543867457:2.22690796485256 251.047155114048:0.588480571856334 251.142737242673:0.96078207272381 251.894036378548:0.547212778177815 252.003261733096:0.896937119557908 252.876976374405:0.485325388992207 252.894010521546:0.104677969543937 253.158074860948:0.793011438776455 253.917624197878:0.368424593365293 254.173918215306:1.30334292801075 254.890091889691:0.550024516090647 255.001410210833:1.76652626950957 255.06680574901:0.362015656801875 255.101541437863:0.909099161601687 255.210391654973:1.10691339255706 256.904722062778:0.146599190090217 257.081971717775:0.396372290570212 257.153590194098:0.540937654133658 257.222651292476:0.734682617201206 258.07743513914:0.0869961891336885 258.225728787157:1.15378684228747 259.081251761974:0.866599917849191 259.947517787039:1.83026999837975 261.023242383523:0.328686303242928 261.039495095366:1.76813100999967 263.055182206622:0.127457302872452 263.094060512794:2.73008368107465 264.909415614777:3.68118636227128 266.910479517085:1.79042854787326 267.133916225417:6.81482067694043 268.137171455504:1.64405545486601 268.906141083689:1.81232234589702 268.925251228929:1.05115134350974 269.044756651915:1.93658557396194 269.153633171361:1.12809310025802 270.903673946772:0.390889678003369 271.059446944929:1.1301660610478 271.09737777933:0.0794664915036568 272.057439667373:0.720962908074132 272.901632262468:0.304620996463702 273.020779715148:0.308375145762094 273.886691791184:1.79458682341358 274.894436008493:1.13497532629396 275.902765961695:0.50392301547033 276.909765508646:2.48850505596472 276.927405984404:0.034320686548525 276.969379485713:1.26660581347879 277.070945620206:0.574550466060254 277.090605689633:0.206644172690554 277.902733055226:0.074735695641005 277.917578638159:1.42102048517108 277.957083801852:2.29429384854352 278.925526046242:0.0622917559029078 279.104487735542:0.33551386969466 279.243088839726:2.30016887483444 279.87943402916:0.957832115969363 279.898532589741:2.06038284795776 279.91597655679:1.1989080823263 280.246134706832:1.27153364451321 280.898910986701:0.967055339622982 281.120315621637:0.772587304585537 281.896533829225:1.17715239969488 281.912554383222:0.0543203881455987 282.902724330905:1.14099934520067 282.919824858115:3.14343811028339 283.129236876139:3.27396073949262 283.263547099358:2.6074781040053 283.921040653102:0.205903765947172 284.131828896031:0.482240679261718 284.966005316722:0.247783482502536 285.075420853385:0.821880033803369 285.114623293971:0.84444114878457 286.895434857886:0.955236718343572 286.932315053108:0.0742056834211817 287.055030237774:7.77308680402949 289.036505331377:1.26666343348774 289.86978129218:0.511053725506977 291.124586810491:0.997516433566843 292.901972421627:1.3589920625843 293.080514326073:0.954964313113381 294.980363180546:0.069204560934674 295.096250357103:0.252134428723239 295.926952880833:2.63062347041717 295.979743514523:0.674658904870732 296.934938056737:2.11140738565223 296.976255557489:0.380556429660789 297.075626621241:1.14195275733094 297.279076028352:4.86890361319377 297.910137501356:1.00066352462754 297.978518768767:1.46708273598608 298.217307292369:0.784815412201861 298.282486204576:1.99277150994136 298.936025152719:2.14584466710055 299.055021364198:6.80971681116598 299.160131566168:2.52420853030642 299.831158543101:0.470831564736952 299.889822184538:0.682577949795078 300.059694679123:0.600876289473358 300.164688828353:1.46593919630627 301.082728962525:3.65140089348582 301.14073441156:0.278968224268794 301.977932010014:3.30908870259687 302.912889667589:0.775462080185837 302.977115724158:0.546841029730214 303.086938668155:1.20929040009707 303.305195412935:0.872873065349796 304.30843428101:1.37777069767246 306.920210843813:6.36522923158401 308.072621871524:1.57955722874821 309.026684663312:0.578617575112701 311.054731547118:3.41218519775067 311.295163640555:0.211380447337562 313.070767784255:4.70039891272257 314.075364099636:0.000172496011157165 314.141294033023:2.20927715767589 315.050059011092:3.29044661723515 315.155830315032:0.108731457818604 316.22738712628:1.71470870816075 317.084323543932:1.18630095785908 320.829757867027:0.839808466310613 320.958133085621:0.656481944949562 321.315562381909:2.09619553315723 322.822732867577:0.36745651137079 323.055572530105:2.09892571859206 323.079716443732:0.99209424449771 323.830836968942:0.884760149423262 324.930572035074:0.801138874128623 325.034445367479:0.46463426663863 325.070308591896:0.873939744692539 325.119803458554:0.520648481600058 326.915176996481:0.177881222985674 327.049648871007:1.10241240491597 327.122697051248:0.618256449519713 327.96707273362:1.171350472648 328.927037651674:1.87152213388263 329.065582032863:2.93781087222449 330.08189335343:0.70013202334516 330.110195761298:1.46607062226746 331.044942371736:1.10131874866672 333.079244374029:0.708410326269865 333.1518273983:1.62561927141183 333.837508826706:1.64980242461027 335.166983853435:7.39916059334044 336.169400538354:1.15866815727884 336.839882894169:0.868678620316333 336.967302224857:1.32164128797351 337.070923493533:2.72479481048873 337.183080771494:9.9159075529971 337.974307639267:1.41944066044283 338.03623013522:0.258479911126711 338.055614737446:2.10939858266058 338.184461252717:3.08932789541728 339.050909614109:12.4095207369608 339.087901060286:0.510504724119678 339.198131362218:3.48947722598737 340.054978945345:2.05911426408245 340.090986005354:0.342024844255419 340.201464757453:1.12296546633927 341.030394784013:0.740762137887703 341.06578029937:1.05420420745111 341.305926035163:1.87809157877323 341.934686814816:1.56353508252895 342.830320804296:1.14305774855426 343.94744657421:0.781059373685064 344.976967357592:2.05696985295256 345.977488768275:9.94522376548601 346.974731060938:5.38122565523571 347.973825578337:1.17639016532999 349.848275506779:1.34011387666342 350.854425578478:0.21919167426332 350.946526590079:1.02732628872469 351.846880278095:2.53898403272545 352.855230992653:0.621037822804233 353.064743553785:2.48966351454289 353.17721608102:2.09649619897447 354.067478737495:1.10718984399018 355.082445732749:0.805979331509991 355.193826857702:7.39855449814556 355.2459542539:0.798007010087967 356.194499862284:1.43351338259659 356.214445444422:1.40901328550445 356.849222880611:1.3729654222697 357.060828704337:1.9048996811176 357.209154883015:13.1401141317321 357.849543533562:0.622453942745693 358.211946206662:3.47379366284113 358.842739098651:24.3254514968706 358.970060512071:0.396452975225791 358.986282662867:2.57789677807123 359.846466749538:2.84969699693139 360.838572146398:1.52906463756226 361.978549708556:1.32360409199313 362.839950777149:0.783112522905712 362.979175410592:2.51353560578804 364.227200849243:0.627993252816987 364.835906255307:1.98477440631194 365.066813117281:3.06349564171586 367.043530868708:1.26772835835775 367.412591555351:1.19385710646428 367.85914256637:1.33517600119693 369.061640267934:1.38598382380812 369.107871738032:1.23425971007405 369.134598992586:0.248280395113012 370.75393943113:0.160116384654445 371.076264064164:3.01369184811086 371.224493507255:1.95076607639797 374.855211928763:3.65328701661471 375.219366195:3.96108629860813 375.826159430153:1.24564580787823 375.85419877107:0.184202537914499 376.222133469879:1.5510286060846 376.853720469625:7.56037034901303 376.984154105965:0.457013603909223 377.854280844934:0.141359299664327 378.850693916789:0.350026283494805 379.331886851404:1.92555460799601 379.93495613807:0.347104687977021 380.335076165801:0.982085318518898 381.837997874362:2.27295428787003 382.23520906796:0.332017626827605 382.841121989557:0.930233497892237 383.076711450769:3.80272177535555 384.255614719245:0.0161659061733618 385.054019088627:0.879097226774006 385.138441037658:0.91179371730076 385.236196141524:0.314028182931308 385.740654388888:1.55563160186856 386.098063701147:2.57592322616642 388.146901170096:1.60778332374868 388.834026725946:6.12753552861121 389.836527129344:1.36911247034064 391.08148559256:3.20705611620865 397.423662544186:1.36010661615207 399.071464244753:2.06784650490639 399.926781520136:1.56447508516193 400.251292721856:0.955671823394014 400.98456834756:0.278703216492327 401.233024797675:2.37806650203872 401.798663552324:2.21229171033686 402.236288403728:2.0846740684801 402.962825493206:3.46304374131412 404.851066960457:0.729744408005516 404.979792321672:0.4707596651671 406.844352436772:31.5297050879493 407.845143210512:6.74729022687689 408.845777803335:2.67033769956537 410.76933916867:0.102534925911964 411.755616092848:0.329636989951166 412.763449072923:0.662781625157773 415.194274822644:0.588710110356579 415.303192202686:9.14723471507767 416.194598337739:1.86988055537825 416.239432468745:1.0211100589745 416.276252986492:1.03541145128638 416.306544208838:4.05544262892225 416.978510779501:0.134371749278458 417.1729331479:24.4059162717497 417.210651888802:11.0205255898356 417.856731483502:0.978580800819088 418.17658889131:5.17620180097149 418.215743205196:1.55430430951982 418.287387357533:0.531570924839731 419.042092797058:0.472893009708102 419.072685556873:0.440865828570308 419.178921280031:0.10436913369842 419.280310027854:5.02687538735377 419.995287764321:0.714807721136992 420.859530139295:1.19528533928657 420.937908595375:1.32402600400192 422.86265131361:0.961657286319362 424.856421640822:1.44972871632253 425.855902230568:2.17151241866774 426.855116555266:0.304535718492615 435.223982227275:0.820664633737607 436.224819387164:1.01769909880072,35 +3,55.0551847656264:5.67780579195993 57.0581260217131:3.49896007743193 58.3495635063667:0.0489848764472631 59.0499629701658:0.574328842490521 61.0784892890096:0.550579727677663 72.0814804880897:100 73.0784238913802:1.79357857600253 73.0848702089995:1.1740731762299 77.9532484437151:2.70921943497934 101.239430898096:1.59146668241378 102.874667066973:0.898253063953659 110.193087322971:3.46484869249006 116.710678329461:0.610815607267279 118.012180405898:0.695665528452498 118.086397344481:18.1756481884724 119.058821680983:0.32110430676578 121.381243333661:1.30231447283065,35 +3,55.0551847656264:5.67780579195993 57.0581260217131:3.49896007743193 58.3495635063667:0.0489848764472631 59.0499629701658:0.574328842490521 61.0784892890096:0.550579727677663 72.0814804880897:10 73.0784238913802:1.79357857600253 73.0848702089995:1.1740731762299 77.9532484437151:2.70921943497934 101.239430898096:100 102.874667066973:0.898253063953659 110.193087322971:3.46484869249006 116.710678329461:0.610815607267279 118.012180405898:0.695665528452498 118.086397344481:18.1756481884724 119.058821680983:0.32110430676578 121.381243333661:1.30231447283065,15 +8,52.0572400402841:0.219189863131804 57.2626415724956:0.508510239721063 58.0657652128409:3.18360007304452 59.0736282438113:4.75251855718218 70.5534627497885:1.05266960784066 72.9338211780997:0.811724919361277 89.1364142030447:1.28078117835454 95.8633559541288:1.04305907134753 100.7003503911:0.114196619678174 116.426555383739:1.53659231262647 118.086653154041:100 118.128195159573:1.04757330118519,35 +598,53.0393930408761:0.541643884654885 55.0549831005554:29.2099523113954 56.0501726692628:24.6511670279924 56.0582282137246:0.8757881002441 58.0660363585984:4.97675246730962 59.048619887632:1.13340441963983 59.0499730327601:5.09500324246159 59.0736844128533:6.64764819027871 60.0987086564663:2.28554249150107 61.6866146988389:0.48387980282358 61.8475681955795:0.697899742636992 72.0815928816974:1.41475390700605 82.0658454378542:5.00965196746209 83.049417007035:12.8914458795759 87.4667507391074:0.790313810816672 89.7706467828317:0.900056912101013 94.3078026766385:0.187073041103496 94.5493555894791:0.752869448724736 97.0340146702903:0.70139031569083 97.0922209019287:1.40788471016822 99.708691267533:1.02307964045333 100.076035534376:36.0166450988296 101.025238029279:1.54669547908875 101.059961133684:100 101.093574754491:1.40920120825605 102.063248929802:0.557614999357677 102.506873601048:1.02807040425703 118.012390568837:0.85028771216198 118.08633882034:94.3515649533737 118.122732734724:1.59461669085153 119.083086136447:1.90314701021568 139.806609932297:0.950904884245935,35 +4,77.0393329169772:0.680272241007132 84.0387851341462:1.28627269249437 95.810053438037:0.325950889515816 99.971543521682:0.748911010235998 103.054517362582:3.12419764661223 107.049272525884:1.71636231990888 120.080902031705:100 120.122796902978:0.711936748422317 121.084354238634:3.26957191167935 131.048870390314:3.4939257277847 136.57269216609:0.997155394177193 146.084051923851:0.257035507045218 149.059775072585:1.59585223751929 154.775409821352:0.508695324602157 166.08605433189:7.04169600373703 167.089427948629:1.08667806163053 188.372149128626:1.99683079114298,35 +3897,53.0387048150157:0.592840689990526 77.0383361020816:0.828952792336699 93.0571461924576:0.753362016412046 94.0649423167787:46.7705672320184 95.0491094004041:1.66674973942083 105.044960664643:1.02917303279617 120.044447398338:45.8136325123313 138.054209597814:100 166.085873804614:16.9947854373201,35 +3512,52.3756476275038:0.73829372315178 53.1323639049986:1.18999830319109 53.3642343703802:0.468328486388406 54.1348053157294:0.75249409067596 54.1502580595914:0.471917621411186 54.2152629169034:0.211174670466587 55.0182859829612:0.90242164918186 56.6745967219759:0.0869996549008738 57.0700488675184:1.21808352297009 57.2056795416689:0.675538192621664 57.5674054218009:1.43941497263747 59.2134765857489:0.872047335459283 59.6433843951547:0.725464082112316 59.9473928570893:1.65812119908425 60.3175049808858:0.439550519955857 61.6069593565244:0.643448936822924 61.7514563593536:0.915070293596376 61.9475142615133:0.257587895120502 62.1421639985957:1.5262469415617 62.5203156249832:1.11060610843428 64.7612730139014:0.332336018046326 65.8206580027296:0.495552705092069 67.0906206043959:1.76608588219849 67.286630380196:1.5878579525852 67.4009917932256:2.70014771096308 67.4976034909293:0.000346030101592807 67.5057826954099:0.704896431995966 68.4171113222635:0.793872901148989 68.8045572987076:0.627799525423083 69.626433307718:0.0514373686492576 69.9395405067596:0.428519107622211 70.0970325452958:0.351721712012575 70.3823077596857:0.696376582110415 70.9273479180881:1.36409128010229 71.529846305096:0.0132506548872462 72.0021133802374:0.642939828580075 75.0233658184032:1.69380856438179 76.1100422526352:0.540034989086429 78.1707440968333:0.494849241190944 79.4246789628051:1.44272578270951 80.049376264265:6.08411322998576 81.9355989784649:0.392342269208858 82.3082163322205:0.188593327100924 84.3794812477529:0.085211912997829 85.1012580472662:1.24099242517295 85.5920787294098:0.561166246164353 90.1871644372417:2.27627547573315 92.4996683575244:0.454319990086913 93.3791487279808:1.21500049059728 95.2882240694116:0.0415610404910626 97.0282911801805:1.36416523842551 97.8929137645664:0.994410866385593 100.188122004525:1.8730366482601 102.046563211729:0.329494368148006 105.955041647725:0.212302998581106 107.63153465145:0.223998086632488 108.662991209582:1.25111286384942 109.170842072251:2.91543572386045 110.722184252969:1.28789163492503 111.821264272046:0.870440077325439 113.13025250858:1.81190908810642 115.046851172599:1.31473284303162 116.695895104614:0.00880246002985264 119.275447337242:0.522433872985074 119.537707126464:1.83696210921127 120.586143183481:0.244888094014742 120.781826608762:0.158023318546542 123.044064550416:4.79150827192488 124.047589214811:2.3132236726771 124.291415255672:0.620149374386369 125.023517494559:12.7105360751475 126.021956457388:0.41086811888062 126.026747873501:1.85274547709358 126.031555833886:0.753072508117253 127.02789237504:0.854811630247909 127.039211589041:1.36096470355907 128.042808688959:1.16077431017127 130.041488486201:2.13682521770922 131.049438666374:1.98847545446859 135.044259673385:0.202734982333233 136.507329412616:0.452320935261084 137.023460120464:43.7484884979381 138.026579445768:9.92784247451748 139.028155785973:1.56171106555836 139.038947574707:2.00163941277754 139.520885675883:0.960987751908407 139.972822519526:1.64357398220684 140.042448624587:1.65626337389694 145.965793208326:1.06082481896921 147.043881824189:50.3853588344895 148.047219791981:7.9794108819111 148.051912235915:17.8199365599082 148.061732611536:0.946557302041942 149.054757445344:4.96723874993194 150.056393092342:0.586781189824016 150.064217109506:1.37058231522743 150.642582797988:1.55598069697406 151.039225035282:1.25208307522889 152.042566924185:1.73814025427832 152.952298886193:0.0527254490822208 153.018612589724:1.03425731595462 153.070069521347:0.793626446877152 156.621652435556:0.427185975842356 158.067899316278:3.18893196924668 159.043969295281:0.270699596615028 160.047454118032:1.01242900079594 161.088872735626:1.76272207381819 163.039045365032:11.7144137094446 163.95846104667:0.913163215316415 164.04213109888:3.57468673076382 165.938397972745:2.76183674113082 168.053151513359:1.43058501712615 171.080476038648:0.840376991152869 175.039539248697:100 175.418581513448:0.38115599915474 175.959136589908:1.65046361088895 176.04645445566:60.2484695262683 177.054651852826:42.2058865675807 178.058126247038:14.7604511664356 180.331780107643:0.181274892765682 180.605383443504:0.428343263333431 180.96191618016:0.463769570462311 181.065028085438:4.39976721629206 181.078463628363:1.52914183072733 185.060143758346:0.772090419372991 185.423018640706:0.22890900105737 191.033962468315:0.322880557550238 191.772581772292:0.933713842282985 193.969784636818:1.32665408295769 196.618006893608:0.972988868355807 197.872895308428:0.896587435546495 199.075608694274:2.58187674537667 209.060185305033:3.98551857090535 210.063380001159:0.0793327317189304 211.075379267966:0.8788890756787 212.237411392002:0.745743347127105 213.054682915642:1.15268416227264 214.837670658678:1.0656434677671 214.850291167368:1.24071581018326 214.855979604658:1.61733757275341 216.071346992961:1.04792479263004 218.174191390402:2.93552477127806 220.766637328568:0.991078714393685 222.698071371128:1.81336114387448 223.980783820565:0.750419081490131 225.055294546379:0.882013321371754 226.058239994722:1.21413945831589 227.069745261667:12.7691052205505 228.073165382704:5.05617790761694 229.049763976886:1.19349815851715 229.077167348027:1.30154732653882 231.065037486226:1.70834546913444 233.787548689326:1.32949674520194 237.055332401467:12.6387359794363 238.057580333243:5.39387369241149 240.074593556538:0.878261393590221 241.049516373815:1.33726892009863 241.06261974064:0.263296909209516 243.06549099154:0.0360666773305673 245.080943375345:0.581582203722941 246.084041527569:0.659617254782561 253.932689731138:0.0114814831750073 255.065448244101:41.5747224807659 256.06777331134:19.5373350078229 257.071375444237:3.93893736873388 258.052879697101:1.92101541436394 259.05885474383:0.0564400162540719 260.063876235454:0.493230731406009 265.049020967404:23.0551996896602 266.052880449198:13.6687718993251 266.725433811993:1.21348375576596 267.055468839942:0.693351558663704 271.01912978577:1.76612979518941 271.192454707902:0.106202035637248 272.068650538699:2.51989963400047 273.075460081125:49.9848090129324 274.078889164156:27.8017049094669 274.095515077922:0.370193694388607 275.080870139173:3.26104932265468 280.036056481287:1.05722495436747 283.06069753747:22.9459916479616 284.06377933364:13.8038520014609 285.06648700097:2.96310609780735 286.857317011517:0.638006031571026 297.66853664076:1.5423892530065 301.070843836091:67.630454351354 302.073715463659:45.5598157381728 302.12857075465:1.590838018102 303.076355605601:7.23224498461135 303.177673821687:0.213351177044678 304.079996210192:0.0236249613167624 304.299796951908:36.5547114373344 305.157002379266:5.79802416298986 305.303741075977:3.41045161266767 309.255521196685:1.21755724798161 328.617582518169:1.31265344569089,35 +3512,52.3756476275038:0.73829372315178 53.1323639049986:1.18999830319109 53.3642343703802:0.468328486388406 54.1348053157294:0.75249409067596 54.1502580595914:0.471917621411186 