Mercurial > repos > recetox > matchms
changeset 7:4571641de47a draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 845bb7e13e793df5b61b42962ab2df2c6339ac8c"
| author | recetox |
|---|---|
| date | Tue, 26 Oct 2021 14:24:58 +0000 |
| parents | 5158423e32c5 |
| children | 8b1e1b2edecc |
| files | matchms.xml matchms_wrapper.py test-data/matches_test6_out.tsv test-data/matches_test7_out.tsv test-data/scores_test6_out.tsv test-data/scores_test7_out.tsv |
| diffstat | 6 files changed, 1625 insertions(+), 23 deletions(-) [+] |
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--- a/matchms.xml Mon Aug 09 13:08:27 2021 +0000 +++ b/matchms.xml Tue Oct 26 14:24:58 2021 +0000 @@ -10,13 +10,29 @@ </environment_variables> <command detect_errors="exit_code"><![CDATA[ - #if $symmetric.is_symmetric - python3 ${__tool_directory__}/matchms_wrapper.py "$queries" "$similarity_metric" "$similarity_scores" "$similarity_matches" "$algorithm.tolerance" "$algorithm.mz_power" "$algorithm.intensity_power" - #else - python3 ${__tool_directory__}/matchms_wrapper.py --ref "$references" "$queries" "$similarity_metric" "$similarity_scores" "$similarity_matches" "$algorithm.tolerance" "$algorithm.mz_power" "$algorithm.intensity_power" - #end if + sh ${matchms_python_cli} ]]> </command> + <configfiles> + <configfile name="matchms_python_cli"> + python3 ${__tool_directory__}/matchms_wrapper.py \ + $default_filters \ + $normalize_intensities \ + #if $symmetric.is_symmetric + -s \ + #else + --ref "$references" \ + #end if + "$queries" \ + "$similarity_metric" \ + "$algorithm.tolerance" \ + "$algorithm.mz_power" \ + "$algorithm.intensity_power" \ + "$similarity_scores" \ + "$similarity_matches" + </configfile> + </configfiles> + <inputs> <param label="Queries spectra" name="queries" type="data" format="msp" help="Query mass spectra to match against references." /> <conditional name="symmetric"> @@ -36,6 +52,13 @@ <param label="mz_power" name="mz_power" type="float" value="0.0" help="The power to raise mz to in the cosine function." /> <param label="intensity_power" name="intensity_power" type="float" value="1.0" help="The power to raise intensity to in the cosine function." /> </section> + <param name="default_filters" label="Default Filters" type="boolean" truevalue="-f" falsevalue="" checked="false" + help="Apply default filters (make_charge_int, make_ionmode_lowercase, set_ionmode_na_when_missing, add_compound_name, + derive_adduct_from_name, derive_formula_from_name, clean_compound_name, add_precursor_mz, derive_ionmode, correct_charge)." + /> + <param name="normalize_intensities" label="Normalize Intensities" type="boolean" truevalue="-n" falsevalue="" checked="false" + help="Filter to normalize intensities."/> + </inputs> <outputs> @@ -62,6 +85,7 @@ <param name="references" value="recetox_gc-ei_ms_20201028.msp" ftype="msp"/> <param name="queries" value="fill.msp" ftype="msp"/> <param name="similarity_metric" value="CosineHungarian"/> + <param name="default_filters" value="TRUE" /> <output name="similarity_scores" file="scores_test3_out.tsv" ftype="tsv" checksum="md5$1341369778036e0a267ff723f8cfca9c"/> <output name="similarity_matches" file="matches_test3_out.tsv" ftype="tsv" checksum="md5$28dc16ce45105234437e53d59e240046"/> </test> @@ -79,6 +103,22 @@ <output name="similarity_scores" file="scores_test5_out.tsv" ftype="tsv"/> <output name="similarity_matches" file="matches_test5_out.tsv" ftype="tsv"/> </test> + <test> + <param name="references" value="recetox_gc-ei_ms_20201028.msp" ftype="msp"/> + <param name="queries" value="recetox_gc-ei_ms_20201028.msp" ftype="msp"/> + <param name="similarity_metric" value="ModifiedCosine"/> + <param name="normalize_intensities" value="TRUE"/> + <output name="similarity_scores" file="scores_test6_out.tsv" ftype="tsv"/> + <output name="similarity_matches" file="matches_test6_out.tsv" ftype="tsv"/> + </test> + <test> + <param name="references" value="recetox_gc-ei_ms_20201028.msp" ftype="msp"/> + <param name="queries" value="fill.msp" ftype="msp"/> + <param name="normalize_intensities" value="TRUE"/> + <param name="similarity_metric" value="CosineHungarian"/> + <output name="similarity_scores" file="scores_test7_out.tsv" ftype="tsv"/> + <output name="similarity_matches" file="matches_test7_out.tsv" ftype="tsv"/> + </test> </tests> <help><![CDATA[
--- a/matchms_wrapper.py Mon Aug 09 13:08:27 2021 +0000 +++ b/matchms_wrapper.py Tue Oct 26 14:24:58 2021 +0000 @@ -2,7 +2,7 @@ import sys from matchms import calculate_scores -from matchms.filtering import add_precursor_mz +from matchms.filtering import add_precursor_mz, default_filters, normalize_intensities from matchms.importing import load_from_msp from matchms.similarity import ( CosineGreedy, @@ -14,26 +14,34 @@ def main(argv): parser = argparse.ArgumentParser(description="Compute MSP similarity scores") - parser.add_argument( - "--ref", type=str, dest="references_filename", help="Path to reference MSP library." - ) + parser.add_argument("-f", dest="default_filters", action='store_true', help="Apply default filters") + parser.add_argument("-n", dest="normalize_intensities", action='store_true', help="Normalize intensities.") + parser.add_argument("-s", dest="symmetric", action='store_true', help="Computation is symmetric.") + parser.add_argument("--ref", dest="references_filename", type=str, help="Path to reference MSP library.") parser.add_argument("queries_filename", type=str, help="Path