54.2152629169034:0.211174670466587 55.0182859829612:0.90242164918186 56.6745967219759:0.0869996549008738 57.0700488675184:1.21808352297009 57.2056795416689:0.675538192621664 57.5674054218009:1.43941497263747 59.2134765857489:0.872047335459283 59.6433843951547:0.725464082112316 59.9473928570893:1.65812119908425 60.3175049808858:0.439550519955857 61.6069593565244:0.643448936822924 61.7514563593536:0.915070293596376 61.9475142615133:0.257587895120502 62.1421639985957:1.5262469415617 62.5203156249832:1.11060610843428 64.7612730139014:0.332336018046326 65.8206580027296:0.495552705092069 67.0906206043959:1.76608588219849 67.286630380196:1.5878579525852 67.4009917932256:2.70014771096308 67.4976034909293:0.000346030101592807 67.5057826954099:0.704896431995966 68.4171113222635:0.793872901148989 68.8045572987076:0.627799525423083 69.626433307718:0.0514373686492576 69.9395405067596:0.428519107622211 70.0970325452958:0.351721712012575 70.3823077596857:0.696376582110415 70.9273479180881:1.36409128010229 71.529846305096:0.0132506548872462 72.0021133802374:0.642939828580075 75.0233658184032:1.69380856438179 76.1100422526352:0.540034989086429 78.1707440968333:0.494849241190944 79.4246789628051:1.44272578270951 80.049376264265:6.08411322998576 81.9355989784649:0.392342269208858 82.3082163322205:0.188593327100924 84.3794812477529:0.085211912997829 85.1012580472662:1.24099242517295 85.5920787294098:0.561166246164353 90.1871644372417:2.27627547573315 92.4996683575244:0.454319990086913 93.3791487279808:1.21500049059728 95.2882240694116:0.0415610404910626 97.0282911801805:1.36416523842551 97.8929137645664:0.994410866385593 100.188122004525:1.8730366482601 102.046563211729:0.329494368148006 105.955041647725:0.212302998581106 107.63153465145:0.223998086632488 108.662991209582:1.25111286384942 109.170842072251:2.91543572386045 110.722184252969:1.28789163492503 111.821264272046:0.870440077325439 113.13025250858:1.81190908810642 115.046851172599:1.31473284303162 116.695895104614:0.00880246002985264 119.275447337242:0.522433872985074 119.537707126464:1.83696210921127 120.586143183481:0.244888094014742 120.781826608762:0.158023318546542 123.044064550416:4.79150827192488 124.047589214811:2.3132236726771 124.291415255672:0.620149374386369 125.023517494559:12.7105360751475 126.021956457388:0.41086811888062 126.026747873501:1.85274547709358 126.031555833886:0.753072508117253 127.02789237504:0.854811630247909 127.039211589041:1.36096470355907 128.042808688959:1.16077431017127 130.041488486201:2.13682521770922 131.049438666374:1.98847545446859 135.044259673385:0.202734982333233 136.507329412616:0.452320935261084 137.023460120464:43.7484884979381 138.026579445768:9.92784247451748 139.028155785973:1.56171106555836 139.038947574707:2.00163941277754 139.520885675883:0.960987751908407 139.972822519526:1.64357398220684 140.042448624587:1.65626337389694 145.965793208326:1.06082481896921 147.043881824189:50.3853588344895 301.070843836091:67.630454351354 302.073715463659:45.5598157381728 302.12857075465:1.590838018102 303.076355605601:7.23224498461135 303.177673821687:0.213351177044678 304.079996210192:0.0236249613167624 304.299796951908:36.5547114373344 305.157002379266:5.79802416298986 305.303741075977:3.41045161266767 309.255521196685:1.21755724798161 328.617582518169:1.31265344569089,15 +3460,50.0629792578093:0.0696689573883634 51.4503136563906:1.04553231593484 51.5525440083648:0.107875403674383 51.6987694035453:0.786794774724392 52.4768847062584:0.530910764486425 52.5779325548215:0.354706851685866 52.8695419060727:0.435733899510684 52.8962103315385:1.20565039495857 53.039412340406:0.678752802835009 53.4362448885345:0.309008103489872 54.4364454830157:1.48259733899232 55.0185849307232:0.816548495804953 55.0549966236525:2.87721421037129 56.3119696813812:0.458492570537686 56.3411353109399:0.263134015719549 56.7399236326887:1.00277967335646 57.0178504745873:0.890091085702574 57.0341319471332:0.847492720340582 57.9404791071029:0.263772002532841 58.0658817854603:1.50677246751977 58.7975535357654:1.68263313135285 59.0480921157741:0.353943612106137 59.0500305451695:0.371475199845216 59.0611709447839:0.804205465081942 59.3440152131336:0.789490508967979 59.6229180762278:0.87188294884827 60.3842068612898:0.444847330040337 61.8275523193293:0.65483763959952 61.8379865558531:0.254262830958686 62.3209889880936:1.82388837667953 62.3695269292869:1.07557528916936 64.072833047163:0.234749917599191 64.3851230786951:0.80398716684582 64.7443969531109:0.0560901597691649 64.8481629229198:1.60612929020951 66.4938906048961:0.628466626738944 67.0550035255697:8.17310791370774 67.2728382514877:0.210649764627586 67.8149177086158:1.05829406649237 67.959234035063:1.48218410663074 68.0584393213054:0.794614309440222 68.6078410800709:2.47002013803854 68.8655842047277:0.488873335925431 69.0341970547307:0.623138890335824 69.0703820417499:5.05623098907783 69.6947607999328:0.0105984107328553 71.0497049687477:2.37904858461592 71.0862777534753:1.01946906981741 72.2587274447003:1.52670939477975 72.8147579877706:0.763504470731833 74.2347816208429:0.52378783837102 75.1570473662109:0.335645460267418 75.3410876586612:0.248841860145681 77.0391904882133:0.997857189869779 79.0217444149576:0.0141248898729034 79.0547809103374:16.6873420169814 80.0581507535183:0.838465817790702 81.0339751612128:83.4303350900203 81.070499099158:31.2118419886281 82.0374849550628:5.18659164062456 82.0738100608354:1.43157967834876 83.049774109326:3.44458549003682 83.0861757072789:3.08433600512334 83.5172194462679:0.515777873321381 85.0653121055083:1.8159118934959 86.0969653458832:0.198053996771693 87.7117186623591:1.04692229147827 89.0144619792768:2.14131892849107 89.1846434548649:2.89499163598797 90.3528675624133:0.0883079408974492 91.0517126915359:0.121287293596812 91.0546864406891:9.12352626076631 92.0579573272963:0.44918742165487 93.0703822250644:15.0063651369263 94.0739799158356:1.03663702799602 94.96245081865:0.835026917773485 95.0495788169636:58.7121297353965 95.0859129276257:21.8653901638807 95.4262195048205:0.143923752135038 96.0530462614195:2.66261424159284 96.0894613055465:0.863456107893262 97.0652497736253:13.3897162146634 97.1017172217364:4.36697550447405 98.0689511112724:0.552059411933315 98.975951778954:1.77693127605818 99.0443852908613:1.49834385927993 101.003749257656:0.090928738963977 101.02779697431:0.0159132294050767 101.060149969852:0.0241768118664955 103.683229470813:0.554636758025102 105.070177747571:15.4002533627435 105.417774053392:0.262686691080351 105.750777561912:0.717644778221994 106.073689671001:0.304228022221781 106.529406003238:0.143027958359411 107.049670737153:9.72812870453352 107.085719669863:18.407648760128 108.089331787817:1.23900805827892 109.065017380668:10.1521906626381 109.101502639406:12.375850001471 109.561217968334:0.0459766048969723 110.06007280141:0.254662998705855 110.068658850613:2.04758371164861 110.104623320792:3.10849188687101 110.282077031059:0.515694062413402 110.862261541334:0.391588481799984 111.044347292596:4.37021146348547 111.063541908676:0.0301573978907538 111.080842561321:2.58169788800256 111.117611854111:2.4857113660545 112.971300250719:1.60884595971868 113.060050122911:0.788252979517286 114.331893469521:1.13764902781262 116.005722838898:1.62120632331226 116.942538545692:1.42254079491142 116.985987282484:0.802427421885549 117.070095055667:2.76173130305549 118.558788549992:0.73118966638893 119.049395092652:1.51945165696111 119.085752805065:22.4918851662174 119.466649555597:1.2418813422371 120.089371003322:2.27756642487891 121.065160303634:9.60399377278886 121.10134252252:13.6481184743903 122.068363051493:0.370402471035324 122.081613807123:2.77316119110586 123.04403469182:1.48736538829601 123.080868010786:6.21797685155761 123.117329157207:3.60358073717066 124.120409987605:0.138043925811822 125.059727351834:100 125.096206068399:1.67257138567648 125.544718822403:2.10659311812208 126.058727501719:1.42866104879271 126.063429804407:9.09079242230049 127.075937948011:0.0528127329621787 129.069963332925:2.59270761015415 129.341096274635:1.01810833333604 130.840026206054:0.0594530643461568 131.049286201897:0.209076506679258 131.085307798402:9.98950553571608 131.832464926302:0.826396282936574 132.089076624714:0.209208490638577 132.945273287634:0.171412681522614 133.064728129237:7.67325701587325 133.086015252365:0.514223320717096 133.101222065699:12.2295472545773 133.811508644511:0.561676693343271 133.973767912392:0.673417549852821 134.068184551576:0.109953850230469 134.996861266063:1.00438326760598 135.080331087932:9.86219857766192 135.116990268042:9.67171887525565 136.084064943709:0.207373391247526 137.059700081076:4.8177876199319 137.096690760234:3.23300452811891 139.075610884164:3.8781901933325 141.05436573719:0.768484013299314 143.085671638234:6.12215291756957 144.088684081488:1.67904593481089 145.064543718812:1.20617736239513 145.101338587248:14.4704663992586 146.104514910886:2.63793501197266 147.080110264238:10.4283062351985 147.116772198233:11.3738291866432 148.083682043633:1.25056381993442 148.119882141919:1.45699301836701 149.059542031945:7.18186440388779 149.096445437425:12.898937013355 149.132402420001:3.2614354608599 150.063083307892:0.0129541829055062 150.099478045072:0.891706518407301 151.075380427664:10.7160621820407 151.112356225948:1.69589333104777 151.483120302349:0.810430117644821 152.078662328719:0.236793979326536 153.091274863667:2.26697053805054 154.323200804405:2.28381710767734 155.0855690937:2.28363475992348 156.093809640483:2.19056630194202 157.065060921341:1.31596518301953 157.100925627111:7.73722942588391 157.876490485132:0.31224413115941 158.44146446326:0.550307110990213 159.08109626343:3.1681515066342 159.116776576571:18.8575543298988 159.124262809744:1.10626470781242 160.120109480014:0.663193928545029 161.096390232768:11.1228280733909 161.132413873848:6.75177206808656 162.099577704091:1.13745729247888 162.135347477754:0.304372020024254 162.971353331893:0.527704826463717 163.075355607822:3.62975333219825 163.111737767146:6.7744844892328 164.106987109903:1.02394287826022 164.115279072433:1.11050499059602 165.091115312211:6.74368580463992 165.127460069587:0.0992046735897811 166.094857872299:0.171378384704566 166.944290600483:0.427858088907284 167.085562815659:1.11165555121631 167.598852880945:0.881096301971076 169.101123513267:5.42024845642147 170.104273496207:0.447636906161715 170.150719402344:0.117487776481656 171.080631620142:4.76378888002898 171.116731670163:6.12269427683246 172.119852254838:1.14770923231594 172.243999687468:1.29171056328295 173.059639720753:0.711200755069264 173.096282553111:3.9455281936518 173.132214890455:8.6676489124832 174.257688006467:0.357845180651313 175.075034015525:0.602245951694605 175.111182349762:4.85059338562079 175.148083736343:13.2242600005776 175.522839939179:0.431617752025309 176.115143457096:0.741220063634744 176.151934345454:2.78597087244124 176.716209490817:0.0803070138552063 176.989790009193:8.38195143678032 177.091553102629:1.97646487227577 177.127639036316:1.69479262630945 177.992361996552:0.579358499141455 178.0937099128:1.64479916770186 178.984686770239:0.965282567848664 179.106896098624:1.89506259797521 181.101409377209:3.50538760205378 183.117184303201:5.77304741531406 184.120364889571:2.56813574633199 185.09598026221:2.26715975003418 185.132351289343:11.8998660294242 185.295821803521:0.192017914631493 186.098825530055:0.188242876354408 186.136527286651:2.49791604749389 187.075662103956:2.28984516115486 187.112005727041:4.41363729668677 187.14818363754:10.3507836821525 188.151353579085:0.117236989958284 189.091074616951:0.818681440590889 189.127778648291:6.29606887198694 189.164136265859:0.303175491929035 191.106571383224:3.81231534618651 191.142930585414:5.87911920634128 192.962054491069:0.132015735666861 193.960877833919:0.494632688564883 194.116228703443:0.764536012279955 194.485542118471:1.68313008081129 194.999830810436:10.9305934660625 195.117180604022:7.46821774986897 196.12037691457:1.81910434894329 196.995709328151:1.62731737659068 197.005039224773:1.05368827818397 197.132466937167:6.58415129809588 198.135987117196:0.48523696575509 198.747789510455:0.824192579827949 199.076332774327:0.387742045358283 199.111935534791:5.13131093864032 199.14827884011:3.43574456784088 200.115442660321:1.68976229341712 200.151280573301:0.183116357029968 201.091289983931:1.68600400214983 201.127521072534:3.48292826544362 201.16413969106:3.80611806659949 202.167006592133:0.198276838632391 203.106820870015:1.64099320566139 203.142882038044:15.7111462534523 204.042507809772:1.01060646320339 204.10995241129:0.186590837338157 204.14715008926:2.16697861791593 205.086164627454:1.87144171383322 205.122543127302:1.19395901277878 205.158464350277:0.852428913299518 207.11721981749:1.89365096736557 209.015250196958:0.13199245011702 209.132629561415:6.20105197857203 210.136192335335:0.856493645162384 210.972144914824:1.20953253726339 211.111935825658:1.93249712233589 211.148277467708:4.25763101217956 212.151561415971:1.20612085549322 212.237150717435:0.527002234192212 212.968365200535:0.512224009156447 213.090755940065:0.536912504732917 213.127225234203:6.35007873408081 213.163730890622:4.14713022106964 215.106759723756:3.78484623676857 215.143187153572:9.42437877836737 215.197658905046:1.22506965646728 215.206854195699:0.935252089040873 215.212381309828:1.27447506469765 216.146025253964:1.94871829509553 217.122709973588:2.82644151626009 217.159708569146:1.34449781697203 219.137870800624:4.24791062996558 220.13087659312:0.93389249652413 221.153590848742:1.65750513580378 223.111712712311:2.96112015139161 223.147831273784:1.34201812579944 224.152026171339:1.67922247699858 225.163597906606:4.7516718855187 226.167539853613:0.094882472760319 227.106405172056:3.07598746407454 227.143291098912:2.3501001241357 227.179164175519:4.0083515667083 227.505733855954:0.0326512957079435 228.368664790707:0.416780909205389 229.122508552485:0.0347166722390016 233.13287337508:0.0236027004762381 233.154207131555:7.39711891561718 234.145934028723:0.230518500258709 234.156999394376:0.949505385723783 235.148452948032:0.932207187237675 236.155271880051:2.67998488255742 237.127469385712:0.450533134121631 237.163699606078:2.32783527310192 237.924444457135:1.27146512002802 237.938524073098:0.353539804849902 239.143246674036:0.285333017938545 239.180018419237:0.681074396073314 240.267810770541:3.44176726084169 241.121692950247:4.87355055993669 241.158702280327:3.70290286413885 241.195813626386:7.11705646997989 241.271907018491:0.934292755406609 242.162581185984:1.7700769693132 242.198872081775:0.476083960001657 243.13820688391:0.12378887208942 245.117417843091:0.306093444997643 246.139915898847:0.00964640636584191 249.419721241162:0.337860956150346 251.143132248766:1.79197557289179 251.179159062514:10.7233540763575 252.182530849672:1.86245569819415 253.158428653455:2.05801902501252 255.137254737796:1.01550447153921 255.175012912711:3.48882615136568 256.177816736954:0.758673672763758 256.263633144853:1.34469560165679 257.153282536302:0.882712204472674 259.168897535233:0.0460792216143859 259.205337552569:0.564647296864154 261.031017493396:0.0186510552930597 261.16331635529:1.82077922937701 265.15850337575:0.431476960494877 267.174743309758:0.982423198808772 268.143467397255:0.350443682594747 268.177480861444:0.977417612081246 269.189832543572:42.4262250561634 269.502950985191:0.131943587148066 270.193146347964:9.40146110725397 271.169408509102:2.67852052383876 271.246065956847:1.08749171284156 273.184277161744:0.399676640330587 273.220613069964:0.283877765949673 274.97002641631:0.0289175225153029 276.909786016267:0.900125946582346 279.173697860577:6.30471804012134 280.177931533478:0.684923539980046 282.817991253003:0.0276541807474486 283.168910644151:0.598046041397736 285.204021312885:1.10403140934747 286.187788062307:0.0313416641866809 287.200782658032:0.493574362523094 297.184035118814:27.5798253910538 298.188680872316:5.98948911802382 299.191515189158:0.726664400453241 301.178904401273:0.744859065391576 303.141082627213:0.913833429299177 304.978626498803:0.234843634597634 314.2086119686:1.55701580032134 314.872913729283:1.83311804232856 315.195363338946:9.65326836045561 315.438668636781:0.895363149747874 316.198604507219:2.0438517653717 316.225392232958:0.0858528123626529 316.263124050379:0.60352001092979 317.283893395218:0.161470558595664 323.414992738022:2.19874610356939 327.647774018751:0.944718209920343 331.208683302558:1.60167835390214 332.187347841191:0.200437737894884 332.218868989175:5.54391414002642 332.256889668477:0.541218605014833 332.295891066681:0.830124696156177 332.331289756333:5.79196165763617 333.115262909726:1.18288989721991 333.186033605622:4.74093824894412 333.223861064453:0.430324137659868 333.245103661716:1.32233452040152 333.333959798719:0.574220911532656 334.194553065249:0.586944963562026 334.23560818811:6.5727527554243 334.312377470243:0.382039590606061 334.335824302158:0.48332745855737 335.147747255185:0.0319194199308941 335.167032178466:2.28950301389653 335.188557685502:0.611641363720875 335.21869552541:0.323436300037653 335.23866664578:2.03257037462065 344.810731391444:0.346666792987931,35 \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/MS2_fragmentation_data.tsv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,14 @@ +id spectrum ev +1 51.3066132836457:0.884272376680125 59.9653224110774:0.166663227329473 70.0660655040174:100 70.0850069390593:1.00611899777559 78.0933845254339:0.481097166243338 93.0520161150226:0.029649090172798 110.270322106491:1.0921492738387 115.999010107813:0.989974707817183 116.027792798298:0.251273484648731 116.070742032373:47.3219101599618 117.073847213981:1.49470646616115 123.482225727083:0.380234131070709 35 +1 51.3066132836457:0.884272376680125 59.9653224110774:0.166663227329473 70.0660655040174:10 70.0850069390593:1.00611899777559 78.0933845254339:0.481097166243338 93.0520161150226:0.029649090172798 110.270322106491:1.0921492738387 115.999010107813:0.989974707817183 116.027792798298:0.251273484648731 116.070742032373:100 117.073847213981:1.49470646616115 123.482225727083:0.380234131070709 15 +90 62.4153253406374:0.743812036877455 63.9329138950766:0.370051526970797 63.9984896871737:0.863891070184216 65.8509750108528:1.26335396364047 66.6568118445493:0.00234063964290013 67.0551126424824:4.0325642119376 67.2296131657947:0.579336813927861 69.0343102040236:8.35310204901879 69.0705073874934:2.84312450429346 69.0763930577995:0.375889028466692 69.2936038273074:1.01022740225651 70.0657628321569:0.646508883746078 70.1741545092495:1.30823744577063 71.049545456042:18.2968537711696 71.0862231460584:5.23923223055332 71.245257131406:1.14001877958131 71.3754647321085:1.89530662554284 72.0530460933792:0.741474293395467 72.0552557007073:0.943889885342453 73.0289818760006:9.67338332162294 73.0476033620165:19.7297109417187 73.0652746203826:0.747470177163497 73.3405068835315:0.760056992910076 73.8949759303286:0.014726288100313 74.0471147605952:2.59632211648572 74.0507594925226:0.29780289826491 75.0447305471487:4.03185304543101 75.6624811102692:1.01162963259867 76.0764207333604:1.77784694840355 76.3217994817913:2.31101507045768 78.0681143581298:2.15981542822262 78.7582956980883:0.743744441440855 79.0217856852656:3.85192332737759 79.0548692018631:1.55684486136593 79.3945975086842:1.13971253544103 81.0009233930696:0.060330526099909 81.0342758687139:1.84031668013851 81.0704574110105:8.824015422972 81.9760833487476:0.113119565555099 82.0738794308469:0.181774453562184 83.0496503761124:12.8654049137297 83.0861239649633:4.78091439911857 85.0291694509046:50.6737428891152 85.065489940286:3.32778529971538 85.101707420319:3.11420069417188 86.0327300765454:0.692375138240155 86.0683931258043:0.211863740281157 86.0970082453373:0.8846873517956 86.7944670709333:0.223127295218045 87.0445762114046:9.50535975001566 87.0475708116235:0.742457715580511 88.0762108081509:1.66768047817927 89.0601660708434:18.2018044522078 89.7499927743077:0.244966819307271 90.0636308794077:1.09268774174174 90.2613135009515:2.05560877015895 90.6211204437313:0.450601682046279 90.7690257165088:0.649693345574339 91.0349130335033:0.642068883136387 91.0577718477533:100 92.0575330212221:7.1070147812926 92.0608730985335:3.34609354778364 93.0372978676291:2.8217254696165 93.0546740130422:7.23810783457718 93.0705565000871:2.12056295412902 95.0495346276696:2.901056689683 95.0860437922685:17.3198979993158 95.3174249549495:0.635271974338855 96.8480287261495:1.68239171215999 97.0288237622799:25.2689395266338 97.1017755521257:2.02237730179238 98.0321729846947:2.39973397612691 98.1732109385133:1.45224258864287 99.0446369709901:0.640146030428464 99.0809102462065:1.04220104162904 101.060126588393:2.86752175559697 101.808020869408:1.93784731935509 103.039354852042:1.54052536578152 105.070192167227:3.15712604336895 105.073499960915:4.60412061177369 106.073420498574:0.599865162523341 106.077071953673:1.74758712152877 106.086657377752:0.936159716698172 107.049550273367:1.61574365751468 107.052792327663:1.55240844696056 107.086007634017:7.39383614068211 109.028586015629:2.09323283510923 109.051848847538:0.398092311968033 109.064848369364:0.837048536067041 109.101479276832:13.5128425150239 111.04435461327:11.7278346213683 111.080877502984:1.47857617183274 111.117134777802:1.7940453089259 111.827836225532:0.108998528666744 112.03967936655:1.9019669599332 112.047728777681:1.51493557963799 112.687720724834:1.9264185433998 113.023907925873:0.743029731337972 113.059961051497:3.73887959049792 115.039200022973:14.8947405305566 116.042702662903:0.138723242655725 117.055184776529:0.171789815995875 117.091098117627:0.282267820700384 117.670642408281:1.01376307199134 119.085550792516:4.7758769164879 120.089487808288:0.750614638040067 120.760544279685:1.7465029343599 121.02850162495:4.80555075564451 121.06509960084:2.99260315635827 121.101655408065:9.41058222132334 121.310337671862:0.231656125542215 122.525889242341:0.27848394420648 123.044447228659:4.73513059453383 123.080490835825:2.19840836373259 123.0919161162:0.556158652190654 123.117249585569:6.68075116909802 124.120316535846:1.63112270460247 125.060004766459:0.3357441489755 125.096238938605:0.315302313725523 127.039259146021:2.70721226949389 127.775815613533:1.74910946177504 129.054729392364:19.1595062382647 129.244378440333:0.883912723873313 130.05789502902:1.03238707273457 133.049648912765:2.02861848869481 133.086072357669:7.37306433712728 133.101033539294:5.4887272105249 134.104723453152:0.391724951928147 135.044548957617:0.581786768951467 135.080636058459:3.1732341057816 135.116587837739:10.2224441893676 136.120584954627:0.146615783070985 136.542263278842:1.33906593006242 137.059809857065:5.34239614038039 137.132472764605:9.65418492800801 139.03922463296:1.68541390107302 139.112036264927:0.0746921150476526 140.034225858868:20.7869950714033 140.554281797062:0.0765392281763753 140.6026398648:0.481119312454032 141.018524756617:20.1869231817879 141.037074287183:1.1351668993878 141.054752066221:1.28076596374559 141.090671096619:1.2622796080433 141.541393707482:0.653310734145642 143.033808192491:2.40910360332061 145.028659386032:0.230465470355954 145.100833606758:3.41657246280892 147.044111379703:1.89540884683452 147.064762891401:6.00583056676907 147.080502262845:1.54144385323552 147.116681330991:6.66064573129499 148.120367673022:0.37789944766508 149.045136773194:13.4885139262391 149.059681254647:0.936898783642882 149.09604547336:1.2317241928536 149.131971738276:9.4447036317345 150.04430913711:1.73219630333483 150.431589650225:0.12303994088086 150.79334062841:0.900256959372691 151.041103169741:3.01286927351613 151.07555716667:1.87959920736478 151.101417892944:1.97101321717988 151.112007686284:0.975064478371406 151.147910910471:1.87705641295201 153.018269532426:7.19098281668309 153.054793018863:2.00123052489807 153.090268931128:0.868719937349539 153.89103516254:0.998719588900434 154.021611977788:0.802030750311083 154.527213204915:0.104884198184051 156.039563261682:0.233780694690685 157.049598879179:1.9219199055599 158.044791946679:2.58830457696708 158.996645485762:1.50557636934269 159.028633031349:4.43107249603079 159.117244806879:3.67160655635785 160.119787129326:1.35713367608235 161.011891618466:0.370031379900139 161.059824915182:2.18089264633791 161.095606249203:1.10678125979756 161.131921581075:6.44899654155029 163.039187597811:1.07455030769243 163.060743641603:2.57132198454382 163.075428034732:0.625415024587209 163.111853807565:1.67733511884069 163.14811087559:5.54788074699795 164.151209394357:0.978002570870082 165.090768544872:0.521979715168969 166.673376857517:1.44076545942946 167.055862572982:50.5954956529471 168.054590005087:4.62330994733248 169.052267568838:6.07749572704771 170.996734277347:0.600285729373968 171.065259906774:0.638300870874542 172.108737054716:1.12999088202966 173.080503252509:0.670456380814422 173.132236651504:2.26386676520587 175.039334493762:0.584659064593416 175.074844264606:0.959751415066744 175.111714289366:0.294948555704016 175.148626041853:5.53711296292072 176.055695042417:5.75621355016648 176.151809493951:0.48061741895747 177.00722230567:2.13444446387069 177.054450850767:13.542577587977 177.112554291313:0.446707215929771 177.127004948115:1.34316060521602 177.164010107242:8.25201555144366 178.058039604669:0.98015600005583 178.16741152702:1.55517996698809 179.033454078621:0.459016286325714 179.179509401175:2.46831972630823 181.049518403445:1.54173253134228 181.070676073483:4.56823001440661 183.029315825676:1.80738165564834 185.012305730682:2.31067091174699 185.132040579601:0.485504300072425 187.148246362165:4.2966592369382 188.152379418015:0.850079413991564 189.007314397237:0.374435852090912 189.111572789683:1.92898672906219 189.164037766882:9.04867920764293 190.167333766772:0.0269072537483084 191.034022154422:1.56646972472455 191.179731144423:8.77536730492739 192.183238790825:0.0549426355073164 192.33592546372:0.385947667586788 193.086741417637:0.701568895748934 195.029472946125:1.0802784280777 195.064574554111:0.414432734402076 197.131516828836:0.680204693016791 197.853236493928:1.32972053811584 199.060662508539:1.02962785395688 199.075787385157:3.2271683826974 199.133323085842:0.382620467702317 201.163541828684:5.39140962109696 202.166985997961:1.12389707232108 203.023365886555:0.184805949988229 203.070002039218:1.1560966612926 203.127656048445:0.996034989164878 203.180125515716:8.66613995233681 203.265342183884:0.301140857007129 203.40747133113:2.07578182676902 204.183150385945:1.40586811400868 205.08628141665:1.00834724130239 205.15917793779:0.67495368751124 205.194761361845:5.32868150637616 206.198206310429:1.31247663719498 207.06516248487:0.0320912528092559 207.116011840057:0.490006689260394 215.18013456595:5.13624864587827 216.084351708264:0.338402110801714 216.182706710452:2.01136971514326 217.071393595105:1.07330847967094 217.15853998677:0.811093815482521 217.195628057559:5.27079316534366 218.19790326448:0.333813111902289 219.017870935239:6.80233426590761 219.028707443577:1.56784797392632 219.050207992341:1.37091734932573 219.06415955561:1.99074898154112 219.174080510575:2.35030615237096 219.211167838079:2.46369438324218 221.083683916209:2.76634037410115 221.190081501722:0.979282864702794 222.084787258063:1.37956447174786 223.062936268052:4.57922395142579 223.081686472221:0.22215754018695 224.064972577039:1.42649367709437 225.042577437566:14.1111732978428 225.061992312166:0.216707462949456 225.075663584677:4.42922788368233 226.042896597406:3.20134402967773 227.021579401359:0.925703378169201 227.039263651569:1.94150188592641 229.018919516353:0.73924438790944 229.143211265221:2.58864941739158 229.194785267786:6.65870856980636 230.197688843084:0.666116222174456 231.0546574453:1.93476751592811 231.065597172075:12.1206496881889 231.084858270503:0.0210788398950699 231.211352498886:1.14955577676898 232.068115165759:0.0391521842484059 233.080350385342:5.29185716106507 233.190239133758:2.39442662037477 234.221405093081:0.75180563203738 237.015518868148:1.78058033936075 237.028261193971:9.40302441507876 237.078730732552:11.430823302304 237.091150112203:0.283998696544133 238.079657460223:1.09995668607889 239.07740653523:2.6189986808844 239.095055675416:14.3102609854876 240.082633366734:1.55288406109271 240.095157138356:3.01556004833986 241.071309889133:0.625782321668255 241.091495211471:3.56635214525953 241.194408611728:0.444835902254794 242.091494659676:1.21624772688217 242.523782969543:1.72989023464732 243.017298081784:1.33274530336901 243.052088205935:0.136003858236958 243.06504266582:3.66241130525652 243.086810863101:0.871691256814828 243.210694641:2.1776238018129 244.128375098459:0.567907895617214 245.080715290691:3.45264578341399 245.137694886441:0.694977516152574 245.190385038686:1.03727198468487 247.012970172744:1.18023879474151 247.205400238263:3.29374563804294 251.042856920575:1.09722181966709 253.073917962291:2.7165753897473 255.103951239292:0.0801200919609327 255.210780304653:4.21746477108949 257.226540276549:1.96905907150028 259.169511458715:0.599050883278484 259.206239617255:0.452827741586566 260.020284886254:0.629001294830155 261.029123816019:15.1791505494015 261.043820488874:1.07911623962556 261.220977262018:0.254535995783477 265.085358205665:0.340785856775028 266.999687948837:0.632034953987119 268.979039913463:2.01580711598262 269.064645356668:2.11628253516538 269.081412956289:1.01869044082324 269.226727258559:1.54632392463076 271.205129662892:0.464337962207798 273.027082713059:2.62254071689758 275.006708025984:0.463998196765572 275.237180246533:1.33951504585018 277.216003462899:0.997867799887536 278.030584879123:1.24900842650136 279.001635424511:2.16101541260466 279.037969626292:22.4189756068485 279.055424948653:0.422293660454857 279.105819724187:0.080228319189713 280.042243476414:2.2760021297837 281.050802118178:0.946697685952997 282.051025704891:1.65708964399542 283.030387097638:1.31939594061227 283.059916938383:1.08322398922864 283.1697730385:2.25954710535166 283.242725863312:0.672117438861058 283.263569664157:4.21148314042989 284.030199701556:0.795499251639551 285.010071750417:13.8609331544949 285.025988500515:0.614477456483756 285.075761602606:1.44039522223084 286.009608790819:4.69993888274555 287.005604038177:4.61431321994504 287.236427646321:0.511849823099931 288.007879765968:2.8603226393809 289.022513046324:3.11633865355679 290.027122924566:0.0714561753603405 291.038884712425:0.59793824804841 291.231293177414:1.61007117690964 293.018081431528:1.3451355008672 293.053700399296:1.23169130783305 295.059880402886:1.05985548102583 297.028333385396:1.44886416918233 297.046104632251:0.467124803807736 297.075757530841:4.28754592725358 297.111892666503:1.37269427253818 298.079382429062:0.355246725680519 299.061859255151:28.3220256035084 300.061427497957:10.5810277049913 301.023618802868:0.0404888741708514 301.058683121437:8.31730558376968 301.253491043488:0.810457330510836 302.058310542255:1.72719853857879 303.020411799627:3.09851986165389 303.038535096956:1.23528710499019 303.67528103828:1.6861319150369 304.019668066129:0.807597864653128 304.089925438062:0.457740293456612 305.016423150099:0.509297356933486 305.084515070042:0.138388726012173 307.032955085341:1.0984966787751 309.111808371956:0.944222952095583 309.256916870548:0.990157715604005 311.055890439211:1.99851095669188 311.095478098668:0.402600055615816 312.096173891149:0.552116902922723 315.087268346998:0.420664468730981 317.018031968923:2.30154487128143 319.033640469288:1.5491100473919 321.049269997624:0.326348792176961 323.055984045703:0.278818661712506 323.0898538648:0.436230848916561 324.986659888845:0.481174818292462 325.107262004243:0.0234233104974212 327.091917192848:0.136776094822744 335.027769185468:22.2684813325766 336.032367382182:1.41761891536101 337.106690301384:17.3381488303505 338.110369078561:3.0396413917427 339.086087717648:1.69677742336119 341.018811818759:0.804433813762071 342.996904802778:1.43413739869415 344.976052662952:6.76268638537774 345.976378685519:2.8006479888229 346.973518690001:2.5663076600497 349.106881669475:0.98926307836641 351.12284892704:0.884755821718055 353.040196700595:0.594039561469068 353.319759770459:0.563117781116293 355.046955421786:1.44994925855616 355.068899071271:6.1106233375186 355.117364688102:0.487112920827431 356.070384930578:2.61790301015852 357.012323738787:1.90238294919639 357.065667670612:1.72829774328168 358.069817016904:1.61913353659411 359.029290117382:15.7387690468273 360.028335021992:6.11558953271741 361.026325137445:6.80690805610494 363.022224816522:0.282120970152324 363.122544782329:0.0736034324251747 367.044657822406:1.34440709817729 371.065024040078:0.137737974145083 373.080668384696:1.31667335002166 375.082624516191:0.716923160483611 376.496318380431:0.566652298186027 377.038095646438:2.24593568471654 378.042679058708:0.0948634893041225 379.118358675165:0.185352790349072 391.117576070036:0.915497879569202 393.059564659468:1.78128051209177 395.050567540709:0.475185074279034 402.982790380126:0.0477243656915923 406.357339480292:0.620634704845289 407.366792986407:4.04582455758567 408.370387254058:2.00438022104291 418.995732368741:6.60231383689651 419.994882496188:3.91513892920235 420.993851978836:2.86669220132676 423.361910757096:2.96112789537668 424.364116896946:0.271989834530444 425.379254855567:4.73300405665153 447.346505746053:8.50306089818743 448.350277925856:2.62114443766964 457.161028291397:1.65464740107117 460.949324830345:4.08537240663298 461.951116965262:2.41543552745871 462.948357464694:3.59289492833592 463.949894181417:1.83714363265851 464.948356035912:0.445410104690974 473.361368546652:0.777655984671102 477.000200848833:2.65494512040048 478.962457911547:2.79025168257832 479.962271285535:4.10870002032936 480.959302662211:2.58624904554283 481.96021905379:1.92043920459946 492.886004635289:0.135882338519459 515.299453218054:0.855893154008358 534.969653245019:2.02013075304763 535.970231009938:1.02036558472822 536.969529876058:1.4863728064188 537.968952888514:2.09474134079965 539.05914219621:0.760082026649193 545.350311113529:0.551853707911367 551.883957577047:0.335246726129363 552.981458159545:1.95743451896892 553.3572091599:0.83227733623982 553.980981491712:1.4629152715569 580.900516278082:0.0902885237356204 594.936232823171:3.83898010342289 595.727032974104:1.5382350885637 595.937542145308:4.82529835446379 596.933369859039:13.8600324717184 597.936348499505:5.6608165907227 598.934500143834:2.57696541241157 604.494928779425:0.539577376596614 612.947312943375:1.62102038641119 613.946449312816:2.69686067727441 614.947165080332:2.15825001919527 615.946366196746:1.72515876009797 616.941936490107:1.57703905312889 627.387239842894:0.815754033385558 653.927320374981:0.561823981542654 667.389273729554:0.608105166681999 668.960633803334:2.10538845390188 670.955258090154:2.80057566779197 671.951917812593:1.47031738617995 672.958725694866:0.581123430515887 685.397015628811:2.6574815395918 686.402227755064:0.940274777120167 703.408068241306:2.58204436057963 708.348981755011:1.06977708522492 709.437875332119:0.44633108077159 710.440380458293:1.28011325894406 713.395780313826:1.00514096858408 714.394191580196:0.62743945012607 759.398130518589:0.293690162031615 773.411799499207:0.675619337712769 797.599689344256:0.804402255702699 805.10695853118:1.7733639975614 840.931385311461:1.50222983575922 849.999162224943:0.254698527029122 852.210100268448:0.283959724268468 895.632420262898:12.127408614677 896.636024488571:11.8431442338662 897.491104642972:10.3343023503595 897.600359203663:39.9910989389548 898.49508661582:5.05434815974651 898.602719230003:18.9917369709359 899.587570403989:13.046858458278 35 +992 50.983321052233:0.973529955385613 53.0390068002042:1.62455283449822 53.5813620438782:1.14520418864956 53.6417440679552:0.351352605988196 55.0181994026531:1.48315486002379 55.0545548812207:2.61396880507147 56.0496748394976:0.663953878191482 56.2869774374362:1.45675987653312 56.7051543664483:1.48853618698396 57.0337755930112:8.8009867546148 57.0700606434277:10.5782881903176 58.0372427785212:1.31948978566051 58.0653166089634:2.35384519038193 58.0735511301366:1.31122327287586 58.2965389896505:1.17575425616101 59.0495272896537:3.99943615688326 59.0804376904573:1.29488806266059 59.1131042787671:0.183217557307367 60.0447013325364:0.639279654535064 60.0811979590162:1.00440576071827 61.0108561869688:10.4917167062614 61.0286395084297:3.0251932217702 61.7495513828388:2.0182642060498 62.0187223306657:1.45743325373955 62.3975261854024:0.22601663063285 62.9898706464358:1.27374411451854 63.0066468504001:0.324969371976206 63.0266223279955:0.955789968823375 63.9981219017111:3.49729085872797 64.0868969245653:1.29594641325149 65.0149017565298:0.393926205774043 67.0541878351303:4.03713646388308 69.0337291242896:36.4600045391559 69.0699805752528:8.1522955045916 70.0651860420675:1.18301937030315 70.4641165179693:0.354348371155917 71.0129075718091:1.59727621840692 71.0493458500617:3.64408311332792 71.085589725743:9.2142601118288 71.2327247391769:1.12283381085664 72.0809080848146:0.948010075827882 72.0890697632978:0.310134782719068 72.4153417913687:0.284182851582531 72.9371520477029:0.0193956167915329 73.0264525613382:0.74827333277404 73.0285765041418:5.48223105473238 73.0471027449151:6.10852561926041 73.0648636239277:4.53309439574274 74.0462680828796:0.627251423173892 74.0503835896061:0.597412826297988 74.0603205637795:1.23704162608867 74.0963783160206:0.894057460011725 74.5336156218668:0.266202648917775 75.0261688070224:1.2255180878665 75.0441902021616:2.46106343264718 77.005758827261:1.3062992480555 78.9668105968198:0.636164105582238 79.0213154116487:45.6717036091118 79.0542631962914:3.75492054105732 80.0120602702383:0.463791381781411 80.0245322949852:1.41319419502937 80.0494958652961:2.17687512742714 80.3043878254725:0.40050000345393 81.0006032816908:1.96331120414096 81.0171452501183:0.712435126834764 81.0336661182619:2.77115853481506 81.0525038899821:1.10818365978839 81.0699848237684:7.6084292382675 82.0292191687932:1.53449965221939 82.065481339577:2.61905763667789 82.0734781457252:0.772808612587916 83.0495391013791:2.93394270384066 83.0856885886846:6.45149772963684 84.0444587681921:3.60752621353315 84.0781007039431:0.506542673815431 84.0810316943899:12.0571545912944 84.1200682808357:0.292689657896432 84.2795431626659:0.488724994788579 85.0106138019922:1.33777950141366 85.028402052975:38.1099913488078 85.039836294005:2.26860764865325 85.0645943975961:4.66983371885608 85.0841509318616:0.840561529901409 85.1013963082783:5.75565426851055 86.0320165722476:0.49779611849659 86.0598540895801:1.34210223146544 86.0966021429106:25.9260162492882 86.0995094672539:0.801239508325174 86.1045133422453:0.163519992162443 87.0439920696356:54.446464526062 87.0999420722649:1.97354587107442 87.917928337528:0.986440097150164 88.0473713521322:2.04841798661792 88.0758861293787:2.4399366600131 88.112293712518:0.0178773797490557 89.0598154896538:28.5124238163942 89.2546762308223:0.754035362577858 90.948057181023:0.304419792115923 91.0389792596451:1.9651010081284 91.0545670340977:2.00415782769217 91.0571783833144:18.031772941793 92.057018286945:1.67749876582963 92.0607881121772:0.820747780506852 92.9827827255888:0.390199354787039 93.0543667831164:1.28034194006418 93.0701310644277:5.07413638521476 93.2131905844945:0.68623772327305 93.9407556465451:1.302113077017 94.073108584456:1.23527191579075 94.3768851123151:0.835098925560562 95.0162579021692:1.21995289585758 95.049135487299:1.14364801818202 95.0856373493217:8.1403286749751 95.7037565271519:0.795386192565899 96.0888075152243:0.608116104473979 97.0284957774866:37.4533689953608 97.0652592272414:2.10059202824181 97.0758860648872:0.810063781806099 97.101219425569:5.33922772962827 97.4672780375385:0.0951113014704291 98.0317322995772:1.70608866740876 98.0602617298285:2.02319894681579 