to query spectra.") parser.add_argument("similarity_metric", type=str, help='Metric to use for matching.') - parser.add_argument("output_filename_scores", type=str, help="Path where to store the output .csv scores.") - parser.add_argument("output_filename_matches", type=str, help="Path where to store the output .csv matches.") parser.add_argument("tolerance", type=float, help="Tolerance to use for peak matching.") parser.add_argument("mz_power", type=float, help="The power to raise mz to in the cosine function.") parser.add_argument("intensity_power", type=float, help="The power to raise intensity to in the cosine function.") - + parser.add_argument("output_filename_scores", type=str, help="Path where to store the output .csv scores.") + parser.add_argument("output_filename_matches", type=str, help="Path where to store the output .csv matches.") args = parser.parse_args() queries_spectra = list(load_from_msp(args.queries_filename)) - if(args.references_filename): + if args.symmetric: + reference_spectra = [] + else: reference_spectra = list(load_from_msp(args.references_filename)) - symmetric = False - else: - reference_spectra = queries_spectra.copy() - symmetric = True + + if args.default_filters is True: + print("Applying default filters...") + queries_spectra = list(map(default_filters, queries_spectra)) + reference_spectra = list(map(default_filters, reference_spectra)) + + if args.normalize_intensities is True: + print("Normalizing intensities...") + queries_spectra = list(map(normalize_intensities, queries_spectra)) + reference_spectra = list(map(normalize_intensities, reference_spectra)) if args.similarity_metric == 'CosineGreedy': similarity_metric = CosineGreedy(args.tolerance, args.mz_power, args.intensity_power) @@ -41,18 +49,25 @@ similarity_metric = CosineHungarian(args.tolerance, args.mz_power, args.intensity_power) elif args.similarity_metric == 'ModifiedCosine': similarity_metric = ModifiedCosine(args.tolerance, args.mz_power, args.intensity_power) - reference_spectra = map(add_precursor_mz, reference_spectra) - queries_spectra = map(add_precursor_mz, queries_spectra) + reference_spectra = list(map(add_precursor_mz, reference_spectra)) + queries_spectra = list(map(add_precursor_mz, queries_spectra)) else: return -1 + print("Calculating scores...") scores = calculate_scores( - references=list(reference_spectra), - queries=list(queries_spectra), + references=queries_spectra if args.symmetric else reference_spectra, + queries=queries_spectra, similarity_function=similarity_metric, - is_symmetric=symmetric + is_symmetric=args.symmetric ) + write_outputs(args, scores) + return 0 + + +def write_outputs(args, scores): + print("Storing outputs...") query_names = [spectra.metadata['name'] for spectra in scores.queries] reference_names = [spectra.metadata['name'] for spectra in scores.references] @@ -63,7 +78,6 @@ # Write number of matches to dataframe dataframe_matches = DataFrame(data=[entry["matches"] for entry in scores.scores], index=reference_names, columns=query_names) dataframe_matches.to_csv(args.output_filename_matches, sep='\t') - return 0 if __name__ == "__main__":
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/matches_test6_out.tsv Tue Oct 26 14:24:58 2021 +0000 @@ -0,0 +1,387 @@ + Perylene_2H12 Perylene Phenanthrene_2H10 Phenanthrene Anthracene Acenaphthylene Acenaphthene Fluoranthene Pyrene para-Terphenyl Retene Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene Benzo[ghi]fluoranthene Triphenylene Benzanthracene/Benzophenanthrene Benzofluoranthene Benzo(k)fluoranthene Benzo[e]pyrene Benzo(a)pyrene Indeno[1,2,3-cd]pyrene Benzo(g,h,i)perylene Anthanthrene Dibenzanthracene Coronene Dicofol Benzophenone 2-tert-Butyl-4-methoxyphenol Butylated hydroxytoluene Bumetrizole 4-Methylbenzophenone 2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene Triclosan Drometrizole Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane Pentachlorobenzene Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone +Perylene_2H12 33 10 9 8 8 5 7 8 8 11 7 8 9 8 9 11 9 10 12 13 10 10 18 9 9 8 7 8 7 13 4 9 5 11 10 8 15 11 2 6 7 6 6 0 4 5 5 5 5 8 7 4 3 4 8 4 5 5 6 9 7 7 6 7 6 4 5 5 5 5 4 4 5 8 8 3 5 0 0 9 5 5 4 4 6 6 7 9 11 5 3 1 5 3 3 6 3 6 6 10 12 3 7 12 9 7 9 9 10 6 7 8 6 6 6 10 8 9 7 17 6 7 9 6 2 4 1 2 1 3 6 10 4 8 4 5 7 7 6 9 7 8 10 5 8 2 6 2 3 5 3 6 2 4 6 11 6 5 6 5 7 12 3 6 6 6 7 5 6 8 8 7 6 0 4 4 2 2 7 9 9 3 11 7 3 8 7 0 6 8 14 10 8 3 14 7 7 13 13 11 12 12 11 16 9 8 9 10 4 10 13 7 13 8 6 8 6 9 1 2 11 10 8 4 5 8 5 8 6 6 7 7 6 4 6 7 9 10 9 7 9 5 3 5 11 1 2 2 7 1 8 8 1 4 21 5 4 6 3 3 2 5 1 2 7 0 10 4 5 2 1 1 10 3 4 5 2 0 1 1 6 14 2 13 6 7 1 5 0 2 5 5 5 9 7 9 5 10 8 5 8 2 6 2 6 6 7 5 7 4 5 4 0 0 8 11 4 5 4 6 6 7 8 6 6 9 3 1 3 10 4 10 5 5 0 4 14 6 6 8 10 7 8 0 1 1 0 5 4 2 3 2 7 7 17 9 1 6 1 5 14 5 3 5 2 6 1 3 10 8 11 10 11 6 2 2 14 10 17 13 3 0 11 11 18 14 +Perylene 10 19 8 9 10 6 7 10 8 11 6 6 9 13 12 16 13 16 19 19 11 14 13 15 7 5 6 5 2 6 4 4 11 10 7 5 9 4 5 3 6 7 6 0 4 2 3 3 3 5 4 10 4 4 5 6 4 4 5 6 8 7 6 5 6 3 4 5 6 5 5 7 2 4 3 2 1 1 0 5 3 2 4 2 2 1 6 6 5 9 0 1 6 0 0 3 2 2 1 5 5 3 3 4 4 6 8 7 7 5 5 6 5 8 6 8 6 6 7 8 3 6 8 6 2 3 3 0 0 0 6 1 5 3 7 2 2 3 5 4 7 5 7 6 5 1 1 2 2 5 3 3 3 4 6 7 5 5 4 3 6 11 2 7 6 3 8 4 7 7 7 10 2 3 5 4 3 3 4 6 5 5 4 7 6 8 4 2 8 6 9 8 8 4 11 8 9 10 12 9 10 9 10 16 11 6 6 12 1 8 10 8 7 8 1 5 12 4 1 1 4 6 6 7 9 8 6 7 7 9 8 8 4 3 11 7 6 4 5 7 8 5 2 5 7 2 4 5 9 4 5 5 3 8 10 5 2 7 2 2 0 2 0 0 8 1 9 5 8 4 3 3 4 3 4 6 3 1 2 0 0 12 0 9 3 1 2 5 3 1 4 7 4 3 3 5 2 8 5 1 2 0 9 4 4 3 6 4 4 3 7 0 1 2 3 4 4 7 6 2 2 5 7 3 4 4 3 4 0 7 3 9 2 1 2 2 6 2 6 5 7 9 8 3 1 3 4 6 7 5 3 2 5 5 8 8 2 4 4 5 9 4 6 4 0 8 2 3 4 9 13 6 13 4 2 1 7 6 9 12 4 1 11 11 10 8 +Phenanthrene_2H10 9 8 17 9 9 6 7 8 7 10 7 5 9 7 8 9 8 9 9 9 6 8 12 8 8 2 7 6 3 10 7 9 12 10 7 7 14 6 2 5 7 6 12 0 6 5 5 4 4 6 5 4 3 3 5 5 6 5 5 3 8 6 5 5 6 4 5 4 5 4 3 5 5 4 4 6 2 2 1 5 7 7 6 4 9 7 4 3 6 6 1 2 3 4 5 6 4 5 5 5 10 5 3 6 1 5 7 7 7 4 5 6 5 4 4 7 5 7 8 7 7 6 7 8 3 2 1 2 2 2 7 10 7 8 4 4 7 5 9 7 11 10 13 7 9 4 6 2 6 6 6 7 4 9 8 11 7 6 8 3 8 9 4 6 5 3 8 5 6 10 9 7 1 1 3 2 0 4 8 7 7 3 7 5 0 4 3 0 5 8 11 9 10 8 10 5 6 9 10 9 9 10 9 10 6 7 8 8 5 13 8 6 12 8 6 9 9 13 3 0 11 6 6 6 6 7 6 6 4 7 8 8 6 4 8 7 5 4 4 7 10 4 4 4 11 1 2 2 12 3 5 5 0 9 13 6 4 9 1 5 4 4 0 1 5 2 8 9 10 2 3 4 7 3 6 5 2 2 6 0 4 8 4 10 5 4 1 5 0 3 6 7 2 4 4 4 4 12 6 8 8 2 6 2 7 7 4 5 4 1 3 2 1 0 5 8 4 5 7 1 5 7 12 4 8 5 3 1 3 5 3 9 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19 13 13 18 16 12 8 15 20 24 25 11 4 13 6 6 14 11 20 16 17 23 16 20 17 20 23 24 22 19 22 18 21 20 16 19 20 15 26 18 30 16 13 13 23 14 9 11 11 12 8 32 7 8 14 10 15 6 9 15 19 11 15 12 7 10 5 11 4 9 14 4 10 11 5 12 14 11 9 11 3 14 35 22 29 34 26 33 24 30 30 32 25 16 17 16 7 5 13 13 13 13 5 11 10 11 16 11 4 14 17 28 16 22 10 21 8 6 16 20 14 20 17 19 16 28 5 14 22 5 26 19 26 23 14 11 12 27 21 5 8 12 17 11 29 43 39 36 31 32 23 22 23 25 25 20 25 33 32 33 24 13 11 11 11 15 2 7 13 21 16 14 13 9 12 23 3 13 8 7 8 6 5 2 4 14 7 30 15 21 12 8 8 17 11 8 17 5 9 11 4 7 20 6 23 8 5 10 21 3 8 22 18 4 7 5 4 2 23 19 10 8 4 15 6 4 9 22 11 11 12 12 3 2 5 9 12 11 15 16 16 7 18 17 8 19 16 9 14 7 13 12 19 8 6 11 14 22 2 9 12 20 28 17 6 8 8 13 13 16 14 10 9 16 22 14 28 2 12 8 18 31 17 16 18 10 14 12 17 23 27 30 21 27 5 3 2 25 13 24 14 10 1 21 16 26 22 +2,2',5-Trichlorobiphenyl 8 8 7 11 11 15 12 7 6 8 13 14 8 10 11 12 9 9 10 10 7 6 18 6 10 14 8 18 6 20 7 25 25 11 39 12 22 8 2 30 28 45 29 6 28 26 27 26 28 26 21 35 14 14 22 40 39 37 34 27 29 50 47 41 39 35 36 34 35 35 25 28 15 19 16 16 8 7 3 13 15 17 14 14 12 9 12 16 22 22 8 4 17 9 11 19 14 19 17 20 27 18 19 15 21 28 26 25 24 25 24 23 19 22 24 23 14 25 19 29 19 15 12 22 13 16 14 10 11 9 39 6 4 17 9 15 6 7 16 19 15 13 11 7 8 4 10 2 7 12 5 10 10 8 10 17 11 8 12 5 12 47 24 32 42 31 42 33 38 41 43 32 15 20 18 4 4 8 15 10 12 3 11 8 7 11 10 3 9 16 31 16 20 11 16 5 4 12 18 11 14 13 14 11 33 5 16 23 6 16 24 26 26 14 16 14 29 14 3 12 11 14 17 24 39 58 50 53 48 32 30 31 39 39 30 39 38 36 40 37 11 13 11 15 20 0 7 13 25 13 12 11 12 15 24 4 13 10 11 6 8 5 4 3 10 6 38 14 19 11 7 9 16 10 6 15 4 7 9 5 9 31 8 24 7 5 13 18 1 6 24 19 3 8 3 3 3 24 22 14 10 6 15 4 4 8 23 12 7 16 11 6 1 3 8 12 11 14 15 17 9 19 20 10 16 10 15 21 8 16 16 21 9 8 7 17 30 4 10 12 21 38 20 5 10 10 13 13 12 19 8 7 17 25 15 31 4 15 9 24 33 13 21 24 17 8 16 13 19 24 32 21 26 6 3 2 29 15 25 18 7 1 18 14 28 24 +2,4',5-Trichlorobiphenyl 5 6 6 11 10 14 12 7 6 7 12 12 8 7 8 9 6 6 7 7 6 6 16 5 10 12 8 17 4 20 5 22 23 11 37 11 19 8 1 27 25 42 26 3 25 23 24 23 25 24 19 32 12 12 21 39 36 35 31 25 27 44 42 35 36 34 34 32 32 33 24 27 15 17 15 15 6 7 3 12 15 16 13 13 10 8 11 14 19 18 7 4 14 8 11 16 13 18 16 17 24 16 18 14 20 26 25 23 23 25 23 22 19 22 23 22 14 23 18 26 19 15 12 20 11 15 13 10 11 9 37 6 4 15 9 15 5 6 13 16 13 10 9 6 6 4 10 2 7 11 5 9 9 6 9 14 11 7 11 4 11 44 23 30 38 27 38 28 33 38 39 29 13 19 16 4 4 8 15 10 12 3 10 8 6 9 8 2 9 15 30 13 19 10 16 5 4 12 17 11 14 11 14 9 29 5 14 22 5 13 22 25 24 14 15 14 27 13 3 12 10 14 16 23 36 50 50 46 45 29 28 29 36 37 28 37 35 33 35 35 11 12 11 14 18 0 5 12 24 12 12 11 11 13 22 3 12 10 11 6 8 5 4 3 8 6 35 14 19 11 7 8 15 9 6 15 4 7 8 4 8 29 8 22 6 4 11 16 1 6 23 15 3 6 2 3 3 21 20 12 8 5 13 4 4 8 21 12 7 16 9 6 1 3 8 12 11 11 13 16 8 18 19 9 16 10 14 20 8 15 13 19 8 7 7 16 27 4 10 11 19 34 17 4 8 9 12 10 9 16 6 5 15 23 15 28 4 14 9 22 31 11 17 21 16 8 15 12 15 22 30 19 22 6 3 2 28 15 24 18 6 1 18 14 26 21 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10 16 25 20 37 8 15 8 28 43 16 24 27 19 9 14 18 27 29 36 18 26 9 3 2 32 12 24 21 9 5 22 15 28 24 +2,3',4,4'-Tetrachlorobiphenyl 6 7 4 9 9 13 9 7 6 8 8 10 5 9 9 9 8 7 8 8 4 5 14 5 10 15 6 16 6 20 5 24 23 7 36 7 16 7 1 25 38 44 30 6 35 32 33 33 33 26 25 38 11 16 24 38 51 46 41 40 40 58 50 48 55 47 45 43 45 44 37 38 25 25 12 17 7 9 2 10 19 22 11 11 9 7 11 12 21 20 7 5 16 10 14 22 15 17 16 25 25 17 19 17 18 28 27 23 19 23 20 23 17 22 27 23 15 27 19 29 20 17 14 19 13 19 18 13 9 9 43 3 4 16 8 17 7 8 14 19 11 10 8 5 7 2 7 2 5 9 5 7 10 8 8 13 8 3 5 2 5 49 21 40 47 40 46 35 37 47 47 33 11 23 17 3 4 11 7 4 5 0 10 8 8 11 10 3 6 18 32 12 20 10 14 6 4 11 14 9 9 10 10 11 39 4 16 22 6 13 25 20 21 16 16 14 26 10 1 12 12 15 17 21 32 48 45 61 63 43 42 41 56 49 33 51 41 45 45 48 12 11 8 14 21 1 5 9 20 10 11 10 19 17 24 3 14 11 9 6 15 4 3 3 9 4 39 23 20 7 5 6 12 12 3 11 3 7 9 5 10 30 15 23 10 7 15 14 1 4 22 20 4 6 2 4 3 17 16 12 12 6 11 3 4 7 22 12 9 6 7 4 1 2 6 15 12 9 14 15 10 16 16 9 19 9 16 20 16 15 10 16 7 7 6 14 33 5 12 12 22 41 18 2 5 17 18 10 12 16 9 8 16 20 10 32 5 13 6 23 39 13 20 19 15 7 13 18 19 24 28 16 23 6 3 2 23 10 19 13 6 1 14 9 24 18 +2,2',3,4',5,5',6-Heptachlorobiphenyl 6 9 7 5 7 8 5 5 5 7 10 10 9 8 9 9 10 9 11 11 2 4 17 7 8 14 9 16 7 17 15 38 28 9 41 8 25 11 4 29 85 30 86 29 32 29 31 28 29 41 40 34 6 9 27 25 65 50 76 73 104 