98.0963169077653:3.3848503172916 98.1045609903718:0.346605171429609 99.044256432514:10.5285982039222 99.0806475421079:2.79264911138682 99.0921868846031:1.3885759732007 99.0994122203327:1.01534738341204 99.3485875600229:0.34483220000982 100.039424620038:16.0949232691141 100.04736111342:0.854945922558919 100.075767848498:16.669067183821 100.08353071536:0.629530150912093 101.042536053096:2.08227619863583 101.059666633365:4.07117436408636 101.079286741361:1.55934600426649 102.055166342839:1.10095734055296 102.09154278336:1.95953618912224 103.039054769265:1.69113435748708 103.050020228732:1.5324273034924 103.07518125801:0.0345112613837662 104.982761537105:0.669126518028329 105.055079385511:0.687618216216039 105.070079350293:8.56357339644887 105.911326618781:2.11877420970166 106.073516205483:1.211022964471 107.049248159555:11.7055367059393 107.070572734884:1.11285242450628 107.085539224098:5.05052897425048 108.044239359602:0.645819295180018 108.052550430847:1.40599012928657 108.080271303152:0.667350632693388 108.089052305919:0.958087113501117 109.028690146517:1.37296152748399 109.064613037729:3.36228222661254 109.101150541085:5.12937265898803 110.060188502323:0.809328914859501 110.104583463821:0.955194699361865 111.043930109722:2.60759801426595 111.048233725224:1.51577719196367 111.080669124089:2.52335879466519 111.116780423564:1.6252396364129 112.039841825693:2.76781838182681 112.075832505106:0.087074413578598 112.083564353972:0.895946544644718 113.023780772392:0.0997241069084926 113.042528527066:0.857298726998149 113.059888904524:1.61020150826974 113.096234698902:0.620105377475798 114.09146991296:2.48706799648652 115.039201675447:50.2249668404792 115.075087638988:1.20915090289893 116.042323934232:1.82598873496277 116.052616180326:1.72550808758342 116.070561317409:2.1726601972994 116.107318105026:0.610804755209157 116.767072159484:0.426830601397834 116.984777932366:1.35871254137512 117.054689828576:1.60058094587264 117.070100851358:0.776792023846211 117.091010430588:0.932806265942994 117.113200434113:1.78178513052869 117.935277105414:0.444797974114798 118.072937115672:0.747402513966507 119.049177296117:0.614518345813415 119.085834934008:11.073972422103 119.118021208856:0.136375551779537 119.871187070686:0.997082988931362 120.081027940904:1.25436625435727 120.088761726522:1.64295050498581 121.028399881681:1.98018031387619 121.064804177932:3.48020354739263 121.086159347952:0.0901259757633954 121.101454161616:5.39692801095423 121.337464802839:0.592293860139094 122.0319316538:0.11379224895384 122.104540819724:0.74444699564186 122.938994360343:0.0930651597326267 122.993083951849:0.267528159622293 123.044159116591:5.39826324744992 123.055393832464:2.06865157524449 123.080009103409:2.5640781478726 123.117090634079:1.1821741265741 124.047515906826:1.48658153258488 124.05215541:1.16774761058729 124.111841097988:1.44336209973101 124.120542721315:1.56309390363643 125.023451634504:0.861758583165522 125.05981799274:1.64344409608714 125.09602050873:4.08579540675483 125.132409519441:1.48425866131289 126.055170785801:0.351216074068114 126.062611159738:2.8004750377207 126.091579877234:0.0318582167015662 126.098905735123:0.440413568450788 127.039273661329:9.61260869532454 127.075438319245:0.582351428827603 127.111938372006:0.215654657948249 128.041943107031:0.757630256747745 128.106968456322:2.2510948154592 128.881965525279:1.0618517654725 129.054606804083:0.0633065431587616 129.069914733797:0.125951927176002 130.049938678494:2.00861312963522 130.086466920903:0.125893764613677 130.158895249172:1.20736328032713 130.979345052981:1.67473497245379 131.000119137731:2.6120508454586 131.049281916402:0.990745048066013 131.070583555756:2.69256617100904 132.089274236618:3.07396878603668 132.101654858618:1.02076329881322 133.049523180223:31.1830612392141 133.064776610049:2.57163988626976 133.085766191408:8.11245808825439 133.101386017742:2.32028244186665 134.052906013657:3.03979687910292 134.059646228014:0.119472062676422 134.104413844144:0.15834104962698 134.956091142404:1.98884309519431 135.043990987183:0.501239232630555 135.080469378911:2.27012573772996 135.116811264787:3.05525101502677 135.187172446365:0.429736866249352 136.075565750407:2.14197437785326 136.120032503051:1.34430833284764 136.953364938027:2.15685793915614 137.02360721607:0.127128194608785 137.059893536121:3.08951327533765 137.096281823792:1.41932073330928 137.107599279528:0.149555437572174 137.132500281996:1.45421369871054 137.775038847459:1.8971094631674 138.054977513656:1.26060516337266 138.091499397867:1.97553869904404 138.970901730919:2.63102259044443 139.039111777833:1.0095931715999 139.075459829833:0.570462922092076 139.111779826679:1.92971593146834 140.07068069643:0.318967545739378 140.106862329394:1.15495734563739 140.95991434583:0.848813785340154 142.122735163078:0.246808172214077 142.938985140834:1.50176008304951 143.034062053673:0.776358349247467 143.070767597337:1.61862758856771 144.080812338076:1.85516563911894 144.958739461523:0.904253391055656 145.015476714209:0.952570173162448 145.049619141042:9.69670418862315 145.06475648683:3.80475695429068 145.086057073337:1.17558687328344 145.101378073382:3.97286017573741 146.060277082249:0.933287731591913 146.068222490735:0.763005791307354 146.974102115317:1.09264996688724 147.043709831987:2.92849808590997 147.064954670113:1.17182465447698 147.080520156979:0.759510376959015 148.972236707693:0.812195042798477 149.023411919149:2.25532112162068 149.059887889708:1.12259271067386 149.096163268488:2.97135875218804 149.132850354549:3.15004765773703 150.054424287139:0.473878433114748 150.092373979435:0.823544497132708 150.135389847602:1.24697523408227 150.951152626579:5.73066704611041 151.032115872471:2.37250475826346 151.039094055771:8.05397807743753 151.096880312426:0.470998332028482 151.112031942607:3.1475464972639 151.147718634291:0.926030342964793 151.951375539406:0.827972569043897 151.958443357855:0.971076640343903 152.041289064898:0.605441040469099 152.107336386309:1.35882652874177 152.908223202024:0.804332247957656 152.951388196515:3.35177592138023 152.966716198702:1.70940603711721 153.0185532476:1.12765036829569 153.054546830654:1.27621629031053 153.091338069622:2.74067786592886 153.102425601203:0.962817437549799 153.12762454623:0.527921710321949 153.959099983626:1.82612258212532 154.086294894016:1.57768143560482 154.105579118853:0.325302020386408 154.122440831583:0.371485001443489 155.060549942866:0.649019470002192 155.070133897745:0.347609057653122 155.085245130928:1.13261575228089 155.106655125803:0.575503956945331 156.138145026924:1.77127654914502 157.064792113684:0.395663491210301 157.101680596487:1.7573200977854 157.965952150794:0.458437431159056 158.081601559604:0.488958633572189 158.974228471481:3.08459130684332 158.995421054409:0.992308977125467 159.117058990171:2.5417486640595 160.076055072826:0.0102785496689962 160.09650047442:1.23719188621227 161.025763875268:0.227560529296176 161.059741495685:2.36978675277273 161.080649810089:0.296086129089983 161.096262123411:3.3065801194927 161.132881224444:0.929760460094853 162.112909777562:0.835103702111115 163.038744165552:2.30636177788326 163.060010088786:0.393791763356708 163.075395320538:1.31880120246895 163.097142309266:0.164835337016012 163.111977736865:1.35000246710145 163.148021583079:2.30112135723688 163.277059886458:0.799091540808947 164.115150288362:0.21253732623858 164.920648970915:1.49189871592967 164.966968783931:2.46216463017189 164.987897433857:1.18595486223313 165.01821962072:0.0528328925919266 165.054948233718:1.82935980250571 165.090920733601:1.04679994697231 165.102835368478:3.48359422545184 165.164333878876:0.950877079032457 165.93854057859:0.657584202226475 166.049580224939:0.861292728796886 166.086823654736:1.76075369336424 166.122693749022:1.5695035647661 166.967281031654:0.566806913920771 166.98203200328:0.241436330052469 167.070718389937:100 167.11816209913:0.0140132327053401 167.14372519809:0.0212705965594297 168.065942881756:0.764881273734905 168.073540790346:13.4166443747938 168.10170808584:23.4689299575757 168.962038944685:2.50751584997225 168.983348841107:2.43638603841742 169.049910604152:1.88207928890679 169.075789293317:0.565770399898629 169.085778827577:0.460194067279984 169.105893953472:2.95701243074152 170.117633315532:0.128772019778167 170.154042758097:0.167913979064212 170.99584127823:1.08672362671215 171.064926656296:1.27661436914437 171.116828889703:0.640901658620382 172.990681672879:0.854664206307389 173.011190397979:0.58005972093651 173.045977178826:1.68394725319561 173.060004919971:21.7866998590503 173.117086364413:1.41596855050341 173.132799060164:0.754008923589661 174.062906407499:3.37108191534074 174.134991065468:0.181482209325973 174.969697141378:0.718631257559998 174.99007832505:1.25625737104211 175.025823241897:0.912485461080238 175.075309893943:0.561833736381919 175.096639960174:1.64102827523925 175.112021181881:2.18623767757331 175.147752466856:0.64022031283247 176.070662265195:1.66411824006886 176.107177515105:0.202086583312266 176.968473783483:0.509902522399009 177.005785774103:2.43795405348934 177.01869901338:0.211393597432579 177.054551316188:1.96663227902766 177.090812345756:1.61404944374083 177.111805964852:0.0859283388300768 177.127454411268:0.152328416469155 177.163760292922:2.20849790419419 178.050307886202:0.21963662537674 178.123348047688:2.92046363271934 178.131051105197:0.682217754548265 178.946201107533:1.25621853092928 179.003085201436:0.67852929058874 179.021711325939:0.919794791558575 179.034858325879:0.37018402811808 179.070341302291:2.37943200493607 179.098997057372:0.133582942027045 179.106937873471:1.82901725665012 179.946846527678:0.478658448479217 180.065354043521:0.97467430050147 180.944567662768:2.00104322458706 180.961841589388:0.467886506745494 180.982111036308:0.121143624420532 181.049208515713:32.0633012467906 181.070504901728:1.79442725249551 181.086143047391:1.07282268787608 181.122538659522:0.431210031283077 181.915055778385:0.63644448255173 181.935412559132:0.585544827577023 181.969324331253:0.731548972688093 182.045185548904:1.07251988053586 182.052526872596:5.82534686499961 182.081617080596:2.06895567657074 182.117887804476:0.352222376174067 182.94437596675:2.05046070975421 183.028917457693:2.90471562962608 183.055603417965:2.06374563241963 183.064951180701:0.465284116542574 183.101904237978:0.752613315453874 183.11330390432:1.05483398209842 183.930715571384:0.279943172569624 183.949350910586:1.62818661235376 184.097008561123:0.668402597996964 185.011130930968:2.70014086372441 185.12848795906:14.4964114798114 185.963604285703:1.13425972826296 186.104459778226:0.861062203425409 186.111937875421:3.19276128455066 186.132092855:0.56416728734695 186.92818558168:0.00124666202616359 186.969054043308:1.19731338796103 187.060432478264:0.823804591079912 187.112013067353:0.217277580389652 187.148509722732:0.494535897227772 188.055902874793:1.67024552319709 189.005653573052:5.72088897279828 189.018030324607:0.137626715999684 189.054641403822:1.94587216799684 189.090998117735:2.13078651944888 189.163984690283:2.12119434082192 190.062495208458:0.442629861695013 190.966246198374:0.59152811022089 191.000970322284:1.63012407491633 191.033783993342:2.95682124234766 191.070241761802:1.9826165380477 191.107504732662:1.73036111499003 191.143016235936:0.444357037863932 191.179596985378:2.39320837293103 191.953899932199:1.98832463961884 192.065810872669:0.0838861458388917 192.102255461329:0.102345192547925 192.961669072502:5.8552492293435 193.012396120341:0.952654320351832 193.049848773303:1.61526772107993 193.086292664779:1.88085930156473 193.122319439259:0.396988289975362 194.013962961718:0.337994089536071 194.081384351787:1.65922616208501 194.962503686803:0.25546073435713 194.999733818179:1.52248250830704 195.010069104802:4.8981093315443 195.028811034279:1.21904082837036 195.065264914372:4.65462284995622 195.101379927607:0.785729991796769 196.013944675086:1.89502319323687 196.067920251724:1.71600669789818 197.011866068019:0.270351202598178 197.080880078739:0.34794175432313 197.116932594418:1.15348603767214 197.129485434816:1.51758940598884 197.91085567932:0.0274627439350049 197.957586139357:0.186374824758745 198.112317190245:1.36447244010275 198.135974401798:1.07952444414235 198.969486017926:1.06134791447038 199.005125651396:0.722064887372283 199.02627495149:2.02697979272831 199.063304565002:1.51683906827179 199.107353156768:2.70524968590583 199.147435708743:1.62304564335965 199.887677350415:0.921970974652375 200.127951842526:5.96986722906731 200.956494218293:1.94242806131263 201.021296609687:0.542329729215247 201.054117455585:3.82696137268877 201.1120807862:0.243501911455875 201.122950484629:7.87265221014553 201.163880639774:0.620058960107937 201.941910584961:1.44315269770692 202.058152191791:1.39963731211227 202.106897589356:0.176929002485311 202.126395882651:0.0446146850726446 202.953789767366:0.572276334004199 203.020901413136:3.18045347412111 203.070467073779:1.36297751418222 204.138514057005:0.833232743666249 204.962412993477:0.793016709139859 205.050223368835:0.952808847802087 205.086583818125:7.41811640604774 205.122443051901:2.41764271858792 205.15968673847:0.535688204963688 205.96212271038:0.346191824391269 205.987639918476:1.13310114355745 206.089474533883:2.24640069302238 206.117348157469:0.709228519079443 207.101873460116:0.300790428776527 207.13827110226:1.12430308334778 208.09712957048:0.0900119469567421 208.883743030729:0.547659112022978 208.977278858221:0.756940190721956 209.045624158376:1.77477515612334 209.081958902499:0.0955717720628771 209.132614868262:1.83823898345876 209.964741245612:1.08048320396052 209.975107617357:0.406852447899362 210.972295328579:1.43383873585417 211.026569853037:0.571262468269302 211.147596580101:0.391311229506048 212.128597608748:0.732202553503083 213.816734297502:0.66510631589474 213.832150935707:0.298216041487739 214.107558385451:0.475973580706086 215.102680901031:10.9597459832028 215.142124060982:0.0624291601419302 215.921279455161:0.555229057568671 216.107067617704:1.56454234251032 216.97998704534:2.59108431920216 217.037552317698:1.09281550341416 217.050618373657:0.146979223205494 217.086052218095:0.559176271427266 217.10642645804:0.963415368879132 217.155177692781:4.01513090363222 218.013143022376:0.350426912210379 218.155578313722:1.12893091128655 218.977857518235:0.551578765846785 219.028432957776:6.43298307210114 219.065277815033:0.0119430132824132 219.101963287574:0.0541736388906549 219.134170430865:4.47090349481459 219.173905098775:2.83217188058487 220.032708214217:0.500955334804643 220.09691146017:1.60122684494313 220.138677828045:0.0242111476029545 220.168789021791:1.01451410937806 220.178664014237:0.363575113422994 220.996074572403:2.02603908774724 221.01089180901:0.356686266671381 221.045151180928:0.0923608997918054 221.081167361782:0.891461408827212 221.092122812754:1.03458161922435 221.117007708757:1.89723458943072 221.153510101188:0.693589342785374 222.112410660511:2.68460742855804 222.148835836074:0.14217051279126 222.991074845952:0.253108292536065 223.005717369406:0.372265953253382 223.060713468014:1.3437956624228 223.097183939445:0.626964846391513 224.899684782285:0.924699580479876 225.886175233599:0.154541347028752 226.893953747628:0.324681871388697 230.153555758582:0.0266676529726122 231.0290297154:2.3827560537386 231.065135195988:1.12071928715723 231.89781482122:0.530495905676786 232.033197090941:0.168066616321223 232.170135806887:1.30338366301312 232.884233656164:0.374892904269352 233.045160023492:0.697118507015439 233.081015678294:8.16772119519467 233.150002157759:5.0550391713669 233.993704334334:1.49490241852814 234.084282491995:3.29863327575659 234.899459443813:2.60961163897149 234.990248322:7.16688356214317 235.060715589396:0.756207804012949 235.095855962728:2.8339709594332 235.169446916952:1.26361913264787 235.992701321291:1.27163962054191 236.091370786921:1.9349190919482 236.990614060531:0.324810577583496 237.020430957053:3.09181526458734 237.078808267056:2.70966092309082 237.148368003594:0.907602478012951 237.888009112316:0.570293840020206 239.057754043946:0.284560079825955 239.12787901391:1.44121761409472 239.212590207816:2.17420750726182 240.215490761126:1.02751787758191 240.876491012027:1.08637822199357 240.909561312667:1.40716919264523 241.050960007917:0.830017647940527 242.90951081199:1.8105906734717 243.067008848757:0.319917171108181 245.044368833046:2.42423546695487 246.939183072941:0.203629525291919 247.024131059963:0.274266991978562 247.060709892169:0.486353872757693 247.076603267415:0.0463479514699791 247.095998044698:1.06824120900003 247.907281785581:1.80153989385417 249.006252611054:0.79317838622334 249.021704542256:1.98502064775977 249.040353614455:1.73776165490177 249.077499757458:0.757109865846664 250.02334356471:0.796486496373707 250.894305975322:3.75086246596656 250.914543867457:2.22690796485256 251.047155114048:0.588480571856334 251.142737242673:0.96078207272381 251.894036378548:0.547212778177815 252.003261733096:0.896937119557908 252.876976374405:0.485325388992207 252.894010521546:0.104677969543937 253.158074860948:0.793011438776455 253.917624197878:0.368424593365293 254.173918215306:1.30334292801075 254.890091889691:0.550024516090647 255.001410210833:1.76652626950957 255.06680574901:0.362015656801875 255.101541437863:0.909099161601687 255.210391654973:1.10691339255706 256.904722062778:0.146599190090217 257.081971717775:0.396372290570212 257.153590194098:0.540937654133658 257.222651292476:0.734682617201206 258.07743513914:0.0869961891336885 258.225728787157:1.15378684228747 259.081251761974:0.866599917849191 259.947517787039:1.83026999837975 261.023242383523:0.328686303242928 261.039495095366:1.76813100999967 263.055182206622:0.127457302872452 263.094060512794:2.73008368107465 264.909415614777:3.68118636227128 266.910479517085:1.79042854787326 267.133916225417:6.81482067694043 268.137171455504:1.64405545486601 268.906141083689:1.81232234589702 268.925251228929:1.05115134350974 269.044756651915:1.93658557396194 269.153633171361:1.12809310025802 270.903673946772:0.390889678003369 271.059446944929:1.1301660610478 271.09737777933:0.0794664915036568 272.057439667373:0.720962908074132 272.901632262468:0.304620996463702 273.020779715148:0.308375145762094 273.886691791184:1.79458682341358 274.894436008493:1.13497532629396 275.902765961695:0.50392301547033 276.909765508646:2.48850505596472 276.927405984404:0.034320686548525 276.969379485713:1.26660581347879 277.070945620206:0.574550466060254 277.090605689633:0.206644172690554 277.902733055226:0.074735695641005 277.917578638159:1.42102048517108 277.957083801852:2.29429384854352 278.925526046242:0.0622917559029078 279.104487735542:0.33551386969466 279.243088839726:2.30016887483444 279.87943402916:0.957832115969363 279.898532589741:2.06038284795776 279.91597655679:1.1989080823263 280.246134706832:1.27153364451321 280.898910986701:0.967055339622982 281.120315621637:0.772587304585537 281.896533829225:1.17715239969488 281.912554383222:0.0543203881455987 282.902724330905:1.14099934520067 282.919824858115:3.14343811028339 283.129236876139:3.27396073949262 283.263547099358:2.6074781040053 283.921040653102:0.205903765947172 284.131828896031:0.482240679261718 284.966005316722:0.247783482502536 285.075420853385:0.821880033803369 285.114623293971:0.84444114878457 286.895434857886:0.955236718343572 286.932315053108:0.0742056834211817 287.055030237774:7.77308680402949 289.036505331377:1.26666343348774 289.86978129218:0.511053725506977 291.124586810491:0.997516433566843 292.901972421627:1.3589920625843 293.080514326073:0.954964313113381 294.980363180546:0.069204560934674 295.096250357103:0.252134428723239 295.926952880833:2.63062347041717 295.979743514523:0.674658904870732 296.934938056737:2.11140738565223 296.976255557489:0.380556429660789 297.075626621241:1.14195275733094 297.279076028352:4.86890361319377 297.910137501356:1.00066352462754 