46 42 40 70 49 51 79 83 81 56 98 13 14 13 21 7 3 2 9 23 24 8 10 16 11 10 11 23 41 8 8 19 9 12 15 10 16 20 28 29 12 19 14 17 57 58 59 37 29 29 36 27 27 34 53 33 43 29 58 35 21 24 45 24 43 35 16 14 8 68 13 7 17 10 21 5 9 14 18 12 16 13 12 14 4 6 3 6 9 6 8 6 7 11 15 4 6 7 2 7 64 32 56 70 65 83 52 57 67 84 25 9 13 12 4 3 9 7 8 8 1 8 7 13 14 7 3 7 13 33 19 25 10 19 8 6 10 17 7 11 9 8 18 33 5 16 22 7 14 45 26 25 20 14 14 31 13 4 11 13 16 38 16 23 32 29 54 43 128 114 114 69 58 112 90 88 77 76 88 12 7 9 20 26 5 11 11 21 16 6 5 13 18 29 10 12 15 4 9 10 3 3 5 17 5 49 23 23 6 3 5 11 9 9 13 6 3 7 3 8 27 11 22 10 7 12 15 5 5 26 19 6 10 6 5 5 17 18 11 12 6 15 3 7 8 28 18 10 6 11 3 3 5 8 15 12 13 13 18 12 12 15 10 11 11 19 13 10 14 11 18 9 8 4 21 51 6 13 17 18 48 16 1 12 15 20 10 12 16 12 13 11 26 22 29 12 13 4 27 30 14 13 15 12 15 8 17 23 27 32 14 26 8 4 4 28 8 13 18 10 4 18 14 21 15 +2,2',3,4,4',5',6-Heptachlorobiphenyl 7 8 8 6 8 7 5 4 4 7 10 10 9 5 6 7 9 8 10 10 3 5 19 6 7 15 9 16 8 19 14 40 29 9 40 8 26 11 4 29 95 29 87 32 31 27 29 27 27 40 41 33 5 8 27 23 67 51 84 77 112 45 42 39 74 51 53 81 86 84 59 105 14 14 14 26 8 4 3 10 26 24 9 14 18 12 10 14 27 41 8 8 15 9 11 16 10 17 21 28 30 14 18 17 19 55 57 64 37 30 32 39 30 26 32 54 32 45 26 54 35 21 21 46 23 43 34 16 15 10 66 13 7 18 8 21 5 8 16 20 12 16 13 12 15 3 6 3 6 9 7 10 5 9 11 17 4 6 7 2 6 65 32 59 71 68 83 51 56 68 87 25 10 15 11 6 2 10 9 9 9 0 10 9 10 14 9 1 5 12 32 19 22 10 17 8 7 9 16 8 10 9 8 16 29 6 18 24 5 16 45 28 25 21 14 13 33 14 5 11 14 17 37 15 22 30 28 54 42 114 130 126 75 60 115 95 88 81 81 93 11 9 9 19 25 4 8 11 21 18 6 5 12 17 31 9 13 16 5 8 10 5 3 4 15 6 44 25 20 5 2 5 10 10 6 14 6 4 6 4 7 29 11 18 10 8 13 13 6 5 27 17 5 11 5 5 5 16 16 10 13 7 10 3 8 8 28 15 9 5 10 4 1 3 9 16 10 10 13 17 14 12 12 11 13 13 21 12 11 13 11 15 12 11 3 18 50 6 15 19 17 49 16 0 14 13 17 8 10 19 10 12 11 27 25 26 11 14 3 26 29 15 12 13 11 13 7 15 21 28 34 12 25 9 5 4 29 6 15 22 11 5 22 18 21 17 +2,2',3,3',4,4',5-Heptachlorobiphenyl 7 8 8 6 8 7 5 4 4 7 10 9 10 5 6 7 9 8 10 10 3 5 20 6 7 17 10 17 9 19 14 42 28 10 45 9 26 11 4 30 96 30 90 33 31 27 29 26 27 42 41 33 5 8 32 24 66 50 82 80 111 43 41 39 72 50 52 83 84 86 59 108 13 14 13 25 8 4 2 10 28 24 9 13 17 13 11 15 29 43 9 7 16 9 12 16 11 16 21 29 31 14 18 17 20 56 62 64 39 32 33 41 31 28 33 57 36 50 26 58 36 20 22 49 23 43 37 18 15 10 71 13 8 19 8 20 5 8 16 20 13 17 14 13 15 4 7 3 6 9 7 10 6 9 11 17 4 6 8 2 7 68 34 66 77 74 89 52 60 72 91 25 11 13 11 7 2 9 10 10 10 1 10 9 10 14 9 1 7 12 34 20 21 10 17 8 7 9 17 8 10 9 8 16 30 6 18 23 6 16 46 30 25 21 15 14 36 15 5 12 14 17 39 15 23 31 29 53 41 114 126 135 76 62 118 97 92 83 85 93 12 8 9 19 26 4 10 11 22 16 6 5 13 18 33 10 12 17 4 8 10 5 3 4 14 6 48 27 20 5 2 5 10 10 6 15 5 4 6 4 6 30 11 19 10 8 13 13 6 5 27 19 6 12 5 5 5 15 16 9 12 7 11 3 7 8 30 16 10 5 10 4 1 4 10 15 10 11 13 17 16 12 12 11 13 13 18 14 11 12 11 15 12 9 4 19 54 6 15 20 16 48 15 0 15 15 19 8 10 20 10 12 10 26 26 25 11 14 4 29 29 16 11 14 12 13 8 16 23 28 34 11 26 9 5 4 28 7 15 21 10 5 21 16 22 18 +2,2',3,4,5'-Pentachlorobiphenyl 6 4 6 5 6 11 5 4 4 6 9 9 5 7 5 5 5 4 5 5 2 5 14 4 8 13 6 20 10 21 12 28 29 7 36 10 24 10 4 26 61 37 55 19 38 36 35 34 35 35 34 42 7 11 34 31 72 55 69 70 69 59 51 46 78 54 58 70 68 70 52 66 21 17 15 23 13 12 5 11 31 29 11 10 18 12 8 12 19 28 8 7 18 9 12 27 17 18 19 26 29 22 23 20 22 39 41 36 23 27 24 31 23 26 33 27 19 37 23 39 25 17 15 26 17 26 25 17 14 12 51 9 6 19 8 19 9 12 19 22 16 15 13 9 16 3 7 4 6 9 6 11 9 11 12 20 9 7 10 3 7 58 25 52 64 56 62 46 49 62 60 36 12 19 14 5 4 11 10 8 8 0 11 10 8 13 9 2 4 13 31 15 20 10 15 6 4 9 14 7 8 7 7 11 37 5 20 24 5 18 37 21 26 19 17 14 29 12 5 12 15 16 25 17 25 39 36 69 56 69 75 76 87 65 58 76 50 63 68 76 12 15 12 17 23 1 8 11 24 15 6 6 16 17 28 8 17 15 7 7 17 7 4 3 13 6 40 23 21 5 5 5 9 12 5 12 4 5 12 5 11 27 19 21 9 11 13 16 2 8 28 17 4 12 4 4 5 19 15 13 16 10 11 2 7 10 25 13 7 7 8 6 1 3 10 18 12 10 16 19 13 16 13 11 18 16 17 16 16 17 11 18 12 11 6 13 43 7 14 18 20 45 18 0 12 17 16 8 8 22 8 9 12 25 22 33 11 13 6 22 33 16 16 21 16 10 11 13 20 25 32 14 24 8 5 4 25 10 19 23 9 5 24 15 26 21 +2,3,3',4',6-Pentachlorobiphenyl 4 3 4 5 5 10 5 4 4 4 6 7 4 5 4 3 3 3 3 3 2 3 11 3 7 8 4 16 8 14 6 22 23 4 32 8 14 9 2 22 52 37 45 13 31 28 28 28 28 29 30 37 5 10 29 32 59 53 55 55 57 47 46 43 62 51 53 56 58 57 47 55 16 11 11 18 8 7 3 9 21 22 8 7 12 8 5 8 14 21 7 6 16 9 12 18 13 13 15 20 23 16 16 14 15 35 33 27 19 21 20 25 17 25 31 22 18 31 20 31 20 15 12 18 13 22 23 13 11 9 42 5 3 15 7 15 7 9 12 19 12 11 8 6 9 2 5 2 5 7 5 7 7 6 8 14 9 7 9 2 6 49 19 42 52 45 48 37 40 50 48 31 10 16 12 3 4 7 8 8 7 0 8 7 8 7 8 2 4 11 23 8 17 9 12 4 3 7 12 6 7 6 6 7 34 4 15 19 5 12 30 16 21 15 13 14 21 8 5 9 9 12 17 15 25 39 37 51 49 58 60 62 65 68 48 57 38 50 52 57 10 10 7 10 17 1 5 10 19 12 6 6 13 14 21 4 14 12 4 6 13 4 3 2 9 4 36 18 18 5 5 5 8 8 3 7 4 3 7 3 7 22 14 21 8 6 8 11 2 4 21 13 4 7 2 2 3 12 13 10 11 6 11 3 6 8 22 14 6 7 7 4 1 3 7 16 10 10 12 15 11 14 12 10 14 12 16 12 10 13 11 17 7 6 4 11 37 5 12 14 19 39 16 0 10 14 13 6 6 16 9 8 9 17 14 28 11 10 4 21 30 11 13 18 17 9 11 12 14 23 24 11 22 6 4 3 21 7 16 16 6 2 17 11 20 15 +2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 6 11 8 7 10 6 4 5 4 7 11 9 11 6 7 8 10 10 13 14 4 6 17 8 6 15 10 13 7 12 15 39 27 12 36 10 22 11 4 28 96 29 95 46 17 18 19 16 19 43 42 29 3 16 30 24 52 42 68 66 108 35 31 31 56 39 41 67 80 69 46 97 12 12 8 24 12 6 2 7 20 17 7 9 15 12 11 13 22 48 8 8 17 7 11 16 10 15 13 26 27 10 16 17 20 59 73 60 48 32 42 44 31 37 43 61 44 65 26 61 39 33 42 56 24 57 43 22 12 9 85 12 8 14 8 18 6 6 18 17 12 20 13 15 15 6 9 2 5 9 7 9 6 8 13 15 3 4 6 3 8 69 37 68 90 74 104 65 75 70 92 21 11 12 20 8 3 15 10 9 11 2 9 8 9 17 10 1 9 10 29 18 20 6 15 8 7 8 14 7 9 9 8 17 26 6 16 17 8 16 54 28 25 18 12 16 33 16 4 12 13 16 49 14 20 30 28 42 33 112 115 118 58 48 181 82 93 70 69 77 9 8 9 14 27 4 9 6 16 17 9 8 13 20 31 9 9 16 4 5 14 6 2 3 13 8 46 24 18 4 2 6 7 5 5 13 5 6 3 4 4 21 14 14 9 6 13 12 5 5 29 16 7 11 8 5 6 11 17 6 13 7 6 3 5 8 26 14 12 8 6 3 1 2 7 15 8 7 11 15 13 8 9 11 11 12 22 8 9 8 11 11 12 10 4 21 60 7 14 21 14 41 9 0 10 15 15 9 10 23 8 11 11 24 25 21 8 12 4 28 24 13 14 12 9 9 6 14 16 21 29 11 21 7 2 4 21 6 11 17 12 6 16 13 20 17 +2,2',3,5,5',6-Hexachlorobiphenyl 7 7 7 8 10 10 7 5 5 7 9 9 7 8 7 8 9 8 9 9 3 6 17 6 7 16 10 18 8 19 12 29 30 9 38 8 26 11 4 28 78 38 74 25 43 39 40 39 40 37 37 38 5 9 31 31 66 47 84 99 91 54 48 45 73 49 50 87 87 92 63 87 12 12 13 26 9 6 6 13 27 22 11 13 20 14 10 12 22 36 9 7 16 9 10 20 14 16 19 27 30 18 20 18 20 56 59 51 28 28 29 29 26 25 37 37 29 37 24 42 33 21 20 33 26 30 31 13 17 11 58 12 8 18 10 19 5 10 17 19 15 14 13 11 15 2 6 3 3 8 7 10 6 10 12 16 5 6 7 2 6 62 31 58 70 64 75 54 60 69 76 35 10 17 11 7 4 15 9 8 7 1 9 8 11 16 9 2 6 14 38 16 23 12 18 8 7 11 17 8 12 7 9 14 36 5 19 25 5 14 41 25 26 21 13 13 30 13 5 12 13 21 31 18 25 39 37 64 51 90 95 97 76 57 82 112 74 80 79 104 11 9 11 16 25 3 7 9 21 16 5 5 15 19 28 8 16 15 6 10 10 4 4 7 14 6 48 26 21 5 3 6 11 11 6 13 5 3 9 4 10 31 11 22 10 8 12 16 5 6 27 18 5 9 4 5 4 14 15 10 15 8 12 3 8 8 28 14 8 8 10 5 1 3 9 19 12 10 12 17 13 13 15 10 13 13 21 17 14 19 12 20 10 9 6 16 41 6 16 17 19 48 18 1 12 18 18 8 9 22 10 12 11 28 24 31 13 14 6 24 31 17 15 18 16 11 12 15 21 23 40 12 24 8 4 3 25 7 14 23 11 4 24 18 21 17 +2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 9 6 5 8 8 12 8 6 7 8 15 11 6 5 5 6 5 5 6 6 6 4 16 5 9 17 17 30 15 24 16 40 35 11 40 12 37 15 3 35 71 40 75 53 30 24 28 27 25 40 40 32 19 39 29 31 45 36 65 71 83 42 40 32 50 34 35 63 74 66 49 84 28 25 11 22 14 7 2 13 29 30 13 10 17 12 14 15 29 63 11 6 18 13 16 27 18 21 21 37 43 16 22 19 27 54 68 58 61 47 58 68 35 27 42 58 44 64 30 69 49 35 43 56 24 62 48 21 19 12 84 23 4 28 9 28 15 15 19 24 17 26 14 10 17 13 14 5 11 18 6 12 13 9 14 25 12 13 11 6 18 96 58 87 108 86 113 86 95 100 120 38 23 31 39 8 4 24 17 16 18 4 13 9 15 18 18 1 21 18 49 18 31 17 23 8 5 18 24 13 25 16 18 20 29 8 26 31 16 32 68 36 45 28 26 22 43 24 2 17 20 21 52 26 33 38 35 51 41 88 88 92 50 38 93 74 187 139 128 71 11 13 12 22 30 7 12 14 27 21 13 12 16 26 39 10 14 18 11 14 18 8 5 5 14 6 64 34 34 7 6 6 19 15 7 18 6 9 8 8 9 31 19 31 20 5 19 24 3 6 42 21 9 12 8 5 8 28 25 17 16 5 15 3 8 12 28 16 12 11 12 5 2 4 11 21 14 15 15 25 23 20 18 14 19 17 29 22 10 19 21 24 13 10 10 26 47 3 14 22 28 46 21 4 9 12 19 15 12 20 27 14 26 41 35 37 9 19 9 31 50 22 15 16 12 18 13 25 26 26 42 12 29 9 2 3 35 8 23 32 13 5 29 21 39 33 +2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 10 4 4 9 9 12 10 6 6 10 13 12 5 7 7 5 4 4 4 4 9 8 25 8 15 17 13 33 19 28 13 39 36 11 50 11 43 18 4 42 66 35 62 47 44 35 37 38 34 41 37 30 24 48 34 28 57 46 69 77 78 44 42 35 61 44 46 72 75 74 53 73 31 27 23 32 21 11 3 15 36 31 16 14 23 16 19 22 43 61 10 8 22 10 11 31 20 31 31 42 58 23 30 34 31 51 54 56 58 54 54 70 44 29 35 60 44 76 42 78 53 33 37 58 20 78 68 28 23 20 123 23 8 29 12 30 18 19 26 27 18 26 17 7 17 10 16 5 11 19 6 12 14 11 20 30 15 16 13 8 18 108 84 98 102 100 126 96 108 131 121 41 27 41 49 12 6 37 17 16 18 3 20 14 17 19 21 2 22 20 58 16 34 18 31 8 6 21 24 15 25 18 20 18 40 7 29 37 16 38 64 36 47 33 29 24 51 30 4 17 22 26 52 27 32 36 33 53 45 77 81 83 63 50 70 80 139 192 140 76 17 15 14 27 39 8 9 15 35 22 13 13 20 27 42 9 19 18 12 15 19 8 7 6 15 9 77 36 37 11 6 6 22 16 9 18 6 10 10 11 12 40 20 34 23 7 20 21 4 7 45 17 9 12 10 5 8 34 29 24 25 10 18 3 8 13 32 23 18 14 14 7 3 6 15 30 17 16 23 34 25 22 24 14 28 20 27 28 16 25 22 28 18 15 12 33 58 6 17 25 31 54 25 5 15 18 25 16 12 28 28 19 32 46 39 39 16 18 8 32 55 29 17 27 23 21 17 29 34 31 46 18 30 9 3 5 42 13 32 40 15 5 34 25 45 39 +2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 9 5 4 6 7 11 8 5 6 10 16 10 6 7 6 5 6 5 6 6 8 6 22 7 12 15 15 30 17 22 16 36 32 11 41 9 39 14 3 38 68 40 59 44 39 32 35 35 32 37 34 33 17 36 32 31 61 48 68 72 77 46 45 38 67 47 47 70 72 73 53 74 30 27 13 30 19 12 3 12 31 28 13 11 19 16 17 17 31 51 9 5 18 12 13 30 18 25 26 38 44 16 25 25 28 49 52 56 52 53 55 67 35 28 34 50 39 66 34 69 39 28 38 44 20 64 53 22 20 15 100 19 6 28 9 25 15 16 23 25 19 24 14 7 19 7 12 4 11 18 3 12 13 12 15 29 11 13 11 8 16 96 64 88 97 90 105 78 88 106 114 43 21 35 37 9 4 25 10 12 13 3 14 10 14 16 14 1 22 15 46 19 30 17 25 7 5 19 25 12 22 13 17 17 37 8 29 34 11 34 60 34 39 27 26 19 44 25 2 14 16 23 45 27 33 40 35 57 45 76 81 85 68 52 69 79 128 140 164 76 10 12 11 23 33 6 11 11 30 19 12 12 16 26 35 11 13 18 13 11 14 7 4 6 14 8 64 31 32 8 4 6 18 13 7 19 5 9 8 9 8 37 14 28 18 7 22 22 5 5 43 18 8 13 4 5 5 28 24 17 20 7 14 3 8 12 31 19 11 12 12 4 2 5 11 18 16 17 22 28 23 20 15 9 20 15 29 21 14 20 19 22 12 10 8 28 54 5 16 22 26 52 21 5 9 15 22 13 13 18 26 13 24 42 35 37 12 18 8 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/scores_test6_out.tsv Tue Oct 26 14:24:58 2021 +0000 @@ -0,0 +1,387 @@ + Perylene_2H12 Perylene