297.978518768767:1.46708273598608 298.217307292369:0.784815412201861 298.282486204576:1.99277150994136 298.936025152719:2.14584466710055 299.055021364198:6.80971681116598 299.160131566168:2.52420853030642 299.831158543101:0.470831564736952 299.889822184538:0.682577949795078 300.059694679123:0.600876289473358 300.164688828353:1.46593919630627 301.082728962525:3.65140089348582 301.14073441156:0.278968224268794 301.977932010014:3.30908870259687 302.912889667589:0.775462080185837 302.977115724158:0.546841029730214 303.086938668155:1.20929040009707 303.305195412935:0.872873065349796 304.30843428101:1.37777069767246 306.920210843813:6.36522923158401 308.072621871524:1.57955722874821 309.026684663312:0.578617575112701 311.054731547118:3.41218519775067 311.295163640555:0.211380447337562 313.070767784255:4.70039891272257 314.075364099636:0.000172496011157165 314.141294033023:2.20927715767589 315.050059011092:3.29044661723515 315.155830315032:0.108731457818604 316.22738712628:1.71470870816075 317.084323543932:1.18630095785908 320.829757867027:0.839808466310613 320.958133085621:0.656481944949562 321.315562381909:2.09619553315723 322.822732867577:0.36745651137079 323.055572530105:2.09892571859206 323.079716443732:0.99209424449771 323.830836968942:0.884760149423262 324.930572035074:0.801138874128623 325.034445367479:0.46463426663863 325.070308591896:0.873939744692539 325.119803458554:0.520648481600058 326.915176996481:0.177881222985674 327.049648871007:1.10241240491597 327.122697051248:0.618256449519713 327.96707273362:1.171350472648 328.927037651674:1.87152213388263 329.065582032863:2.93781087222449 330.08189335343:0.70013202334516 330.110195761298:1.46607062226746 331.044942371736:1.10131874866672 333.079244374029:0.708410326269865 333.1518273983:1.62561927141183 333.837508826706:1.64980242461027 335.166983853435:7.39916059334044 336.169400538354:1.15866815727884 336.839882894169:0.868678620316333 336.967302224857:1.32164128797351 337.070923493533:2.72479481048873 337.183080771494:9.9159075529971 337.974307639267:1.41944066044283 338.03623013522:0.258479911126711 338.055614737446:2.10939858266058 338.184461252717:3.08932789541728 339.050909614109:12.4095207369608 339.087901060286:0.510504724119678 339.198131362218:3.48947722598737 340.054978945345:2.05911426408245 340.090986005354:0.342024844255419 340.201464757453:1.12296546633927 341.030394784013:0.740762137887703 341.06578029937:1.05420420745111 341.305926035163:1.87809157877323 341.934686814816:1.56353508252895 342.830320804296:1.14305774855426 343.94744657421:0.781059373685064 344.976967357592:2.05696985295256 345.977488768275:9.94522376548601 346.974731060938:5.38122565523571 347.973825578337:1.17639016532999 349.848275506779:1.34011387666342 350.854425578478:0.21919167426332 350.946526590079:1.02732628872469 351.846880278095:2.53898403272545 352.855230992653:0.621037822804233 353.064743553785:2.48966351454289 353.17721608102:2.09649619897447 354.067478737495:1.10718984399018 355.082445732749:0.805979331509991 355.193826857702:7.39855449814556 355.2459542539:0.798007010087967 356.194499862284:1.43351338259659 356.214445444422:1.40901328550445 356.849222880611:1.3729654222697 357.060828704337:1.9048996811176 357.209154883015:13.1401141317321 357.849543533562:0.622453942745693 358.211946206662:3.47379366284113 358.842739098651:24.3254514968706 358.970060512071:0.396452975225791 358.986282662867:2.57789677807123 359.846466749538:2.84969699693139 360.838572146398:1.52906463756226 361.978549708556:1.32360409199313 362.839950777149:0.783112522905712 362.979175410592:2.51353560578804 364.227200849243:0.627993252816987 364.835906255307:1.98477440631194 365.066813117281:3.06349564171586 367.043530868708:1.26772835835775 367.412591555351:1.19385710646428 367.85914256637:1.33517600119693 369.061640267934:1.38598382380812 369.107871738032:1.23425971007405 369.134598992586:0.248280395113012 370.75393943113:0.160116384654445 371.076264064164:3.01369184811086 371.224493507255:1.95076607639797 374.855211928763:3.65328701661471 375.219366195:3.96108629860813 375.826159430153:1.24564580787823 375.85419877107:0.184202537914499 376.222133469879:1.5510286060846 376.853720469625:7.56037034901303 376.984154105965:0.457013603909223 377.854280844934:0.141359299664327 378.850693916789:0.350026283494805 379.331886851404:1.92555460799601 379.93495613807:0.347104687977021 380.335076165801:0.982085318518898 381.837997874362:2.27295428787003 382.23520906796:0.332017626827605 382.841121989557:0.930233497892237 383.076711450769:3.80272177535555 384.255614719245:0.0161659061733618 385.054019088627:0.879097226774006 385.138441037658:0.91179371730076 385.236196141524:0.314028182931308 385.740654388888:1.55563160186856 386.098063701147:2.57592322616642 388.146901170096:1.60778332374868 388.834026725946:6.12753552861121 389.836527129344:1.36911247034064 391.08148559256:3.20705611620865 397.423662544186:1.36010661615207 399.071464244753:2.06784650490639 399.926781520136:1.56447508516193 400.251292721856:0.955671823394014 400.98456834756:0.278703216492327 401.233024797675:2.37806650203872 401.798663552324:2.21229171033686 402.236288403728:2.0846740684801 402.962825493206:3.46304374131412 404.851066960457:0.729744408005516 404.979792321672:0.4707596651671 406.844352436772:31.5297050879493 407.845143210512:6.74729022687689 408.845777803335:2.67033769956537 410.76933916867:0.102534925911964 411.755616092848:0.329636989951166 412.763449072923:0.662781625157773 415.194274822644:0.588710110356579 415.303192202686:9.14723471507767 416.194598337739:1.86988055537825 416.239432468745:1.0211100589745 416.276252986492:1.03541145128638 416.306544208838:4.05544262892225 416.978510779501:0.134371749278458 417.1729331479:24.4059162717497 417.210651888802:11.0205255898356 417.856731483502:0.978580800819088 418.17658889131:5.17620180097149 418.215743205196:1.55430430951982 418.287387357533:0.531570924839731 419.042092797058:0.472893009708102 419.072685556873:0.440865828570308 419.178921280031:0.10436913369842 419.280310027854:5.02687538735377 419.995287764321:0.714807721136992 420.859530139295:1.19528533928657 420.937908595375:1.32402600400192 422.86265131361:0.961657286319362 424.856421640822:1.44972871632253 425.855902230568:2.17151241866774 426.855116555266:0.304535718492615 435.223982227275:0.820664633737607 436.224819387164:1.01769909880072 35 +3 55.0551847656264:5.67780579195993 57.0581260217131:3.49896007743193 58.3495635063667:0.0489848764472631 59.0499629701658:0.574328842490521 61.0784892890096:0.550579727677663 72.0814804880897:100 73.0784238913802:1.79357857600253 73.0848702089995:1.1740731762299 77.9532484437151:2.70921943497934 101.239430898096:1.59146668241378 102.874667066973:0.898253063953659 110.193087322971:3.46484869249006 116.710678329461:0.610815607267279 118.012180405898:0.695665528452498 118.086397344481:18.1756481884724 119.058821680983:0.32110430676578 121.381243333661:1.30231447283065 35 +3 55.0551847656264:5.67780579195993 57.0581260217131:3.49896007743193 58.3495635063667:0.0489848764472631 59.0499629701658:0.574328842490521 61.0784892890096:0.550579727677663 72.0814804880897:10 73.0784238913802:1.79357857600253 73.0848702089995:1.1740731762299 77.9532484437151:2.70921943497934 101.239430898096:100 102.874667066973:0.898253063953659 110.193087322971:3.46484869249006 116.710678329461:0.610815607267279 118.012180405898:0.695665528452498 118.086397344481:18.1756481884724 119.058821680983:0.32110430676578 121.381243333661:1.30231447283065 15 +8 52.0572400402841:0.219189863131804 57.2626415724956:0.508510239721063 58.0657652128409:3.18360007304452 59.0736282438113:4.75251855718218 70.5534627497885:1.05266960784066 72.9338211780997:0.811724919361277 89.1364142030447:1.28078117835454 95.8633559541288:1.04305907134753 100.7003503911:0.114196619678174 116.426555383739:1.53659231262647 118.086653154041:100 118.128195159573:1.04757330118519 35 +598 53.0393930408761:0.541643884654885 55.0549831005554:29.2099523113954 56.0501726692628:24.6511670279924 56.0582282137246:0.8757881002441 58.0660363585984:4.97675246730962 59.048619887632:1.13340441963983 59.0499730327601:5.09500324246159 59.0736844128533:6.64764819027871 60.0987086564663:2.28554249150107 61.6866146988389:0.48387980282358 61.8475681955795:0.697899742636992 72.0815928816974:1.41475390700605 82.0658454378542:5.00965196746209 83.049417007035:12.8914458795759 87.4667507391074:0.790313810816672 89.7706467828317:0.900056912101013 94.3078026766385:0.187073041103496 94.5493555894791:0.752869448724736 97.0340146702903:0.70139031569083 97.0922209019287:1.40788471016822 99.708691267533:1.02307964045333 100.076035534376:36.0166450988296 101.025238029279:1.54669547908875 101.059961133684:100 101.093574754491:1.40920120825605 102.063248929802:0.557614999357677 102.506873601048:1.02807040425703 118.012390568837:0.85028771216198 118.08633882034:94.3515649533737 118.122732734724:1.59461669085153 119.083086136447:1.90314701021568 139.806609932297:0.950904884245935 35 +4 77.0393329169772:0.680272241007132 84.0387851341462:1.28627269249437 95.810053438037:0.325950889515816 99.971543521682:0.748911010235998 103.054517362582:3.12419764661223 107.049272525884:1.71636231990888 120.080902031705:100 120.122796902978:0.711936748422317 121.084354238634:3.26957191167935 131.048870390314:3.4939257277847 136.57269216609:0.997155394177193 146.084051923851:0.257035507045218 149.059775072585:1.59585223751929 154.775409821352:0.508695324602157 166.08605433189:7.04169600373703 167.089427948629:1.08667806163053 188.372149128626:1.99683079114298 35 +3897 53.0387048150157:0.592840689990526 77.0383361020816:0.828952792336699 93.0571461924576:0.753362016412046 94.0649423167787:46.7705672320184 95.0491094004041:1.66674973942083 105.044960664643:1.02917303279617 120.044447398338:45.8136325123313 138.054209597814:100 166.085873804614:16.9947854373201 35 +3512 52.3756476275038:0.73829372315178 53.1323639049986:1.18999830319109 53.3642343703802:0.468328486388406 54.1348053157294:0.75249409067596 54.1502580595914:0.471917621411186 54.2152629169034:0.211174670466587 55.0182859829612:0.90242164918186 56.6745967219759:0.0869996549008738 57.0700488675184:1.21808352297009 57.2056795416689:0.675538192621664 57.5674054218009:1.43941497263747 59.2134765857489:0.872047335459283 59.6433843951547:0.725464082112316 59.9473928570893:1.65812119908425 60.3175049808858:0.439550519955857 61.6069593565244:0.643448936822924 61.7514563593536:0.915070293596376 61.9475142615133:0.257587895120502 62.1421639985957:1.5262469415617 62.5203156249832:1.11060610843428 64.7612730139014:0.332336018046326 65.8206580027296:0.495552705092069 67.0906206043959:1.76608588219849 67.286630380196:1.5878579525852 67.4009917932256:2.70014771096308 67.4976034909293:0.000346030101592807 67.5057826954099:0.704896431995966 68.4171113222635:0.793872901148989 68.8045572987076:0.627799525423083 69.626433307718:0.0514373686492576 69.9395405067596:0.428519107622211 70.0970325452958:0.351721712012575 70.3823077596857:0.696376582110415 70.9273479180881:1.36409128010229 71.529846305096:0.0132506548872462 72.0021133802374:0.642939828580075 75.0233658184032:1.69380856438179 76.1100422526352:0.540034989086429 78.1707440968333:0.494849241190944 79.4246789628051:1.44272578270951 80.049376264265:6.08411322998576 81.9355989784649:0.392342269208858 82.3082163322205:0.188593327100924 84.3794812477529:0.085211912997829 85.1012580472662:1.24099242517295 85.5920787294098:0.561166246164353 90.1871644372417:2.27627547573315 92.4996683575244:0.454319990086913 93.3791487279808:1.21500049059728 95.2882240694116:0.0415610404910626 97.0282911801805:1.36416523842551 97.8929137645664:0.994410866385593 100.188122004525:1.8730366482601 102.046563211729:0.329494368148006 105.955041647725:0.212302998581106 107.63153465145:0.223998086632488 108.662991209582:1.25111286384942 109.170842072251:2.91543572386045 110.722184252969:1.28789163492503 111.821264272046:0.870440077325439 113.13025250858:1.81190908810642 115.046851172599:1.31473284303162 116.695895104614:0.00880246002985264 119.275447337242:0.522433872985074 119.537707126464:1.83696210921127 120.586143183481:0.244888094014742 120.781826608762:0.158023318546542 123.044064550416:4.79150827192488 124.047589214811:2.3132236726771 124.291415255672:0.620149374386369 125.023517494559:12.7105360751475 126.021956457388:0.41086811888062 126.026747873501:1.85274547709358 126.031555833886:0.753072508117253 127.02789237504:0.854811630247909 127.039211589041:1.36096470355907 128.042808688959:1.16077431017127 130.041488486201:2.13682521770922 131.049438666374:1.98847545446859 135.044259673385:0.202734982333233 136.507329412616:0.452320935261084 137.023460120464:43.7484884979381 138.026579445768:9.92784247451748 139.028155785973:1.56171106555836 139.038947574707:2.00163941277754 139.520885675883:0.960987751908407 139.972822519526:1.64357398220684 140.042448624587:1.65626337389694 145.965793208326:1.06082481896921 147.043881824189:50.3853588344895 148.047219791981:7.9794108819111 148.051912235915:17.8199365599082 148.061732611536:0.946557302041942 149.054757445344:4.96723874993194 150.056393092342:0.586781189824016 150.064217109506:1.37058231522743 150.642582797988:1.55598069697406 151.039225035282:1.25208307522889 152.042566924185:1.73814025427832 152.952298886193:0.0527254490822208 153.018612589724:1.03425731595462 153.070069521347:0.793626446877152 156.621652435556:0.427185975842356 158.067899316278:3.18893196924668 159.043969295281:0.270699596615028 160.047454118032:1.01242900079594 161.088872735626:1.76272207381819 163.039045365032:11.7144137094446 163.95846104667:0.913163215316415 164.04213109888:3.57468673076382 165.938397972745:2.76183674113082 168.053151513359:1.43058501712615 171.080476038648:0.840376991152869 175.039539248697:100 175.418581513448:0.38115599915474 175.959136589908:1.65046361088895 176.04645445566:60.2484695262683 177.054651852826:42.2058865675807 178.058126247038:14.7604511664356 180.331780107643:0.181274892765682 180.605383443504:0.428343263333431 180.96191618016:0.463769570462311 181.065028085438:4.39976721629206 181.078463628363:1.52914183072733 185.060143758346:0.772090419372991 185.423018640706:0.22890900105737 191.033962468315:0.322880557550238 191.772581772292:0.933713842282985 193.969784636818:1.32665408295769 196.618006893608:0.972988868355807 197.872895308428:0.896587435546495 199.075608694274:2.58187674537667 209.060185305033:3.98551857090535 210.063380001159:0.0793327317189304 211.075379267966:0.8788890756787 212.237411392002:0.745743347127105 213.054682915642:1.15268416227264 214.837670658678:1.0656434677671 214.850291167368:1.24071581018326 214.855979604658:1.61733757275341 216.071346992961:1.04792479263004 218.174191390402:2.93552477127806 220.766637328568:0.991078714393685 222.698071371128:1.81336114387448 223.980783820565:0.750419081490131 225.055294546379:0.882013321371754 226.058239994722:1.21413945831589 227.069745261667:12.7691052205505 228.073165382704:5.05617790761694 229.049763976886:1.19349815851715 229.077167348027:1.30154732653882 231.065037486226:1.70834546913444 233.787548689326:1.32949674520194 237.055332401467:12.6387359794363 238.057580333243:5.39387369241149 240.074593556538:0.878261393590221 241.049516373815:1.33726892009863 241.06261974064:0.263296909209516 243.06549099154:0.0360666773305673 245.080943375345:0.581582203722941 246.084041527569:0.659617254782561 253.932689731138:0.0114814831750073 255.065448244101:41.5747224807659 256.06777331134:19.5373350078229 257.071375444237:3.93893736873388 258.052879697101:1.92101541436394 259.05885474383:0.0564400162540719 260.063876235454:0.493230731406009 265.049020967404:23.0551996896602 266.052880449198:13.6687718993251 266.725433811993:1.21348375576596 267.055468839942:0.693351558663704 271.01912978577:1.76612979518941 271.192454707902:0.106202035637248 272.068650538699:2.51989963400047 273.075460081125:49.9848090129324 274.078889164156:27.8017049094669 274.095515077922:0.370193694388607 275.080870139173:3.26104932265468 280.036056481287:1.05722495436747 283.06069753747:22.9459916479616 284.06377933364:13.8038520014609 285.06648700097:2.96310609780735 286.857317011517:0.638006031571026 297.66853664076:1.5423892530065 301.070843836091:67.630454351354 302.073715463659:45.5598157381728 302.12857075465:1.590838018102 303.076355605601:7.23224498461135 303.177673821687:0.213351177044678 304.079996210192:0.0236249613167624 304.299796951908:36.5547114373344 305.157002379266:5.79802416298986 305.303741075977:3.41045161266767 309.255521196685:1.21755724798161 328.617582518169:1.31265344569089 35 +3512 52.3756476275038:0.73829372315178 53.1323639049986:1.18999830319109 53.3642343703802:0.468328486388406 54.1348053157294:0.75249409067596 54.1502580595914:0.471917621411186 54.2152629169034:0.211174670466587 55.0182859829612:0.90242164918186 56.6745967219759:0.0869996549008738 57.0700488675184:1.21808352297009 57.2056795416689:0.675538192621664 57.5674054218009:1.43941497263747 59.2134765857489:0.872047335459283 59.6433843951547:0.725464082112316 59.9473928570893:1.65812119908425 60.3175049808858:0.439550519955857 61.6069593565244:0.643448936822924 61.7514563593536:0.915070293596376 61.9475142615133:0.257587895120502 62.1421639985957:1.5262469415617 62.5203156249832:1.11060610843428 64.7612730139014:0.332336018046326 65.8206580027296:0.495552705092069 67.0906206043959:1.76608588219849 67.286630380196:1.5878579525852 67.4009917932256:2.70014771096308 67.4976034909293:0.000346030101592807 67.5057826954099:0.704896431995966 68.4171113222635:0.793872901148989 68.8045572987076:0.627799525423083 69.626433307718:0.0514373686492576 69.9395405067596:0.428519107622211 70.0970325452958:0.351721712012575 70.3823077596857:0.696376582110415 70.9273479180881:1.36409128010229 71.529846305096:0.0132506548872462 72.0021133802374:0.642939828580075 75.0233658184032:1.69380856438179 76.1100422526352:0.540034989086429 78.1707440968333:0.494849241190944 79.4246789628051:1.44272578270951 80.049376264265:6.08411322998576 81.9355989784649:0.392342269208858 82.3082163322205:0.188593327100924 84.3794812477529:0.085211912997829 85.1012580472662:1.24099242517295 85.5920787294098:0.561166246164353 90.1871644372417:2.27627547573315 92.4996683575244:0.454319990086913 93.3791487279808:1.21500049059728 95.2882240694116:0.0415610404910626 97.0282911801805:1.36416523842551 97.8929137645664:0.994410866385593 100.188122004525:1.8730366482601 102.046563211729:0.329494368148006 105.955041647725:0.212302998581106 107.63153465145:0.223998086632488 108.662991209582:1.25111286384942 109.170842072251:2.91543572386045 110.722184252969:1.28789163492503 111.821264272046:0.870440077325439 113.13025250858:1.81190908810642 115.046851172599:1.31473284303162 116.695895104614:0.00880246002985264 119.275447337242:0.522433872985074 119.537707126464:1.83696210921127 120.586143183481:0.244888094014742 120.781826608762:0.158023318546542 123.044064550416:4.79150827192488 124.047589214811:2.3132236726771 124.291415255672:0.620149374386369 125.023517494559:12.7105360751475 126.021956457388:0.41086811888062 126.026747873501:1.85274547709358 126.031555833886:0.753072508117253 127.02789237504:0.854811630247909 127.039211589041:1.36096470355907 128.042808688959:1.16077431017127 130.041488486201:2.13682521770922 131.049438666374:1.98847545446859 135.044259673385:0.202734982333233 136.507329412616:0.452320935261084 137.023460120464:43.7484884979381 138.026579445768:9.92784247451748 139.028155785973:1.56171106555836 139.038947574707:2.00163941277754 139.520885675883:0.960987751908407 139.972822519526:1.64357398220684 140.042448624587:1.65626337389694 145.965793208326:1.06082481896921 147.043881824189:50.3853588344895 301.070843836091:67.630454351354 302.073715463659:45.5598157381728 302.12857075465:1.590838018102 303.076355605601:7.23224498461135 