Phenanthrene_2H10 Phenanthrene Anthracene Acenaphthylene Acenaphthene Fluoranthene Pyrene para-Terphenyl Retene Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene Benzo[ghi]fluoranthene Triphenylene Benzanthracene/Benzophenanthrene Benzofluoranthene Benzo(k)fluoranthene Benzo[e]pyrene Benzo(a)pyrene Indeno[1,2,3-cd]pyrene Benzo(g,h,i)perylene Anthanthrene Dibenzanthracene Coronene Dicofol Benzophenone 2-tert-Butyl-4-methoxyphenol Butylated hydroxytoluene Bumetrizole 4-Methylbenzophenone 2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene Triclosan Drometrizole Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane Pentachlorobenzene Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin trans-Prallethrin cis-Resmethrin trans-Resmethrin cis-Tetramethrin trans-Tetramethrin Bifenthrin Fenpropathrin cis-Phenothrin trans-Phenothrin cis-Cyphenothrin trans-Cyphenothrin Flucythrinate_isomer1 Flucythrinate_isomer2 cis-Fenvalerate trans-Fenvalerate Deltamethrin Chlorpyrifos oxon lambda-Cyhalothrin Tefluthrin Transfluthrin cis-Permethrin trans-Permethrin cis-Allethrin trans-Allethrin cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Octachlorodibenzo-p-dioxin Octachlorodibenzofuran 1,2,3,7,8-Pentachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzofuran 2,3,7,8-Tetrachlorodibenzo-p-dioxin 1,2,3,7,8-Pentachlorodibenzo-p-dioxin 2,3,4,5-Tetrabromo-6-chlorotoluene 2,3,4,5,6-Pentabromotoluene 2,3,4,5,6-Pentabromoethylbenzene 2,3,5,6-Tetrabromo-p-xylene Allyl 2,4,6-tribromophenyl ether 2-Bromoallyl(2,4,6-tribromophenyl) ether Pentabromobenzene Hexabromobenzene 2,3,4,5,6-Pentabromobenzyl alcohol 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate syn-Dechlorane plus anti-Dechlorane plus alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane 1,2,5,6-Tetrabromocyclooctane 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane alpha-Amylcinnamaldehyde trans-Cinnamaldehyde Citral (Geranial) 1-Fluronaphthalene alpha-Hexylcinnamaldehyde Lilial alpha-Amylcinnamyl alcohol Eugenol Isoeugenol 4-Methoxybenzyl alcohol Methyleugenol Cinnamyl alcohol Benzyl alcohol Estragole Benzyl benzoate Benzyl cinnamate Benzyl salicylate Camphor Eucalyptol Coumarin Limonene Isomethyl-alpha-ionone delta-Iraldeine Safrole Cashmeran Celestolide Phantolide Tonalide Traseolide Galaxolide Aldrin Endosulfan Heptachlor cis-Heptachlor epoxide Endosulfan sulphate Endrin ketone trans-Chlordane cis-Chlordane Endrin aldehyde Endrin 4,4'-Dichlorodiphenyldichloroethylene Methoxychlor 4,4'-Dichlorodiphenyldichloroethane 4,4'-Dichlorodiphenyltrichloroethane Tris(4-tert-butylphenyl) phosphate Tri-n-butyl-phosphate Tris(1,3-dichloro-2-propyl)phosphate Tri-o-cresyl phosphate Tri-m-cresyl phosphate Tri-p-cresyl-phosphate Isodecyl diphenyl phosphate Tris(isopropylphenyl)phosphate Tris(3,5-xylenyl)phosphate Tris(2-butoxyethyl) phosphate Tris(2-chloroethyl) phosphate Tris(1-chloro-2-propyl) phosphate Tris(2-ethylhexyl) phosphate Triphenyl phosphate 1,2-Benzanthraquinone 1,4-Chrysenequinone Hydroxychrysene 1-Nitronaphthalene Hydroxyfluoren-9-one 1,4-Naphthoquinone 2-Methylnaphthalene 1-Methylnaphthalene 2,6-Dimethylnaphthalene 1,3-Dimethylnaphthalene 1,4-Dimethylnaphthalene 1,5-Dimethylnaphthalene 1,2-Dimethylnaphthalene 1,8-Dimethylnaphthalene 7,12-Dimethylbenz[a]anthracene 2,4-D butyl ester Chlorferone Carbofuran phenol Diazinone Dimethachlor Alachlor Chlorpyrifos Fenoxaprop-ethyl Atrazine Malathion Metazachlor Metolachlor Methyl parathion Pendimethalin Phosmet Terbufos Terbutylazine Trifluralin 2,2',3,4,4',5',6-Heptabromodiphenyl ether 2-Chlorobiphenyl 2,3-Dichlorobiphenyl 2,2',5-Trichlorobiphenyl 2,4',5-Trichlorobiphenyl 2,2',3,5'-Tetrachlorobiphenyl 2,3',4,4'-Tetrachlorobiphenyl 2,2',3,4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5',6-Heptachlorobiphenyl 2,2',3,3',4,4',5-Heptachlorobiphenyl 2,2',3,4,5'-Pentachlorobiphenyl 2,3,3',4',6-Pentachlorobiphenyl 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl 2,2',3,5,5',6-Hexachlorobiphenyl 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl 2,2',3,4,5,5'-Hexachlorobiphenyl Praziquantel Mexacarbate Aminocarb Isocarbophos Acephate Carbaryl Mevinphos Dicrotophos Monocrotophos Dimethoate Dimethomorph _isomer1 Dimethomorph_isomer2 Vamidothion Temephos Methomyl Ethiofencarb Furathiocarb Methabenzthiazuron Methiocarb Tebuthiuron Iprovalicarb isomer 2 Propham Propoxur Pyraclostrobin Thiobencarb Isoprocarb Linuron Metobromuron Monolinuron Pirimicarb Siduron Bendiocarb Bifenazate Carbofuran Cycluron Diethofencarb Diflubenzuron Fenobucarb Dioxacarb Promecarb Fenoxycarb Indoxacarb Iprovalicarb isomer 1 Ametryn Azoxystrobin Benalaxyl Benzoximate Boscalid Butafenacil Carbetamide Carfentrazone-ethyl Fenhexamid Flutolanil Furalaxyl Kresoxim-methyl Mepanipyrim Mepronil Metalaxyl Myclobutanil Oxadixyl Picoxystrobin Piperonyl butoxide Prometon Pyracarbolid Pyrimethanil Pyriproxyfen Quinoxyfen Triadimefon Trifloxystrobin Zoxamide Secbumeton Fenazaquin Spiroxamine_isomer1 Spiroxamine_isomer2 Amitraz Tebufenpyrad Fludioxonil Terbumeton Rotenone Enilconazole Acibenzolar-S-methyl Bupirimate Buprofezin Carboxin Ethofumesate Fenamidone Fipronil Flufenacet Mefenacet Methoprotryne Metribuzin Prometryn Propargite_isomer1 Propargite_isomer2 Thiofanox Cyazofamid Ethiprole Pyridaben Thiabendazole Tricyclazole Simetryn Sulfentrazone Terbutryn Bitertanol_isomer1 Bitertanol_isomer2 Bromuconazole_isomer1 Bromuconazole_isomer2 