303.177673821687:0.213351177044678 304.079996210192:0.0236249613167624 304.299796951908:36.5547114373344 305.157002379266:5.79802416298986 305.303741075977:3.41045161266767 309.255521196685:1.21755724798161 328.617582518169:1.31265344569089 15 +3460 50.0629792578093:0.0696689573883634 51.4503136563906:1.04553231593484 51.5525440083648:0.107875403674383 51.6987694035453:0.786794774724392 52.4768847062584:0.530910764486425 52.5779325548215:0.354706851685866 52.8695419060727:0.435733899510684 52.8962103315385:1.20565039495857 53.039412340406:0.678752802835009 53.4362448885345:0.309008103489872 54.4364454830157:1.48259733899232 55.0185849307232:0.816548495804953 55.0549966236525:2.87721421037129 56.3119696813812:0.458492570537686 56.3411353109399:0.263134015719549 56.7399236326887:1.00277967335646 57.0178504745873:0.890091085702574 57.0341319471332:0.847492720340582 57.9404791071029:0.263772002532841 58.0658817854603:1.50677246751977 58.7975535357654:1.68263313135285 59.0480921157741:0.353943612106137 59.0500305451695:0.371475199845216 59.0611709447839:0.804205465081942 59.3440152131336:0.789490508967979 59.6229180762278:0.87188294884827 60.3842068612898:0.444847330040337 61.8275523193293:0.65483763959952 61.8379865558531:0.254262830958686 62.3209889880936:1.82388837667953 62.3695269292869:1.07557528916936 64.072833047163:0.234749917599191 64.3851230786951:0.80398716684582 64.7443969531109:0.0560901597691649 64.8481629229198:1.60612929020951 66.4938906048961:0.628466626738944 67.0550035255697:8.17310791370774 67.2728382514877:0.210649764627586 67.8149177086158:1.05829406649237 67.959234035063:1.48218410663074 68.0584393213054:0.794614309440222 68.6078410800709:2.47002013803854 68.8655842047277:0.488873335925431 69.0341970547307:0.623138890335824 69.0703820417499:5.05623098907783 69.6947607999328:0.0105984107328553 71.0497049687477:2.37904858461592 71.0862777534753:1.01946906981741 72.2587274447003:1.52670939477975 72.8147579877706:0.763504470731833 74.2347816208429:0.52378783837102 75.1570473662109:0.335645460267418 75.3410876586612:0.248841860145681 77.0391904882133:0.997857189869779 79.0217444149576:0.0141248898729034 79.0547809103374:16.6873420169814 80.0581507535183:0.838465817790702 81.0339751612128:83.4303350900203 81.070499099158:31.2118419886281 82.0374849550628:5.18659164062456 82.0738100608354:1.43157967834876 83.049774109326:3.44458549003682 83.0861757072789:3.08433600512334 83.5172194462679:0.515777873321381 85.0653121055083:1.8159118934959 86.0969653458832:0.198053996771693 87.7117186623591:1.04692229147827 89.0144619792768:2.14131892849107 89.1846434548649:2.89499163598797 90.3528675624133:0.0883079408974492 91.0517126915359:0.121287293596812 91.0546864406891:9.12352626076631 92.0579573272963:0.44918742165487 93.0703822250644:15.0063651369263 94.0739799158356:1.03663702799602 94.96245081865:0.835026917773485 95.0495788169636:58.7121297353965 95.0859129276257:21.8653901638807 95.4262195048205:0.143923752135038 96.0530462614195:2.66261424159284 96.0894613055465:0.863456107893262 97.0652497736253:13.3897162146634 97.1017172217364:4.36697550447405 98.0689511112724:0.552059411933315 98.975951778954:1.77693127605818 99.0443852908613:1.49834385927993 101.003749257656:0.090928738963977 101.02779697431:0.0159132294050767 101.060149969852:0.0241768118664955 103.683229470813:0.554636758025102 105.070177747571:15.4002533627435 105.417774053392:0.262686691080351 105.750777561912:0.717644778221994 106.073689671001:0.304228022221781 106.529406003238:0.143027958359411 107.049670737153:9.72812870453352 107.085719669863:18.407648760128 108.089331787817:1.23900805827892 109.065017380668:10.1521906626381 109.101502639406:12.375850001471 109.561217968334:0.0459766048969723 110.06007280141:0.254662998705855 110.068658850613:2.04758371164861 110.104623320792:3.10849188687101 110.282077031059:0.515694062413402 110.862261541334:0.391588481799984 111.044347292596:4.37021146348547 111.063541908676:0.0301573978907538 111.080842561321:2.58169788800256 111.117611854111:2.4857113660545 112.971300250719:1.60884595971868 113.060050122911:0.788252979517286 114.331893469521:1.13764902781262 116.005722838898:1.62120632331226 116.942538545692:1.42254079491142 116.985987282484:0.802427421885549 117.070095055667:2.76173130305549 118.558788549992:0.73118966638893 119.049395092652:1.51945165696111 119.085752805065:22.4918851662174 119.466649555597:1.2418813422371 120.089371003322:2.27756642487891 121.065160303634:9.60399377278886 121.10134252252:13.6481184743903 122.068363051493:0.370402471035324 122.081613807123:2.77316119110586 123.04403469182:1.48736538829601 123.080868010786:6.21797685155761 123.117329157207:3.60358073717066 124.120409987605:0.138043925811822 125.059727351834:100 125.096206068399:1.67257138567648 125.544718822403:2.10659311812208 126.058727501719:1.42866104879271 126.063429804407:9.09079242230049 127.075937948011:0.0528127329621787 129.069963332925:2.59270761015415 129.341096274635:1.01810833333604 130.840026206054:0.0594530643461568 131.049286201897:0.209076506679258 131.085307798402:9.98950553571608 131.832464926302:0.826396282936574 132.089076624714:0.209208490638577 132.945273287634:0.171412681522614 133.064728129237:7.67325701587325 133.086015252365:0.514223320717096 133.101222065699:12.2295472545773 133.811508644511:0.561676693343271 133.973767912392:0.673417549852821 134.068184551576:0.109953850230469 134.996861266063:1.00438326760598 135.080331087932:9.86219857766192 135.116990268042:9.67171887525565 136.084064943709:0.207373391247526 137.059700081076:4.8177876199319 137.096690760234:3.23300452811891 139.075610884164:3.8781901933325 141.05436573719:0.768484013299314 143.085671638234:6.12215291756957 144.088684081488:1.67904593481089 145.064543718812:1.20617736239513 145.101338587248:14.4704663992586 146.104514910886:2.63793501197266 147.080110264238:10.4283062351985 147.116772198233:11.3738291866432 148.083682043633:1.25056381993442 148.119882141919:1.45699301836701 149.059542031945:7.18186440388779 149.096445437425:12.898937013355 149.132402420001:3.2614354608599 150.063083307892:0.0129541829055062 150.099478045072:0.891706518407301 151.075380427664:10.7160621820407 151.112356225948:1.69589333104777 151.483120302349:0.810430117644821 152.078662328719:0.236793979326536 153.091274863667:2.26697053805054 154.323200804405:2.28381710767734 155.0855690937:2.28363475992348 156.093809640483:2.19056630194202 157.065060921341:1.31596518301953 157.100925627111:7.73722942588391 157.876490485132:0.31224413115941 158.44146446326:0.550307110990213 159.08109626343:3.1681515066342 159.116776576571:18.8575543298988 159.124262809744:1.10626470781242 160.120109480014:0.663193928545029 161.096390232768:11.1228280733909 161.132413873848:6.75177206808656 162.099577704091:1.13745729247888 162.135347477754:0.304372020024254 162.971353331893:0.527704826463717 163.075355607822:3.62975333219825 163.111737767146:6.7744844892328 164.106987109903:1.02394287826022 164.115279072433:1.11050499059602 165.091115312211:6.74368580463992 165.127460069587:0.0992046735897811 166.094857872299:0.171378384704566 166.944290600483:0.427858088907284 167.085562815659:1.11165555121631 167.598852880945:0.881096301971076 169.101123513267:5.42024845642147 170.104273496207:0.447636906161715 170.150719402344:0.117487776481656 171.080631620142:4.76378888002898 171.116731670163:6.12269427683246 172.119852254838:1.14770923231594 172.243999687468:1.29171056328295 173.059639720753:0.711200755069264 173.096282553111:3.9455281936518 173.132214890455:8.6676489124832 174.257688006467:0.357845180651313 175.075034015525:0.602245951694605 175.111182349762:4.85059338562079 175.148083736343:13.2242600005776 175.522839939179:0.431617752025309 176.115143457096:0.741220063634744 176.151934345454:2.78597087244124 176.716209490817:0.0803070138552063 176.989790009193:8.38195143678032 177.091553102629:1.97646487227577 177.127639036316:1.69479262630945 177.992361996552:0.579358499141455 178.0937099128:1.64479916770186 178.984686770239:0.965282567848664 179.106896098624:1.89506259797521 181.101409377209:3.50538760205378 183.117184303201:5.77304741531406 184.120364889571:2.56813574633199 185.09598026221:2.26715975003418 185.132351289343:11.8998660294242 185.295821803521:0.192017914631493 186.098825530055:0.188242876354408 186.136527286651:2.49791604749389 187.075662103956:2.28984516115486 187.112005727041:4.41363729668677 187.14818363754:10.3507836821525 188.151353579085:0.117236989958284 189.091074616951:0.818681440590889 189.127778648291:6.29606887198694 189.164136265859:0.303175491929035 191.106571383224:3.81231534618651 191.142930585414:5.87911920634128 192.962054491069:0.132015735666861 193.960877833919:0.494632688564883 194.116228703443:0.764536012279955 194.485542118471:1.68313008081129 194.999830810436:10.9305934660625 195.117180604022:7.46821774986897 196.12037691457:1.81910434894329 196.995709328151:1.62731737659068 197.005039224773:1.05368827818397 197.132466937167:6.58415129809588 198.135987117196:0.48523696575509 198.747789510455:0.824192579827949 199.076332774327:0.387742045358283 199.111935534791:5.13131093864032 199.14827884011:3.43574456784088 200.115442660321:1.68976229341712 200.151280573301:0.183116357029968 201.091289983931:1.68600400214983 201.127521072534:3.48292826544362 201.16413969106:3.80611806659949 202.167006592133:0.198276838632391 203.106820870015:1.64099320566139 203.142882038044:15.7111462534523 204.042507809772:1.01060646320339 204.10995241129:0.186590837338157 204.14715008926:2.16697861791593 205.086164627454:1.87144171383322 205.122543127302:1.19395901277878 205.158464350277:0.852428913299518 207.11721981749:1.89365096736557 209.015250196958:0.13199245011702 209.132629561415:6.20105197857203 210.136192335335:0.856493645162384 210.972144914824:1.20953253726339 211.111935825658:1.93249712233589 211.148277467708:4.25763101217956 212.151561415971:1.20612085549322 212.237150717435:0.527002234192212 212.968365200535:0.512224009156447 213.090755940065:0.536912504732917 213.127225234203:6.35007873408081 213.163730890622:4.14713022106964 215.106759723756:3.78484623676857 215.143187153572:9.42437877836737 215.197658905046:1.22506965646728 215.206854195699:0.935252089040873 215.212381309828:1.27447506469765 216.146025253964:1.94871829509553 217.122709973588:2.82644151626009 217.159708569146:1.34449781697203 219.137870800624:4.24791062996558 220.13087659312:0.93389249652413 221.153590848742:1.65750513580378 223.111712712311:2.96112015139161 223.147831273784:1.34201812579944 224.152026171339:1.67922247699858 225.163597906606:4.7516718855187 226.167539853613:0.094882472760319 227.106405172056:3.07598746407454 227.143291098912:2.3501001241357 227.179164175519:4.0083515667083 227.505733855954:0.0326512957079435 228.368664790707:0.416780909205389 229.122508552485:0.0347166722390016 233.13287337508:0.0236027004762381 233.154207131555:7.39711891561718 234.145934028723:0.230518500258709 234.156999394376:0.949505385723783 235.148452948032:0.932207187237675 236.155271880051:2.67998488255742 237.127469385712:0.450533134121631 237.163699606078:2.32783527310192 237.924444457135:1.27146512002802 237.938524073098:0.353539804849902 239.143246674036:0.285333017938545 239.180018419237:0.681074396073314 240.267810770541:3.44176726084169 241.121692950247:4.87355055993669 241.158702280327:3.70290286413885 241.195813626386:7.11705646997989 241.271907018491:0.934292755406609 242.162581185984:1.7700769693132 242.198872081775:0.476083960001657 243.13820688391:0.12378887208942 245.117417843091:0.306093444997643 246.139915898847:0.00964640636584191 249.419721241162:0.337860956150346 251.143132248766:1.79197557289179 251.179159062514:10.7233540763575 252.182530849672:1.86245569819415 253.158428653455:2.05801902501252 255.137254737796:1.01550447153921 255.175012912711:3.48882615136568 256.177816736954:0.758673672763758 256.263633144853:1.34469560165679 257.153282536302:0.882712204472674 259.168897535233:0.0460792216143859 259.205337552569:0.564647296864154 261.031017493396:0.0186510552930597 261.16331635529:1.82077922937701 265.15850337575:0.431476960494877 267.174743309758:0.982423198808772 268.143467397255:0.350443682594747 268.177480861444:0.977417612081246 269.189832543572:42.4262250561634 269.502950985191:0.131943587148066 270.193146347964:9.40146110725397 271.169408509102:2.67852052383876 271.246065956847:1.08749171284156 273.184277161744:0.399676640330587 273.220613069964:0.283877765949673 274.97002641631:0.0289175225153029 276.909786016267:0.900125946582346 279.173697860577:6.30471804012134 280.177931533478:0.684923539980046 282.817991253003:0.0276541807474486 283.168910644151:0.598046041397736 285.204021312885:1.10403140934747 286.187788062307:0.0313416641866809 287.200782658032:0.493574362523094 297.184035118814:27.5798253910538 298.188680872316:5.98948911802382 299.191515189158:0.726664400453241 301.178904401273:0.744859065391576 303.141082627213:0.913833429299177 304.978626498803:0.234843634597634 314.2086119686:1.55701580032134 314.872913729283:1.83311804232856 315.195363338946:9.65326836045561 315.438668636781:0.895363149747874 316.198604507219:2.0438517653717 316.225392232958:0.0858528123626529 316.263124050379:0.60352001092979 317.283893395218:0.161470558595664 323.414992738022:2.19874610356939 327.647774018751:0.944718209920343 331.208683302558:1.60167835390214 332.187347841191:0.200437737894884 332.218868989175:5.54391414002642 332.256889668477:0.541218605014833 332.295891066681:0.830124696156177 332.331289756333:5.79196165763617 333.115262909726:1.18288989721991 333.186033605622:4.74093824894412 333.223861064453:0.430324137659868 333.245103661716:1.32233452040152 333.333959798719:0.574220911532656 334.194553065249:0.586944963562026 334.23560818811:6.5727527554243 334.312377470243:0.382039590606061 334.335824302158:0.48332745855737 335.147747255185:0.0319194199308941 335.167032178466:2.28950301389653 335.188557685502:0.611641363720875 335.21869552541:0.323436300037653 335.23866664578:2.03257037462065 344.810731391444:0.346666792987931 35
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/adducts.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,64 @@ +name,calc,Charge,Mult,Mass,Ion_mode,Formula_add,Formula_ded,Multi +M+H,M+1.007276,1,1,1.007276,positive,H1,FALSE,1 +M+NH4,M+18.033823,1,1,18.033823,positive,N1H4,FALSE,1 +M+Na,M+22.989218,1,1,22.989218,positive,Na1,FALSE,1 +M+K,M+38.963158,1,1,38.963158,positive,K1,FALSE,1 +M+,M-0.00054858,1,1,-0.00054858,positive,FALSE,FALSE,1 +M-H,M-1.007276,-1,1,-1.007276,negative,FALSE,H1,1 +M-2H,M/2-1.007276,-2,1,-1.007276,negative,FALSE,H2,1 +M-3H,M/3-1.007276,-3,1,-1.007276,negative,FALSE,H3,1 +M+FA-H,M+44.998201,-1,1,44.998201,negative,C1O2H2,H1,1 +M+Hac-H,M+59.013851,-1,1,59.013851,negative,C2O2H4,H1,1 +M-,M+0.00054858,-1,1,0.00054858,negative,FALSE,FALSE,1 +M+3H,M/3+1.007276,3,1,1.007276,positive,H3,FALSE,1 +M+2H+Na,M/3+8.334590,3,1,8.33459,positive,H2Na1,FALSE,1 +M+H+2Na,M/3+15.7661904,3,1,15.76619,positive,H1Na2,FALSE,1 +M+3Na,M/3+22.989218,3,1,22.989218,positive,Na3,FALSE,1 +M+2H,M/2+1.007276,2,1,1.007276,positive,H2,FALSE,1 +M+H+NH4,M/2+9.520550,2,1,9.52055,positive,H1N1H4,FALSE,1 +M+H+Na,M/2+11.998247,2,1,11.998247,positive,H1Na1,FALSE,1 +M+H+K,M/2+19.985217,2,1,19.985217,positive,H1K1,FALSE,1 +M+ACN+2H,M/2+21.520550,2,1,21.52055,positive,C2H5N1,FALSE,1 +M+2Na,M/2+22.989218,2,1,22.989218,positive,Na2,FALSE,1 +M+2ACN+2H,M/2+42.033823,2,1,42.033823,positive,C4H8N2,FALSE,1 +M+3ACN+2H,M/2+62.547097,2,1,62.547097,positive,C6H11N3,FALSE,1 +M+CH3OH+H,M+33.033489,1,1,33.033489,positive,C1H5O1,FALSE,1 +M+ACN+H,M+42.033823,1,1,42.033823,positive,C2H4N1,FALSE,1 +M+2Na-H,M+44.971160,1,1,44.97116,positive,Na2,H1,1 +M+IsoProp+H,M+61.06534,1,1,61.06534,positive,C3H9O1,FALSE,1 +M+ACN+Na,M+64.015765,1,1,64.015765,positive,C2H3N1Na1,FALSE,1 +M+2K-H,M+76.919040,1,1,76.91904,positive,K2,H1,1 +M+DMSO+H,M+79.02122,1,1,79.02122,positive,C2H7S1O1,FALSE,1 +M+2ACN+H,M+83.060370,1,1,83.06037,positive,C4H7N2,FALSE,1 +M+IsoProp+Na+H,M+84.05511,1,1,84.05511,positive,C3H9O1Na1,FALSE,1 +2M+H,2M+1.007276,1,2,1.007276,positive,H1,FALSE,2 +2M+NH4,2M+18.033823,1,2,18.033823,positive,N1H4,FALSE,2 +2M+Na,2M+22.989218,1,2,22.989218,positive,Na1,FALSE,2 +2M+3H2O+2H,M+28.02312,1,2,28.02312,positive,H8O6,FALSE,2 +2M+K,2M+38.963158,1,2,38.963158,positive,K1,FALSE,2 +2M+ACN+H,2M+42.033823,1,2,42.033823,positive,C2H4N1,FALSE,2 +2M+ACN+Na,2M+64.015765,1,2,64.015765,positive,C2H3N1Na1,FALSE,2 +M-H2O-H,M-19.01839,-1,1,-19.01839,negative,FALSE,H3O1,1 +M+Na-2H,M+20.974666,-1,1,20.974666,negative,Na1,H2,1 +M+Cl,M+34.969402,-1,1,34.969402,negative,Cl1,FALSE,1 +M+K-2H,M+36.948606,-1,1,36.948606,negative,K1,H2,1 +M+Br,M+78.918885,-1,1,78.918885,negative,Br1,FALSE,1 +M+TFA-H,M+112.985586,-1,1,112.985586,negative,C2F3O2H1,H1,1 +2M-H,2M-1.007276,-1,2,-1.007276,negative,FALSE,H1,2 +2M+FA-H,2M+44.998201,-1,2,44.998201,negative,C1O2H2,H1,2 +2M+Hac-H,2M+59.013851,-1,2,59.013851,negative,C2O2H4,H1,2 +3M-H,3M-1.007276,-1,3,-1.007276,negative,FALSE,H1,3 +M-H2O+H,M-19.01839,1,1,-17.003838,positive,FALSE,H1O1,1 +M-NH3+H,M-16.019273,1,1,-16.019273,positive,H1,N1H3,1 +M+CH2+H,M+15.022926,1,1,15.022926,positive,C1H3,FALSE,1 +M-CH3+H,M-14.016199,1,1,-14.016199,positive,H1,C1H3,1 +M-CH2+H,M-13.008374,1,1,-13.008374,positive,H1,C1H2,1 +M+CHN+H,M+28.018175,1,1,28.018175,positive,C1H2N1,FALSE,1 +M-CHN+H,M-26.003623,1,1,-26.003623,positive,H1,C1H1N1,1 +M-COCH2+H,M-41.003289,-1,1,-41.003289,positive,H1,C2H2O1,1 +M+COCH2+H,M+43.017841,1,1,43.017841,positive,C2H3O1,FALSE,1 +M+CH3+H,M+16.030751,1,1,16.030751,positive,C1H4,FALSE,1 +M+CH3OH+H,M+33.033489,1,1,33.033489,positive,C1H5O1,FALSE,1 +M+CH2O2-H,M+44.998201,-1,1,44.998201,negative,C1H2O2,H1,1 +M+C2H4O2-H,M+59.013851,-1,1,59.013851,negative,C2H4O2,H1,1 +M+CF3CO2H-H,M+112.985586,-1,1,112.985586,negative,C2F3O2H1,H1,1 \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/all_adducts.