Cyproconazole_isomer1 Cyproconazole_isomer2 Diclobutrazol Difenoconazole_isomer1 Difenoconazole_isomer2 Diniconazole Epoxiconazole Etoxazole Fenarimol Fluquinconazole Flusilazole Flutriafol Hexaconazole Nuarimol Paclobutrazol Penconazole Propiconazole_isomer1 Propiconazole_isomer2 Tebuconazole Tetraconazole Triadimenol_isomer1 Triadimenol_isomer2 Metconazole Triflumizole Triticonazole Ipconazole Fuberidazole Fenpropimorph_isomer1 Fenpropimorph_isomer2 Spirodiclofen Spiromesifen Spirotetramat 17-alpha-Ethynylestradiol Bisphenol A 4-tert-Octylphenol Estrone 17-beta-Estradiol Progesterone Testosterone +Perylene_2H12 0.9999999999999998 0.9166412882770917 0.9597373232066216 0.9131625203006809 0.9188888060177416 0.9135105403701997 0.5595112927831363 0.9265113221085378 0.9242944628157075 0.9498757636655141 0.3511680562563606 0.9221415224231365 0.6008907030196449 0.9261393914277158 0.9218854700764783 0.896796682210134 0.929467941019046 0.9337424206360718 0.9134087286129455 0.927933250811539 0.938469744860909 0.9262451572947892 0.9077733888064907 0.9434976142457336 0.9269827212435057 0.003898139543371532 0.4479128632820098 0.28726259955162964 0.22719658015986072 0.2496337616176128 0.13182640031235732 0.2016495272167387 0.32262110093035173 0.7464011702040244 0.5166602600000426 0.9034361486913145 0.308701269365422 0.1434873044833776 0.022012527447371064 0.5209204812600344 0.14979349429382552 0.5737559723721631 0.06371592567957357 0.0 0.0043759629432341 0.008069149284497815 0.011251597850071049 0.009391900642756548 0.008844273999667876 0.43444708301764 0.3244656839657206 0.12308218361598283 0.0011026264273038813 0.00684807336656793 0.27925913109689104 0.5931171885581867 0.28813342345974696 0.4032913627679612 0.2661299247011747 0.07708698750351145 0.2002356818165232 0.35992589017100474 0.4741137659623163 0.4645162164539767 0.2818231226216113 0.37896631902970396 0.39902788700855063 0.2869760554280989 0.2850087732634621 0.28329332019647285 0.2668505074164874 0.19112486889069016 0.002423235175910709 0.019721226966843742 0.03065547249963422 0.02734805794359703 0.0031636530580891552 0.0 0.0 0.06118714439881977 0.0031758127227500535 0.0029419362476533614 0.0021022522364369414 0.0020051434867278412 0.023990749334194084 0.006891657259492044 0.028496157270884847 0.032768369086195695 0.02360065221755978 0.004162554252129084 0.00221831366092996 0.000487340187224084 0.008342060425440877 0.003316440222954823 0.0035876623490744782 0.02753682099712156 0.002032665111965318 0.006454072266241491 0.007486936629404286 0.025680952880244298 0.036695058860562034 0.010022260582200765 0.011644914690565972 0.03825186892252824 0.03298453657003804 0.6124513941000885 0.6229964949395804 0.6362623982293338 0.6512524759188526 0.6996968280250059 0.6561874806406353 0.6013140298000003 0.7013779934898774 0.6867503817282742 0.6661108156341299 0.177919541405487 0.15868585861710324 0.1406919500570235 0.5405531804919521 0.072450432773419 0.03851645645447683 0.20593494644299834 0.5606464812939402 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009530997136010747 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0014280834073599551 0.0 0.008917024249871279 0.0 0.0 0.0 0.015482338311718559 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04608537732162528 0.007133412750204691 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03446113009328268 0.0 0.013223700081304343 0.0 0.0009658048713602535 0.0 0.005149647208945852 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.028556329585708543 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0524860922764136 0.008110795544094539 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.006340580932554151 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tri-p-cresyl-phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0004666033278166478 0.0 0.0 0.0 0.0 0.0 0.005946350273578798 0.009158148788052973 0.0 0.0 0.0035921287435580697 0.002448548068283297 0.0 0.0 0.010820853961324069 0.0 0.0 0.004262885752766213 0.0 0.0 0.0 0.0 0.0 0.003278845687733359 0.04190582407061607 0.0 0.0 0.000606264513768316 0.0 0.00046713481209290867 0.04341237082983269 0.0 0.0 0.0006599618921846608 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0015361379486760122 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0014070465210506684 0.0 0.025724712811156708 0.0 0.0 0.0 0.014653136913212026 0.0 0.007336198793535786 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.040389836734312165 0.008198166208309729 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0331610984844876 0.0 0.003817359885110209 0.0 0.0010092997593382713 0.0 0.004157708756213031 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03075961009778056 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.10850160289647706 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Isodecyl diphenyl phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0364923185092613 0.0 0.0 0.013446125691128335 0.0652011032016688 0.0 0.0 0.0 0.0 0.0 0.005510951769351685 0.0007683442653972025 0.0 0.41227730575657157 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001178784829044415 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00086772811009543 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11252976076423966 0.0 0.00843519520845672 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013507340851345079 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(isopropylphenyl)phosphate 