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,213 @@ +id,name,adduct,formula,charge,m/z,RT,pk,MS2 +C00079,L-Phenylalanine,M+H,C9H12NO2,1,166.08625459809997,120;160,1,UA005501_1 +C00079,L-Phenylalanine,M+Na,C9H11NNaO2,1,188.06819659809997,120;160,1,UA005501_1 +C00079,L-Phenylalanine,M+2H,C9H13NO2,2,83.54676529905,120;160,1,UA005501_1 +C00079,L-Phenylalanine,2M+H,C18H23N2O4,1,331.16523319619995,120;160,1,UA005501_1 +C00082,L-Tyrosine,M+H,C9H12NO3,1,182.08116921766998,50;90,1,UA005601_1 +C00082,L-Tyrosine,M+Na,C9H11NNaO3,1,204.06311121766998,50;90,1,UA005601_1 +C00082,L-Tyrosine,M+2H,C9H13NO3,2,91.544222608835,50;90,1,UA005601_1 +C00082,L-Tyrosine,2M+H,C18H23N2O6,1,363.15506243533997,50;90,1,UA005601_1 +C00114,Choline,M+H,C5H15NO,1,105.11481507522001,,1, +C00114,Choline,M+Na,C5H14NNaO,1,127.09675707522001,,1, +C00114,Choline,M+2H,C5H16NO,2,53.06104553761,,1, +C00114,Choline,2M+H,C10H29N2O2,1,209.22235415044,,1, +C00123,L-Leucine,M+H,C6H14NO2,1,132.10190466256,70;110,1, +C00123,L-Leucine,M+Na,C6H13NNaO2,1,154.08384666256,70;110,1, +C00123,L-Leucine,M+2H,C6H15NO2,2,66.55459033128001,70;110,1, +C00123,L-Leucine,2M+H,C12H27N2O4,1,263.19653332512,70;110,1, +C00148,L-Proline,M+H,C5H10NO2,1,116.07060453364001,35;55,1,EMBL-MCF_specxxxxx_7 +C00148,L-Proline,M+Na,C5H9NNaO2,1,138.05254653364,35;55,1,EMBL-MCF_specxxxxx_7 +C00148,L-Proline,M+2H,C5H11NO2,2,58.53894026682,35;55,1,EMBL-MCF_specxxxxx_7 +C00148,L-Proline,2M+H,C10H19N2O4,1,231.13393306728,35;55,1,EMBL-MCF_specxxxxx_7 +C00183,L-Valine,M+H,C5H12NO2,1,118.0862545981,40;70,1,EMBL-MCF_specxxxxxx_11 +C00183,L-Valine,M+Na,C5H11NNaO2,1,140.0681965981,40;70,1,EMBL-MCF_specxxxxxx_11 +C00183,L-Valine,M+2H,C5H13NO2,2,59.546765299049994,40;70,1,EMBL-MCF_specxxxxxx_11 +C00183,L-Valine,2M+H,C10H23N2O4,1,235.16523319619998,40;70,1,EMBL-MCF_specxxxxxx_11 +C00407,L-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1,EMBL-MCF_spec3xxxxx_2 +C00407,L-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,EMBL-MCF_spec3xxxxx_2 +C00407,L-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,EMBL-MCF_spec3xxxxx_2 +C00407,L-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,EMBL-MCF_spec3xxxxx_2 +C00431,5-Aminopentanoate,M+H,C5H12NO2,1,118.0862545981,,1,EMBL-MCF_spec128577_1 +C00431,5-Aminopentanoate,M+Na,C5H11NNaO2,1,140.0681965981,,1,EMBL-MCF_spec128577_1 +C00431,5-Aminopentanoate,M+2H,C5H13NO2,2,59.546765299049994,,1,EMBL-MCF_spec128577_1 +C00431,5-Aminopentanoate,2M+H,C10H23N2O4,1,235.16523319619998,,1,EMBL-MCF_spec128577_1 +C00719,Betaine,M+H,C5H12NO2,1,118.0862545981,,1,EMBL-MCF_spec107xxx_1 +C00719,Betaine,M+Na,C5H11NNaO2,1,140.0681965981,,1,EMBL-MCF_spec107xxx_1 +C00719,Betaine,M+2H,C5H13NO2,2,59.546765299049994,,1,EMBL-MCF_spec107xxx_1 +C00719,Betaine,2M+H,C10H23N2O4,1,235.16523319619998,,1,EMBL-MCF_spec107xxx_1 +C00763,D-Proline,M+H,C5H10NO2,1,116.07060453364001,,1, +C00763,D-Proline,M+Na,C5H9NNaO2,1,138.05254653364,,1, +C00763,D-Proline,M+2H,C5H11NO2,2,58.53894026682,,1, +C00763,D-Proline,2M+H,C10H19N2O4,1,231.13393306728,,1, +C01570,D-Leucine,M+H,C6H14NO2,1,132.10190466256,,1, +C01570,D-Leucine,M+Na,C6H13NNaO2,1,154.08384666256,,1, +C01570,D-Leucine,M+2H,C6H15NO2,2,66.55459033128001,,1, +C01570,D-Leucine,2M+H,C12H27N2O4,1,263.19653332512,,1, +C01799,D-Norvaline,M+H,C5H12NO2,1,118.0862545981,,1, +C01799,D-Norvaline,M+Na,C5H11NNaO2,1,140.0681965981,,1, +C01799,D-Norvaline,M+2H,C5H13NO2,2,59.546765299049994,,1, +C01799,D-Norvaline,2M+H,C10H23N2O4,1,235.16523319619998,,1, +C01826,L-Norvaline,M+H,C5H12NO2,1,118.0862545981,,1,EMBL-MCF_specxxxxxx_35 +C01826,L-Norvaline,M+Na,C5H11NNaO2,1,140.0681965981,,1,EMBL-MCF_specxxxxxx_35 +C01826,L-Norvaline,M+2H,C5H13NO2,2,59.546765299049994,,1,EMBL-MCF_specxxxxxx_35 +C01826,L-Norvaline,2M+H,C10H23N2O4,1,235.16523319619998,,1,EMBL-MCF_specxxxxxx_35 +C01877,4-Oxoproline,M+H,C5H8NO3,1,130.04986908874997,,1, +C01877,4-Oxoproline,M+Na,C5H7NNaO3,1,152.03181108874998,,1, +C01877,4-Oxoproline,M+2H,C5H9NO3,2,65.528572544375,,1, +C01877,4-Oxoproline,2M+H,C10H15N2O6,1,259.09246217749995,,1, +C01879,5-Oxoproline,M+H,C5H8NO3,1,130.04986908874997,50;90,1,EMBL-MCF_spec38257_1 +C01879,5-Oxoproline,M+Na,C5H7NNaO3,1,152.03181108874998,50;90,1,EMBL-MCF_spec38257_1 +C01879,5-Oxoproline,M+2H,C5H9NO3,2,65.528572544375,50;90,1,EMBL-MCF_spec38257_1 +C01879,5-Oxoproline,2M+H,C10H15N2O6,1,259.09246217749995,50;90,1,EMBL-MCF_spec38257_1 +C01933,L-Norleucine,M+H,C6H14NO2,1,132.10190466256,,1,EMBL-MCF_spec59716_1 +C01933,L-Norleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1,EMBL-MCF_spec59716_1 +C01933,L-Norleucine,M+2H,C6H15NO2,2,66.55459033128001,,1,EMBL-MCF_spec59716_1 +C01933,L-Norleucine,2M+H,C12H27N2O4,1,263.19653332512,,1,EMBL-MCF_spec59716_1 +C01957,Secologanate,M+H,C16H23O10,1,375.12857290476,,1, +C01957,Secologanate,M+Na,C16H22NaO10,1,397.11051490476,,1, +C01957,Secologanate,M+2H,C16H24O10,2,188.06792445238,,1, +C01957,Secologanate,2M+H,C32H45O20,1,749.2498698095201,,1, +C02237,5-Oxo-D-proline,M+H,C5H8NO3,1,130.04986908874997,,1,EMBL-MCF_spec36931_1 +C02237,5-Oxo-D-proline,M+Na,C5H7NNaO3,1,152.03181108874998,,1,EMBL-MCF_spec36931_1 +C02237,5-Oxo-D-proline,M+2H,C5H9NO3,2,65.528572544375,,1,EMBL-MCF_spec36931_1 +C02237,5-Oxo-D-proline,2M+H,C10H15N2O6,1,259.09246217749995,,1,EMBL-MCF_spec36931_1 +C02265,D-Phenylalanine,M+H,C9H12NO2,1,166.08625459809997,,1, +C02265,D-Phenylalanine,M+Na,C9H11NNaO2,1,188.06819659809997,,1, +C02265,D-Phenylalanine,M+2H,C9H13NO2,2,83.54676529905,,1, +C02265,D-Phenylalanine,2M+H,C18H23N2O4,1,331.16523319619995,,1, +C02378,6-Aminohexanoate,M+H,C6H14NO2,1,132.10190466256,,1, +C02378,6-Aminohexanoate,M+Na,C6H13NNaO2,1,154.08384666256,,1, +C02378,6-Aminohexanoate,M+2H,C6H15NO2,2,66.55459033128001,,1, +C02378,6-Aminohexanoate,2M+H,C12H27N2O4,1,263.19653332512,,1, +C02486,(3R)-beta-Leucine,M+H,C6H14NO2,1,132.10190466256,,1, +C02486,(3R)-beta-Leucine,M+Na,C6H13NNaO2,1,154.08384666256,,1, +C02486,(3R)-beta-Leucine,M+2H,C6H15NO2,2,66.55459033128001,,1, +C02486,(3R)-beta-Leucine,2M+H,C12H27N2O4,1,263.19653332512,,1, +C03263,Coproporphyrinogen III,M+H,C36H45N4O8,1,661.3231903924,,1, +C03263,Coproporphyrinogen III,M+Na,C36H44N4NaO8,1,683.3051323924,,1, +C03263,Coproporphyrinogen III,M+2H,C36H46N4O8,2,331.16523319619995,,1, +C03263,Coproporphyrinogen III,2M+H,C72H89N8O16,1,1321.6391047847999,,1, +C03290,L-threo-3-Phenylserine,M+H,C9H12NO3,1,182.08116921766998,,1, +C03290,L-threo-3-Phenylserine,M+Na,C9H11NNaO3,1,204.06311121766998,,1, +C03290,L-threo-3-Phenylserine,M+2H,C9H13NO3,2,91.544222608835,,1, +C03290,L-threo-3-Phenylserine,2M+H,C18H23N2O6,1,363.15506243533997,,1, +C03571,2-Amino-2-methylbutanoate,M+H,C5H12NO2,1,118.0862545981,,1, +C03571,2-Amino-2-methylbutanoate,M+Na,C5H11NNaO2,1,140.0681965981,,1, +C03571,2-Amino-2-methylbutanoate,M+2H,C5H13NO2,2,59.546765299049994,,1, +C03571,2-Amino-2-methylbutanoate,2M+H,C10H23N2O4,1,235.16523319619998,,1, +C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,M+H,C5H8NO3,1,130.04986908874997,,1, +C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,M+Na,C5H7NNaO3,1,152.03181108874998,,1, +C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,M+2H,C5H9NO3,2,65.528572544375,,1, +C04281,L-1-Pyrroline-3-hydroxy-5-carboxylate,2M+H,C10H15N2O6,1,259.09246217749995,,1, +C04282,1-Pyrroline-4-hydroxy-2-carboxylate,M+H,C5H8NO3,1,130.04986908874997,,1, +C04282,1-Pyrroline-4-hydroxy-2-carboxylate,M+Na,C5H7NNaO3,1,152.03181108874998,,1, +C04282,1-Pyrroline-4-hydroxy-2-carboxylate,M+2H,C5H9NO3,2,65.528572544375,,1, +C04282,1-Pyrroline-4-hydroxy-2-carboxylate,2M+H,C10H15N2O6,1,259.09246217749995,,1, +C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,M+H,C9H12NO3,1,182.08116921766998,,1, +C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,M+Na,C9H11NNaO3,1,204.06311121766998,,1, +C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,M+2H,C9H13NO3,2,91.544222608835,,1, +C04368,3-Amino-3-(4-hydroxyphenyl)propanoate,2M+H,C18H23N2O6,1,363.15506243533997,,1, +C04498,p-Coumaroylagmatine,M+H,C14H21N4O2,1,277.16590190146,,1, +C04498,p-Coumaroylagmatine,M+Na,C14H20N4NaO2,1,299.14784390146,,1, +C04498,p-Coumaroylagmatine,M+2H,C14H22N4O2,2,139.08658895073,,1, +C04498,p-Coumaroylagmatine,2M+H,C28H41N8O4,1,553.3245278029201,,1, +C05131,(1-Ribosylimidazole)-4-acetate,M+H,C10H15N2O6,1,259.09246217749995,,1, +C05131,(1-Ribosylimidazole)-4-acetate,M+Na,C10H14N2NaO6,1,281.07440417749996,,1, +C05131,(1-Ribosylimidazole)-4-acetate,M+2H,C10H16N2O6,2,130.04986908874997,,1, +C05131,(1-Ribosylimidazole)-4-acetate,2M+H,C20H29N4O12,1,517.177648355,,1, +C05768,Coproporphyrinogen I,M+H,C36H45N4O8,1,661.3231903924,,1, +C05768,Coproporphyrinogen I,M+Na,C36H44N4NaO8,1,683.3051323924,,1, +C05768,Coproporphyrinogen I,M+2H,C36H46N4O8,2,331.16523319619995,,1, +C05768,Coproporphyrinogen I,2M+H,C72H89N8O16,1,1321.6391047847999,,1, +C06417,D-Valine,M+H,C5H12NO2,1,118.0862545981,,1, +C06417,D-Valine,M+Na,C5H11NNaO2,1,140.0681965981,,1, +C06417,D-Valine,M+2H,C5H13NO2,2,59.546765299049994,,1, +C06417,D-Valine,2M+H,C10H23N2O4,1,235.16523319619998,,1, +C06418,D-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1, +C06418,D-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1, +C06418,D-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1, +C06418,D-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1, +C06420,D-Tyrosine,M+H,C9H12NO3,1,182.08116921766998,,1, +C06420,D-Tyrosine,M+Na,C9H11NNaO3,1,204.06311121766998,,1, +C06420,D-Tyrosine,M+2H,C9H13NO3,2,91.544222608835,,1, +C06420,D-Tyrosine,2M+H,C18H23N2O6,1,363.15506243533997,,1, +C07457,Amyl nitrite,M+H,C5H12NO2,1,118.0862545981,,1, +C07457,Amyl nitrite,M+Na,C5H11NNaO2,1,140.0681965981,,1, +C07457,Amyl nitrite,M+2H,C5H13NO2,2,59.546765299049994,,1, +C07457,Amyl nitrite,2M+H,C10H23N2O4,1,235.16523319619998,,1, +C08263,beta-Alaninebetaine,M+H,C6H14NO2,1,132.10190466256,,1, +C08263,beta-Alaninebetaine,M+Na,C6H13NNaO2,1,154.08384666256,,1, +C08263,beta-Alaninebetaine,M+2H,C6H15NO2,2,66.55459033128001,,1, +C08263,beta-Alaninebetaine,2M+H,C12H27N2O4,1,263.19653332512,,1, +C08307,Hordatine A,M+H,C28H39N8O4,1,551.3088777384601,,1, +C08307,Hordatine A,M+Na,C28H38N8NaO4,1,573.2908197384601,,1, +C08307,Hordatine A,M+2H,C28H40N8O4,2,276.15807686923,,1, +C08307,Hordatine A,2M+H,C56H77N16O8,1,1101.61047947692,,1, +C09800,Swertiamarin,M+H,C16H23O10,1,375.12857290476,,1,VF-NPL-QEHF0132xx_2 +C09800,Swertiamarin,M+Na,C16H22NaO10,1,397.11051490476,,1,VF-NPL-QEHF0132xx_2 +C09800,Swertiamarin,M+2H,C16H24O10,2,188.06792445238,,1,VF-NPL-QEHF0132xx_2 +C09800,Swertiamarin,2M+H,C32H45O20,1,749.2498698095201,,1,VF-NPL-QEHF0132xx_2 +C11673,Geniposidic acid,M+H,C16H23O10,1,375.12857290476,,1,VF-NPL-QEHF00xxxx_74 +C11673,Geniposidic acid,M+Na,C16H22NaO10,1,397.11051490476,,1,VF-NPL-QEHF00xxxx_74 +C11673,Geniposidic acid,M+2H,C16H24O10,2,188.06792445238,,1,VF-NPL-QEHF00xxxx_74 +C11673,Geniposidic acid,2M+H,C32H45O20,1,749.2498698095201,,1,VF-NPL-QEHF00xxxx_74 +C15987,4-Methylaminobutyrate,M+H,C5H12NO2,1,118.0862545981,,1, +C15987,4-Methylaminobutyrate,M+Na,C5H11NNaO2,1,140.0681965981,,1, +C15987,4-Methylaminobutyrate,M+2H,C5H13NO2,2,59.546765299049994,,1, +C15987,4-Methylaminobutyrate,2M+H,C10H23N2O4,1,235.16523319619998,,1, +C16589,2-Oxosuberate,M+H,C8H13O5,1,189.07574948461,,1, +C16589,2-Oxosuberate,M+Na,C8H12NaO5,1,211.05769148461,,1, +C16589,2-Oxosuberate,M+2H,C8H14O5,2,95.041512742305,,1, +C16589,2-Oxosuberate,2M+H,C16H25O10,1,377.14422296922,,1, +C16647,"N,N-Diethylglycine",M+H,C6H14NO2,1,132.10190466256,,1, +C16647,"N,N-Diethylglycine",M+Na,C6H13NNaO2,1,154.08384666256,,1, +C16647,"N,N-Diethylglycine",M+2H,C6H15NO2,2,66.55459033128001,,1, +C16647,"N,N-Diethylglycine",2M+H,C12H27N2O4,1,263.19653332512,,1, +C16744,Spongothymidine,M+H,C10H15N2O6,1,259.09246217749995,,1, +C16744,Spongothymidine,M+Na,C10H14N2NaO6,1,281.07440417749996,,1, +C16744,Spongothymidine,M+2H,C10H16N2O6,2,130.04986908874997,,1, +C16744,Spongothymidine,2M+H,C20H29N4O12,1,517.177648355,,1, +C16963,Gardoside,M+H,C16H23O10,1,375.12857290476,,1, +C16963,Gardoside,M+Na,C16H22NaO10,1,397.11051490476,,1, +C16963,Gardoside,M+2H,C16H24O10,2,188.06792445238,,1, +C16963,Gardoside,2M+H,C32H45O20,1,749.2498698095201,,1, +C18170,3-Acetamidopropanal,M+H,C5H10NO2,1,116.07060453364001,500;560,1, +C18170,3-Acetamidopropanal,M+Na,C5H9NNaO2,1,138.05254653364,500;560,1, +C18170,3-Acetamidopropanal,M+2H,C5H11NO2,2,58.53894026682,500;560,1, +C18170,3-Acetamidopropanal,2M+H,C10H19N2O4,1,231.13393306728,500;560,1, +C19579,gamma-Hydroxy-3-pyridinebutanoate,M+H,C9H12NO3,1,182.08116921766998,,1, +C19579,gamma-Hydroxy-3-pyridinebutanoate,M+Na,C9H11NNaO3,1,204.06311121766998,,1, +C19579,gamma-Hydroxy-3-pyridinebutanoate,M+2H,C9H13NO3,2,91.544222608835,,1, +C19579,gamma-Hydroxy-3-pyridinebutanoate,2M+H,C18H23N2O6,1,363.15506243533997,,1, +C19712,N-Hydroxy-L-phenylalanine,M+H,C9H12NO3,1,182.08116921766998,,1, +C19712,N-Hydroxy-L-phenylalanine,M+Na,C9H11NNaO3,1,204.06311121766998,,1, +C19712,N-Hydroxy-L-phenylalanine,M+2H,C9H13NO3,2,91.544222608835,,1, +C19712,N-Hydroxy-L-phenylalanine,2M+H,C18H23N2O6,1,363.15506243533997,,1, +C20807,3-Hydroxy-L-phenylalanine,M+H,C9H12NO3,1,182.08116921766998,,1, +C20807,3-Hydroxy-L-phenylalanine,M+Na,C9H11NNaO3,1,204.06311121766998,,1, +C20807,3-Hydroxy-L-phenylalanine,M+2H,C9H13NO3,2,91.544222608835,,1, +C20807,3-Hydroxy-L-phenylalanine,2M+H,C18H23N2O6,1,363.15506243533997,,1, +C21092,D-allo-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1, +C21092,D-allo-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1, +C21092,D-allo-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1, +C21092,D-allo-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1, +C21096,L-allo-Isoleucine,M+H,C6H14NO2,1,132.10190466256,,1, +C21096,L-allo-Isoleucine,M+Na,C6H13NNaO2,1,154.08384666256,,1, +C21096,L-allo-Isoleucine,M+2H,C6H15NO2,2,66.55459033128001,,1, +C21096,L-allo-Isoleucine,2M+H,C12H27N2O4,1,263.19653332512,,1, +C21308,(S)-beta-Tyrosine,M+H,C9H12NO3,1,182.08116921766998,,1, +C21308,(S)-beta-Tyrosine,M+Na,C9H11NNaO3,1,204.06311121766998,,1, +C21308,(S)-beta-Tyrosine,M+2H,C9H13NO3,2,91.544222608835,,1, +C21308,(S)-beta-Tyrosine,2M+H,C18H23N2O6,1,363.15506243533997,,1, +C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",M+H,C14H24NO3,1,254.17506960443,,1, +C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",M+Na,C14H23NNaO3,1,276.15701160443,,1, +C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",M+2H,C14H25NO3,2,127.59117280221501,,1, +C21776,"2-({[(4-Methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diol",2M+H,C28H47N2O6,1,507.34286320886,,1, +C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,M+H,C10H15N2O6,1,259.09246217749995,,1, +C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,M+Na,C10H14N2NaO6,1,281.07440417749996,,1, +C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,M+2H,C10H16N2O6,2,130.04986908874997,,1, +C22140,L-gamma-Glutamyl-(3R)-L-beta-ethynylserine,2M+H,C20H29N4O12,1,517.177648355,,1, +C22141,L-beta-Ethynylserine,M+H,C5H8NO3,1,130.04986908874997,,1, +C22141,L-beta-Ethynylserine,M+Na,C5H7NNaO3,1,152.03181108874998,,1, +C22141,L-beta-Ethynylserine,M+2H,C5H9NO3,2,65.528572544375,,1, +C22141,L-beta-Ethynylserine,2M+H,C10H15N2O6,1,259.09246217749995,,1,
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/clean_annotations.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,13 @@ +id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,peak_id +C00148,L-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.49693117623427185,0.9997594969319,0.46765490975005014,0.6662337288872859,1 +C00763,D-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.49693117623427185,0.5,0.46765490975005014,0.333196999344267,1 +Unknown,Unknown,,,,,,5.0,0.006137647531456385,0.5,0.06469018049989968,0.0005692717684471807,1 +C00148,L-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,501 +C00763,D-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,501 +Unknown,Unknown,,,,,,5.0,0.02349988037735366,,0.06966043236592895,0.0035909197257671228,501 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.49999187630897085,0.9992403518152402,0.46438794712168835,0.666496662619688,4 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.49999187630897085,0.5,0.46438794712168835,0.33350167525206353,4 +Unknown,Unknown,,,,,,5.0,1.624738205836915e-05,0.5,0.07122410575662326,1.6621282485718676e-06,4 +C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562423,0.4723531124011579,,0.46613787403288154,0.49578398848841876,999 +C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562423,0.4723531124011579,,0.46613787403288154,0.49578398848841876,999 +Unknown,Unknown,,,,,,5.0,0.05529377519768423,,0.06772425193423681,0.008432023023162484,999
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/clustered_MS1_intensities.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,49 @@ +ids,rel.ids,mzs,RTs,Int +1,0,116.0705438,45.77042282,2170016768.0 +88,0,117.0736777,45.78758564,125652040.0 +501,0,231.1336731,46.18394843,25192232.0 +4429,0,232.136923,46.17671467,2635593.5 +2,1,104.1068297,40.8433086,1889171712.0 +106,1,105.110031,40.85338247,106019424.0 +2407,1,106.1108997,40.90054426,5238424.0 +3,2,118.0859982,43.58463793,1415609984.0 +168,2,119.0892369,43.60258524,78531288.0 +2015,2,120.0901826,43.60484775,6344767.5 +4,3,166.0860469,143.3213962,1390904576.0 +78,3,167.0891418,143.2932786,138503872.0 +999,3,331.1649213,143.2538931,14022061.0 +2582,3,168.0925106,143.1810971,4837916.5 +2954,3,168.0898248,143.5532971,4645736.0 +4377,3,332.1685031,143.2804967,2676938.75 +4398,3,188.0677845,143.21329,2658275.25 +5,4,132.1017446,89.38720215,1270735104.0 +146,4,133.1049242,89.37606661,87058072.0 +2169,4,134.1057823,89.54029901,5815301.5 +2262,4,263.1963533,89.4438151,5535454.0 +6,5,130.0497274,65.77235475,1004100672.0 +33,5,259.0923178,65.6674287,337794656.0 +247,5,131.0528786,65.7933134,57219324.0 +356,5,260.0955372,65.66021465,37322208.0 +1968,5,132.0537574,65.76488422,6497118.5 +2849,5,261.0966051,65.6782499,4349269.5 +8,6,118.0860855,53.11058084,880116864.0 +269,6,119.0893396,53.21094659,52531228.0 +3044,6,120.0902492,53.77402655,4017382.5 +9,7,276.1579103,337.0681207,792749696.0 +43,7,276.6590388,337.0572473,263166528.0 +305,7,277.1605616,337.0681214,45549260.0 +1330,7,551.3082988,337.0645472,10376464.0 +2515,7,277.6620576,337.0463591,4970442.5 +10,8,182.080964,67.3676442,752484736.0 +174,8,183.0841719,67.38618111,76511288.0 +3079,8,184.0848847,67.53592151,3977772.75 +19,9,132.101747,82.61404747,710873280.0 +362,9,133.1049652,82.606965,49374640.0 +90,10,116.0705223,63.45684304,40477056.0 +598,11,118.0861166,63.81497405,21994580.0 +992,12,116.0705281,93.01697292,14097951.0 +2759,13,117.0738156,64.05677567,2394117.0 +3460,14,166.0861174,344.7149229,3450380.75 +3512,15,166.0860978,383.7962018,3387522.25 +3849,16,363.1547787,67.76908366,3045993.25 +3897,17,166.0860711,333.6703601,3016967.75
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/compute_bio_db.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,5 @@ +,id,name,formula,inchi,smiles,RT,adductsPos,adductsNeg,description,pk,MS2,reactions +0,C00148,L-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,EMBL-MCF_specxxxxx_7,R00135 R00671 R01246 R01248 R01249 R01251 R01252 R01253;R01255 R03661 R06746 R09572 R09650 R10507 R10661 R11594;R12056 +1,C00763,D-Proline,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R01255 R02825 R02894 R02895 R09496 +2,C00079,L-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,UA005501_1,R00686 R00688 R00689 R00690 R00691 R00692 R00693 R00694;R00695 R00697 R00698 R00699 R01375 R01376 R01795 R03660;R06744 R07211 R08463 R08652 R08690 R09535 R09578 R09579;R10286 R10287 R10495 R10499 R10729 R11068 R11918 +3,C02265,D-Phenylalanine,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",,,M+H;M+Na;M+2H;2M+H,M-H;2M-H;M-2H;3M-H,,1,,R00686 R01374 R01582 R03903
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/compute_bio_output.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,2 @@ +0,1 +C02265,C00079
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/gibbs_sample_add_annotations.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,13 @@ +id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,post Gibbs,chi-square pval,peak_id +C00148,L-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.4969311762342718,0.9997594969319,0.4676549097500501,0.6662337288872859,0.701010101010101,0.02133956269536478,1 +C00763,D-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.4969311762342718,0.5,0.4676549097500501,0.333196999344267,0.298989898989899,0.02133956269536478,1 +Unknown,Unknown,,,,,,5.0,0.0061376475314563,0.5,0.0646901804998996,0.0005692717684471,0.0,0.02133956269536478,1 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.4999918763089708,0.9992403518152402,0.4643879471216883,0.666496662619688,0.7131313131313132,0.0018568839314650465,4 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.4999918763089708,0.5,0.4643879471216883,0.3335016752520635,0.2868686868686869,0.0018568839314650465,4 +Unknown,Unknown,,,,,,5.0,1.624738205836915e-05,0.5,0.0712241057566232,1.6621282485718676e-06,0.0,0.0018568839314650465,4 +C00148,L-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,0.6444444444444445,2.9365298688363727e-19,501 +C00763,D-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,0.35454545454545455,2.9365298688363727e-19,501 +Unknown,Unknown,,,,,,5.0,0.0234998803773536,,0.0696604323659289,0.0035909197257671,0.00101010101010101,2.9365298688363727e-19,501 +C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562424,0.4723531124011579,,0.4661378740328815,0.4957839884884187,0.694949494949495,1.3472618909303086e-34,999 +C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562424,0.4723531124011579,,0.4661378740328815,0.4957839884884187,0.30505050505050507,1.3472618909303086e-34,999 +Unknown,Unknown,,,,,,5.0,0.0552937751976842,,0.0677242519342368,0.0084320230231624,0.0,1.3472618909303086e-34,999