0.017336824319358204 0.0 0.0 0.0 0.011900822904909958 0.0 0.00028769823505265423 0.0012446828957710734 0.00023550942343168496 0.00012721242057551937 0.0 0.0 0.006491796404861707 0.0035308013777180353 0.0 0.04261827516997286 0.03524494245198736 0.0 0.006704213537407223 0.25201596609776766 0.0 0.0 0.0003948475764629809 0.0005634033980502474 0.0 0.1820767590710622 0.0013711156476120597 0.0 0.00037269906876345754 0.0013078728291398291 0.0 0.0 0.016306445092703806 0.010161799166679397 0.0 0.0 0.005059150968136372 0.0 0.0 0.007439041165574023 0.0 0.0 0.020547470326919223 0.012366572371391965 0.0 0.0 0.0 0.0 0.0 0.11995167595915286 0.0 0.01026094596200997 0.0 0.01786181589100149 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000608317212112447 0.0 0.0 0.0 0.002775123852759999 0.0 0.022337923413316342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.020130300717017463 0.0 0.0008059896499933342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.014005356003130201 0.0 0.0 0.0 0.0 0.001269692835001307 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.003464498339097796 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00042528229197172937 0.49189510336864195 0.0 0.0 0.0 0.0 0.0 0.0 0.02020203411170054 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04494709545887261 0.023628291098764524 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(3,5-xylenyl)phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0007044478140253726 0.0 0.0 0.0002832205132579221 0.017255180717532303 0.0 0.01039368614530654 0.0 0.0 0.0 0.0 0.0 0.0 0.001120147364968235 0.0 0.0 0.02821985055455903 0.002035141349922396 0.0 0.0 0.0 0.0 0.0 0.013537886376592546 0.001034607090622358 0.0 0.0 0.033103900497209286 0.0 0.0 0.011398145344254986 0.0 0.0 0.004077602542442501 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002507195110136532 0.0 0.0 0.0 0.0 0.0 0.0 0.06013266056367999 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.007368697241257224 0.0 0.10598560335138617 0.0 0.0 0.0 0.0 0.017905289648453022 0.0 0.0 0.004816230209514135 0.0 0.0 0.0 0.0 0.0 0.0 0.03290117830888908 0.0 0.026543403516620035 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009976579317185104 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05756111981021594 0.02800147265875562 0.0 0.0 0.0 0.0 0.0 0.0 0.019720960251282154 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(2-butoxyethyl) phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.026075669353978405 0.0 0.007309237762564258 0.0 0.0 0.045048086733869536 0.0 0.0 0.0 0.0 0.00045797354198693686 0.0 0.001622574630001795 0.0027787652360813904 0.0 0.0 0.0031963526550441994 0.0 0.009904159438859889 0.0 0.0 0.0 0.016816029694061575 0.003802867344178574 0.08190774313427895 0.0 0.0 0.0 0.0 0.012323872024601897 0.0 0.0 0.0 0.0 0.004055388718998794 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.001108731622471901 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0034132145926588564 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.018223169253269517 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.030799330446004188 0.0 0.0013850990298693185 0.08633455125827726 0.0 0.0 0.0 0.011514896110387548 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0021876709977648235 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0038404167935102576 0.06874140394468171 0.5586258801148254 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.008342150525801962 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(2-chloroethyl) phosphate 0.03505847365096221 0.0 0.0 0.0 0.0 0.0 0.004986670728283551 0.0 0.0 0.0 0.008711940675310073 0.0 0.07289725313517816 0.0 0.0 0.11496649652551245 0.018756730039866863 0.0 0.0 0.0 0.0 0.0 0.007314319831028011 0.0 0.0 0.1246321283053552 0.0 0.0 0.0033090022848059992 0.03677131311651516 0.0 0.0 0.0 0.0 0.0 0.0 0.0003551011664716483 0.0 0.0 0.0 0.0 0.0 4.754870320241507e-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0041455484815973494 0.0 0.0 0.0 0.0 0.0 0.0 0.0007974476888047258 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02767699662380914 0.0 0.0 0.0 0.0 0.0 0.0 0.0005246957453609428 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1866381821761635 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(1-chloro-2-propyl) phosphate 0.013867098455157302 8.497606104772965e-05 0.0 0.0 0.0 0.0 0.0 0.0037359373569747995 0.0 0.0 0.025251815316448253 0.0 0.06795961720357074 0.0 2.2699721529649193e-05 0.0024758312956042494 0.0 0.0 0.0 0.006652594094146269 0.0 0.0 0.0 0.0 0.0 0.0 0.0007503996465135579 0.0 0.009591240079771522 0.03047312529796728 0.0 0.0 0.0015177298655174327 0.016260601651873423 0.0 0.0 0.0 0.006734634300249455 0.0 0.0 0.0 0.0 0.18286563173415651 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000784427173152784 0.0 0.0 0.011092233433176692 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.047558386112022656 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0013519141516981038 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0033848637566186524 0.0 0.0 0.0 0.0 0.0 0.0 0.10566593958628616 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5409762397334477 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +Tris(2-ethylhexyl) phosphate 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04178759188963639 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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