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/gibbs_sample_annotations.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,13 @@ +id,name,formula,adduct,m/z,charge,RT range,ppm,isotope pattern score,fragmentation pattern score,prior,post,post Gibbs,chi-square pval,peak_id +C00148,L-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.4969311762342718,0.9997594969319,0.4676549097500501,0.6662337288872859,0.693939393939394,0.06724474889134864,1 +C00763,D-Proline,C5H10NO2,M+H,116.0706045,1,,-0.522957559042512,0.4969311762342718,0.5,0.4676549097500501,0.333196999344267,0.30606060606060603,0.06724474889134864,1 +Unknown,Unknown,,,,,,5.0,0.0061376475314563,0.5,0.0646901804998996,0.0005692717684471,0.0,0.06724474889134864,1 +C00079,L-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.4999918763089708,0.9992403518152402,0.4643879471216883,0.666496662619688,0.7070707070707071,0.006774150457306132,4 +C02265,D-Phenylalanine,C9H12NO2,M+H,166.0862546,1,,-1.2505550232079832,0.4999918763089708,0.5,0.4643879471216883,0.3335016752520635,0.29292929292929293,0.006774150457306132,4 +Unknown,Unknown,,,,,,5.0,1.624738205836915e-05,0.5,0.0712241057566232,1.6621282485718676e-06,0.0,0.006774150457306132,4 +C00148,L-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,0.5818181818181818,8.354646050993867e-07,501 +C00763,D-Proline,C10H19N2O4,2M+H,231.1339331,1,,-1.1248889183431734,0.4882500598113232,,0.4651697838170355,0.4982045401371164,0.41414141414141414,8.354646050993867e-07,501 +Unknown,Unknown,,,,,,5.0,0.0234998803773536,,0.0696604323659289,0.0035909197257671,0.00404040404040404,8.354646050993867e-07,501 +C00079,L-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562424,0.4723531124011579,,0.4661378740328815,0.4957839884884187,0.5585858585858586,0.00020832746789075488,999 +C02265,D-Phenylalanine,C18H23N2O4,2M+H,331.1652332,1,,-0.9418259186562424,0.4723531124011579,,0.4661378740328815,0.4957839884884187,0.43737373737373736,0.00020832746789075488,999 +Unknown,Unknown,,,,,,5.0,0.0552937751976842,,0.0677242519342368,0.0084320230231624,0.00404040404040404,0.00020832746789075488,999
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/mapped_isotope_patterns.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,49 @@ +ids,rel.ids,mzs,RTs,Int,relationship,isotope pattern,charge +1,0,116.0705438,45.77042282,2170016768.0,bp,0,1 +88,0,117.0736777,45.78758564,125652040.0,bp|isotope,0,1 +501,0,231.1336731,46.18394843,25192232.0,potential bp,1,1 +4429,0,232.136923,46.17671467,2635593.5,potential bp|isotope,1,1 +2,1,104.1068297,40.8433086,1889171712.0,bp,0,1 +106,1,105.110031,40.85338247,106019424.0,bp|isotope,0,1 +2407,1,106.1108997,40.90054426,5238424.0,,, +3,2,118.0859982,43.58463793,1415609984.0,bp,0,1 +168,2,119.0892369,43.60258524,78531288.0,bp|isotope,0,1 +2015,2,120.0901826,43.60484775,6344767.5,,, +4,3,166.0860469,143.3213962,1390904576.0,bp,0,1 +78,3,167.0891418,143.2932786,138503872.0,bp|isotope,0,1 +999,3,331.1649213,143.2538931,14022061.0,potential bp,1,1 +2582,3,168.0925106,143.1810971,4837916.5,,, +2954,3,168.0898248,143.5532971,4645736.0,,, +4377,3,332.1685031,143.2804967,2676938.75,potential bp|isotope,1,1 +4398,3,188.0677845,143.21329,2658275.25,,, +5,4,132.1017446,89.38720215,1270735104.0,bp,0,1 +146,4,133.1049242,89.37606661,87058072.0,bp|isotope,0,1 +2169,4,134.1057823,89.54029901,5815301.5,,, +2262,4,263.1963533,89.4438151,5535454.0,,, +6,5,130.0497274,65.77235475,1004100672.0,bp,0,1 +33,5,259.0923178,65.6674287,337794656.0,potential bp,1,1 +247,5,131.0528786,65.7933134,57219324.0,bp|isotope,0,1 +356,5,260.0955372,65.66021465,37322208.0,potential bp|isotope,1,1 +1968,5,132.0537574,65.76488422,6497118.5,bp|isotope,0,1 +2849,5,261.0966051,65.6782499,4349269.5,potential bp|isotope,1,1 +8,6,118.0860855,53.11058084,880116864.0,bp,0,1 +269,6,119.0893396,53.21094659,52531228.0,bp|isotope,0,1 +3044,6,120.0902492,53.77402655,4017382.5,,, +9,7,276.1579103,337.0681207,792749696.0,bp,0,2 +43,7,276.6590388,337.0572473,263166528.0,bp|isotope,0,2 +305,7,277.1605616,337.0681214,45549260.0,bp|isotope,0,2 +1330,7,551.3082988,337.0645472,10376464.0,,, +2515,7,277.6620576,337.0463591,4970442.5,bp|isotope,0,2 +10,8,182.080964,67.3676442,752484736.0,bp,0,1 +174,8,183.0841719,67.38618111,76511288.0,bp|isotope,0,1 +3079,8,184.0848847,67.53592151,3977772.75,bp|isotope,0,1 +19,9,132.101747,82.61404747,710873280.0,bp,0,1 +362,9,133.1049652,82.606965,49374640.0,bp|isotope,0,1 +90,10,116.0705223,63.45684304,40477056.0,bp,, +598,11,118.0861166,63.81497405,21994580.0,bp,, +992,12,116.0705281,93.01697292,14097951.0,bp,, +2759,13,117.0738156,64.05677567,2394117.0,bp,, +3460,14,166.0861174,344.7149229,3450380.75,bp,, +3512,15,166.0860978,383.7962018,3387522.25,bp,, +3849,16,363.1547787,67.76908366,3045993.25,bp,, +3897,17,166.0860711,333.6703601,3016967.75,bp,,
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/unclustered_MS1_intensities.csv Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,49 @@ +ids,mzs,RTs,sample1,sample2,sample3,sample4,sample5,sample6,sample7,sample8,sample9,sample10 +1,116.0705438,45.77042282,1003659530,1299827996,1878029424,1778238048,1715393619,434003353.6,1586634506,2170016768,1312151176,2051874569 +2,104.1068297,40.8433086,377834342.4,872190122,835380512.9,1889171712,1114843518,1296361874,736137915.1,738688663.2,954686442.4,696905435 +3,118.0859982,43.58463793,598471497.6,1399105928,283121996.8,1415609984,755760695.3,780035941.8,894985359.8,507406872.9,685452540,1000501396 +4,166.0860469,143.3213962,1390904576,1047887448,1053412835,278180915.2,1037485608,1117699633,615333184.7,1215931646,1264092079,1370995166 +5,132.1017446,89.38720215,607191213.8,1014152472,1270735104,1069765405,492593824.9,408763251.8,377794517,254147020.8,802525682.9,354428104.8 +6,130.0497274,65.77235475,980722483.2,642002751.6,685851654.5,428987863.7,969756222.6,200820134.4,852316173.7,827839725.2,654740145.6,1004100672 +8,118.0860855,53.11058084,771637000.4,598045681.2,677056841.6,476181939.7,427175839.7,880116864,478796194.7,509841817.6,176023372.8,662609388 +9,276.1579103,337.0681207,531054696.8,565507019.2,792749696,500286655.4,360133696.5,553035645.8,579181623.5,541513915.9,158549939.2,432527858.7 +10,182.080964,67.3676442,409458930.1,150496947.2,498350807.6,293317423.4,460590859.7,448138214,752484736,395619391.4,502778345.6,241634394.5 +19,132.101747,82.61404747,225954104.3,578117076.8,710873280,498887197.4,490931073.5,469912305.5,142174656,532538293.4,262630841.1,698473377.9 +33,259.0923178,65.6674287,337794656,236985915.4,190740644,130448354.8,317215934.7,67558931.2,276687199.4,281899102,136995825.3,332636422.7 +43,276.6590388,337.0572473,179158174.7,144779829.6,263166528,216342582.7,81641951.66,221410161.4,230712350.9,166940825.1,52633305.6,156829486.1 +78,167.0891418,143.2932786,138503872,98327115.77,102391204,27700774.4,103662283.7,100802269.6,69374559.61,98930979.27,135109839.2,134078627.8 +88,117.0736777,45.78758564,37552101.67,76415817.28,103639990.1,97293397.16,92668927.45,25130408,69809219.93,125652040,68606316.52,95299412.87 +90,116.0705223,63.45684304,11191038.99,35493405.98,27784655.56,19311473.82,16896239.26,8095411.2,21078328.64,22902734.06,13618930.07,40477056 +106,105.110031,40.85338247,21203884.8,68585256.33,69392147.34,106019424,63011112.29,84153221.35,46541726.64,50047588.2,57944191.71,51183009.13 +146,133.1049242,89.37606661,38815111.34,65764744.08,81402535.23,87058072,44164610.17,40580322.16,39467686.66,17411614.4,46943307.17,54397155.42 +168,119.0892369,43.60258524,51496040.7,78356575.04,15706257.6,78531288,44976989.21,52166808.27,52087544.35,36748794.96,28012804.08,62408837.94 +174,183.0841719,67.38618111,53405535.34,15302257.6,41984060.42,35159094.62,48126059.76,48362300.66,76511288,28319273.39,33977756.59,18117638.25 +247,131.0528786,65.7933134,57219324,37592532.77,31382896.82,23085361.17,55573389.76,11443864.8,47737689.34,34215717.84,19861334.8,47346995.15 +269,119.0893396,53.21094659,52531228,29599686.1,37896853.6,37332300.42,25365614.64,41772221.17,32111797.05,32247630.37,10506245.6,34788420.15 +305,277.1605616,337.0681214,31919797.6,39414248.73,45549260,33150602.79,21140382.2,35212674.65,39288034.38,36428366.65,9109852,26187672.15 +356,260.0955372,65.66021465,35310523.24,23376906.15,18211170.09,8937563.642,37322208,7464441.6,29811245.5,22871042.18,7723544.882,30741099.98 +362,133.1049652,82.606965,24748910.02,47580776.32,49374640,34228885.57,31809576.48,29944403.03,9874928,47178492.58,19044023.7,45424574.18 +501,231.1336731,46.18394843,7907555.844,14050246.59,15701634.76,18921824.88,19338569.59,5038446.4,14739431.75,25192232,13972986.96,17482649.02 +598,118.0861166,63.81497405,8236568.421,11048033.76,13937968.54,7363297.691,4398916,20114609.82,12774465.55,21994580,7632865.613,7307372.395 +992,116.0705281,93.01697292,6936232.851,14034471.97,9914046.584,3722361.307,12784633.06,7456065.94,14097951,6338098.827,9562371.277,2819590.2 +999,331.1649213,143.2538931,11428214.65,8448444.135,9660099.272,2804412.2,8470681.782,7331100.573,5605429.164,10942825.58,14022061,12239258.05 +1330,551.3082988,337.0645472,5001698.532,7463165.533,10376464,7039657.523,2978249.923,8082518.934,8133927.141,7282946.062,2075292.8,5884423.946 +1968,132.0537574,65.76488422,6497118.5,4103304.337,3276624.596,2145365.928,5875962.883,1299423.7,4775307.692,3228411.716,2810776.794,5270697.872 +2015,120.0901826,43.60484775,3731601.772,5779212.039,1268953.5,6344767.5,3901039.968,5203290.65,3829715.496,1362792.868,2298062.778,4312788.76 +2169,134.1057823,89.54029901,1776372.751,4176249.55,4947952.768,5815301.5,2048731.971,2074786.916,1163060.3,1396353.331,3610964.977,1573850.507 +2262,263.1963533,89.4438151,1661463.179,5535454,5407867.574,4860866.532,1150394.774,1606196.707,1518439.073,1107090.8,2286194.211,1940221.335 +2407,106.1108997,40.90054426,1058219.647,2996328.944,2403387.267,5238424,2478590.42,4308217.579,1047684.8,2162530.666,2943683.948,1673126.552 +2515,277.6620576,337.0463591,3144680.503,3929385.805,4970442.5,3577730.927,2506857.48,4542696.091,4022134.044,3461392.721,994088.5,3285546.536 +2582,168.0925106,143.1810971,4145088.34,3447875.241,3637356.4,967583.3,2822164.002,3421819.66,2188040.015,4220237.656,4294505.504,4837916.5 +2759,117.0738156,64.05677567,1604741.415,2394117,1915080.542,1140589.61,1359658.749,1333506.681,1299827.235,1741270.016,478823.4,2169341.591 +2849,261.0966051,65.6782499,4349269.5,3882859.628,3029743.692,2020818.488,4128685.325,869853.9,4110514.909,2388538.217,2049313.439,3997011.948 +2954,168.0898248,143.5532971,3953131.653,2716001.931,3806554.764,929147.2,3578911.398,2870368.954,1070520.48,3424333.894,4064235.217,4645736 +3044,120.0902492,53.77402655,4017382.5,2872442.713,2620263.434,2786632.033,1888752.024,3725489.177,2366959.861,2368346.816,803476.5,2424350.607 +3079,184.0848847,67.53592151,2561189.045,795554.55,2597718.037,2124744.861,2928043.947,2806983.341,3977772.75,1639758.798,2400178.002,1010099.996 +3460,166.0861174,344.7149229,1577852.63,2197141.075,2681760.893,2959072.054,690076.15,2955522.685,2383963.865,3126677.022,1638223.096,3450380.75 +3512,166.0860978,383.7962018,1548398.223,988341.9234,2340556.149,3387522.25,1282557.249,677504.45,2185405.224,1822807.067,1474034.542,2676550.331 +3849,363.1547787,67.76908366,1635523.425,1322454.425,2033848.034,1706924.98,2189112.202,2387858.786,3045993.25,1624126.41,1340403.548,609198.65 +3897,166.0860711,333.6703601,603393.55,2581652.009,3016967.75,938921.7776,2795365.242,2565325.797,2230776.286,2193804.423,1171119.043,973845.1193 +4377,332.1685031,143.2804967,2676938.75,1589006.972,2015154.212,535387.75,1673631.062,1887902.393,989880.3604,2150969.346,2180226.126,2548063.349 +4398,188.0677845,143.21329,2070721.055,1423980.457,1890723.88,579081.2079,1891456.236,1689329.346,531655.05,2162365.422,2658275.25,2345090.955 +4429,232.136923,46.17671467,889906.3329,1251622.123,1514886.729,2119569.781,1869567.912,527118.7,1564237.93,2635593.5,1434042.987,1809632.022 \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/utils.py Fri May 16 08:02:01 2025 +0000 @@ -0,0 +1,297 @@ +import argparse +from typing import Tuple + +import pandas as pd + + +class LoadDataAction(argparse.Action): + """ + Custom argparse action to load data from a file. + Supported file formats: CSV, TSV, Tabular and Parquet. + + """ + + def __call__(self, parser, namespace, values, option_string=None): + """ + Load data from a file and store it in the namespace. + :param namespace: Namespace object + :param values: Tuple containing the file path and file extension + :param option_string: Option string + :return: None + """ + + file_path, file_extension = values + file_extension = file_extension.lower() + if file_extension == "csv": + df = pd.read_csv(file_path, keep_default_na=False).replace("", None) + elif file_extension in ["tsv", "tabular"]: + df = pd.read_csv(file_path, sep="\t", keep_default_na=False).replace( + "", None + ) + elif file_extension == "parquet": + df = pd.read_parquet(file_path).replace("", None) + else: + raise ValueError(f"Unsupported file format: {file_extension}") + setattr(namespace, self.dest, df) + + +class LoadTextAction(argparse.Action): + """ + Custom argparse action to load data from a text file. + """ + + def __call__(self, parser, namespace, values, option_string=None): + """ + Load data from a text file and store it in the namespace. + :param namespace: Namespace object + :param values: Tuple containing the file path and file extension + :param option_string: Option string + :return: None + """ + file_path, _ = values + data = [] + if file_path: + with open(file_path, "r") as f: + for line in f: + data.append(int(line.strip())) + setattr(namespace, self.dest, data) + + +def write_csv(df: pd.DataFrame, file_path: str) -> None: + """ + Write the dataframe to a CSV file. + + Parameters: + df (pd.DataFrame): The dataframe to write. + file_path (str): The path to the output CSV file. + """ + df.to_csv(file_path, index=False) + + +def write_tsv(df: pd.DataFrame, file_path: str) -> None: + """ + Write the dataframe to a TSV file. + + Parameters: + df (pd.DataFrame): The dataframe to write. + file_path (str): The path to the output TSV file. + """ + df.to_csv(file_path, sep="\t", index=False) + + +def write_parquet(df: pd.DataFrame, file_path: str) -> None: + """ + Write the dataframe to a Parquet file. + + Parameters: + df (pd.DataFrame): The dataframe to write. + file_path (str): The path to the output Parquet file. + """ + df.to_parquet(file_path, index=False) + + +def write_text(data: list, file_path: str) -> None: + """ + Write the data to a text file. + + Parameters: + data (list): The data to write. + file_path (str): The path to the output text file. + """ + if file_path: + with open(file_path, "w") as f: + for s in data: + f.write(str(s) + "\n") + + +class StoreOutputAction(argparse.Action): + def __call__( + self, + parser: argparse.ArgumentParser, + namespace: argparse.Namespace, + values: Tuple[str, str], + option_string: str = None, + ) -> None: + """ + Custom argparse action to store the output function and file path based on file extension. + + Parameters: + parser (argparse.ArgumentParser): The argument parser instance. + namespace (argparse.Namespace): The namespace to hold the parsed values. + values (Tuple[str, str]): The file path and file extension. + option_string (str): The option string. + """ + file_path, file_extension = values + file_extension = file_extension.lower() + if file_extension == "csv": + write_func = write_csv + elif file_extension in ["tsv", "tabular"]: + write_func = write_tsv + elif file_extension == "parquet": + write_func = write_parquet + elif file_extension == "txt": + write_func = write_text + else: + raise ValueError(f"Unsupported file format: {file_extension}") + setattr(namespace, self.dest, (write_func, file_path)) + + +def flattern_annotations(annotations: dict) -> pd.DataFrame: + """ + Flatten the annotations dictionary and convert it to a dataframe. + + Parameters: + annotations (dict): The annotations dictionary. + + Returns: + pd.DataFrame: The flattened annotations dataframe. + """ + annotations_flat = pd.DataFrame() + for peak_id in annotations: + annotation = annotations[peak_id] + annotation["peak_id"] = peak_id + annotations_flat = pd.concat([annotations_flat, annotation]) + return annotations_flat + + +def group_by_peak_id(df: pd.DataFrame) -> dict: + """ + Convert a pandas dataframe to a dictionary where each key is a unique 'peak_id' + and each value is a dataframe subset corresponding to that 'peak_id'. + + Parameters: + df (pd.DataFrame): The input dataframe. + + Returns: + dict: The dictionary representation of the dataframe. + """ + annotations = {} + keys = set(df["peak_id"]) + for i in keys: + annotations[i] = df[df["peak_id"] == i].drop("peak_id", axis=1) + return annotations + + +class CustomArgumentParser(argparse.ArgumentParser): + def __init__(self, *args, **kwargs): + super().__init__(*args, **kwargs) + self.register("action", "load_data", LoadDataAction) + self.register("action", "store_output", StoreOutputAction) + self.register("action", "load_text", LoadTextAction) + self.add_argument( + "--output_dataset", + nargs=2, + action="store_output", + required=True, + help="A file path for the output results.", + ) + + +class MSArgumentParser(CustomArgumentParser): + def __init__(self, *args, **kwargs): + super().__init__(*args, **kwargs) + self.add_argument( + "--ncores", + type=int, + default=1, + help="The number of cores to use for parallel processing.", + ) + self.add_argument( + "--pRTout", + type=float, + default=0.4, + help=( + "multiplicative factor for the RT if measured RT is outside the RTrange" + " present in the database." + ), + ) + self.add_argument( + "--pRTNone", + type=float, + default=0.8, + help=( + "multiplicative factor for the RT if no RTrange present in the" + " database." + ), + ) + self.add_argument( + "--ppmthr", + type=float, + help=( + "maximum ppm possible for the annotations. if not provided equal to" + " 2*ppm." + ), + ) + self.add_argument( + "--ppm", + type=float, + required=True, + default=100, + help="accuracy of the MS instrument used.", + ) + self.add_argument( + "--ratiosd", + type=float, + default=0.9, + help=( + "acceptable ratio between predicted intensity and observed intensity of" + " isotopes." + ), + ) + self.add_argument( + "--ppmunk", + type=float, + help=( + "pm associated to the 'unknown' annotation. If not provided equal to" + " ppm." + ), + ) + self.add_argument( + "--ratiounk", + type=float, + default=0.5, + help="isotope ratio associated to the 'unknown' annotation.", + ) + + +class GibbsArgumentParser(CustomArgumentParser): + def __init__(self, *args, **kwargs): + super().__init__(*args, **kwargs) + self.add_argument( + "--noits", + type=int, + help="number of iterations if the Gibbs sampler to be run", + ) + self.add_argument( + "--burn", + type=int, + help="""number of iterations to be ignored when computing posterior + probabilities. If None, is set to 10% of total iterations""", + ) + self.add_argument( + "--delta_add", + type=float, + default=1, + help="""parameter used when computing the conditional priors. The + parameter must be positive. The smaller the parameter the more + weight the adducts connections have on the posterior + probabilities. Default 1.""", + ) + self.add_argument( + "--all_out", + type=bool, + help="Output all the Gibbs sampler results.", + ) + self.add_argument( + "--zs_out", + nargs=2, + action="store_output", + help="A file path for the output results of the Gibbs sampler.", + ) + self.add_argument( + "--zs", + nargs=2, + action="load_text", + help="""a txt file containing the list of assignments computed in a previous run of the Gibbs sampler. + Optional, default None.""", + )