diff --git a/tests/data/sci_test_search_job_spheroid_dataset/config.json b/tests/data/sci_test_search_job_spheroid_dataset/config.json index a98f6b9..1f9e418 100644 --- a/tests/data/sci_test_search_job_spheroid_dataset/config.json +++ b/tests/data/sci_test_search_job_spheroid_dataset/config.json @@ -3,18 +3,22 @@ "name": "HMDB" }, "isotope_generation": { - "adducts": ["+H","+Na","+K"], + "adducts": [ + "+H", + "+Na", + "+K" + ], "charge": { - "polarity": "+", - "n_charges": 1 - }, - "isocalc_sigma": 0.01, - "isocalc_pts_per_mz": 10000 + "polarity": "+", + "n_charges": 1 + }, + "isocalc_sigma": 0.000693, + "isocalc_pts_per_mz": 7212 }, "image_generation": { - "ppm": 2.0, - "nlevels": 30, "q": 99, - "do_preprocessing": false + "do_preprocessing": false, + "nlevels": 30, + "ppm": 3 } } diff --git a/tests/reports/spheroid_12h_search_res.csv b/tests/reports/spheroid_12h_search_res.csv index 1a58303..afdaae7 100644 --- a/tests/reports/spheroid_12h_search_res.csv +++ b/tests/reports/spheroid_12h_search_res.csv @@ -1,629 +1,841 @@ sf adduct chaos spatial spectral -C10H10N4O2S +Na 0.994444444444 0.16504698736 0.856675942916 -C10H10O7S +K 0.996073059361 0.0742180629111 0.93067283216 -C10H11N4O7P +H 0.968518518519 0.303519782237 0.985236803129 -C10H12O5 +K 0.998808003406 0.0532322998142 0.947024747776 -C10H13N4O7P +H 0.966666666667 0.466833946576 0.992382484197 -C10H13N5O6 +H 0.953333333333 0.0025062579165 0.709491882855 -C10H13NO +K 0.816666666667 0.0174163647131 0.601155455281 -C10H13NO2 +K 0.995634218289 0.0173324673312 0.937541401769 -C10H14N5O7P +H 0.996144018583 0.586598884456 0.966671844483 -C10H15N5O10P2 +H 0.988425925926 0.226343391288 0.959582172027 -C10H16N4O4 +K 0.982176520994 0.168073664938 0.94814746732 -C10H18N4O5 +K 0.996862348178 0.338743451041 0.951533881627 -C10H19O6PS2 +H 0.998338390406 0.283241538616 0.943109519532 -C10H20N6O4 +K 0.974074074074 0.534544702548 0.97291509854 -C10H21NO4 +K 0.999297321036 0.528269811718 0.963871679446 -C10H8S +K 0.998650712831 0.056303132585 0.934951862495 -C11H10N2S2 +K 0.990052356021 0.0278370130716 0.914580118458 -C11H10NO2 +K 0.986354775828 0.120200918479 0.944821654602 -C11H10O7 +K 0.976315789474 0.00218047418692 0.942528517075 -C11H11F3N2O4 +K 0.981912144703 0.0388359351958 0.942298339392 -C11H12O7 +K 0.9991942324 0.550113162958 0.96818082927 -C11H13NO3 +K 0.996995533902 0.0832849914477 0.945653891409 -C11H13NO4 +K 0.972727272727 0.00649405562377 0.938987863597 -C11H14NO7 +H 0.996880503145 0.179690647477 0.961476167123 -C11H17N3O6 +K 0.988118811881 0.00345217280113 0.936152265223 -C11H18N2O7 +Na 0.983005366726 0.0794668783162 0.9609054217 -C11H19N3O7S +K 0.951282051282 0.38096580276 0.943429209213 -C11H20N3O5 +K 0.995635570104 0.186853759299 0.947563407846 -C11H20O16P2 +H 0.998571175009 0.624556466434 0.972110348264 -C11H21NO4 +H 0.998362354892 0.210489996472 0.962902136019 -C11H23N3O3 +H 0.94126984127 0.0334739663455 0.862458070412 -C11H6O3 +H 0.994384707288 0.0990268971816 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0.419654278818 0.961821978912 -C13H10O5 +Na 0.999162198391 0.546510130394 0.959160301836 -C13H10O6 +K 0.997567567568 0.0408420985333 0.935948532885 -C13H10O6 +Na 0.999312512277 0.668888321758 0.969160441258 -C13H14O5 +Na 0.988876276958 0.0161252145794 0.956930343699 -C13H15NO +K 0.872727272727 0.0418011484357 0.624838805421 -C13H15NO +Na 0.998125711919 0.31851631077 0.959014929192 -C13H17ClN2O2 +K 0.999411255411 0.185923309901 0.843490636191 -C13H17NO3 +K 0.955833333333 0.0173896258981 0.68414294258 -C13H17NO3 +Na 0.999297321036 0.854125530425 0.974649573871 -C13H18Cl2N2O2 +H 0.987254901961 0.251894438479 0.483657080125 -C13H19ClN2O2 +K 0.995337508699 0.195994230662 0.851676591371 -C13H21NO6S +Na 0.997679738562 0.309240225773 0.947736882089 -C13H8O +H 0.948888888889 0.0002899925898 0.52537180518 -C13H8O3 +H 0.997911710283 0.281294731284 0.95873392781 -C13H8O4 +H 0.99910296784 0.568855946486 0.967542200246 -C13H8O4 +Na 0.998807495741 0.368084173821 0.958609193541 -C13H8O5 +H 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0.983333333333 0.426462864918 0.966843154996 -C14H23N3O8S +K 0.979256594724 0.136137439615 0.91263735316 -C14H23N3O8S +Na 0.991891891892 0.31527446156 0.937839380508 -C14H30N4O2 +H 0.998360836084 0.395295264783 0.956797063768 -C14H30N4O2 +K 0.998919076833 0.19474741234 0.933339767426 -C14H30N4O2 +Na 0.998815889992 0.0603687204422 0.950784114958 -C15H10N2O +K 0.990909090909 0.111059568212 0.946937807945 -C15H10O2 +H 0.992873176207 0.446881984785 0.952884503221 -C15H10O3 +H 0.9982546706 0.507850751829 0.95354804988 -C15H10O4 +H 0.988151041667 0.108514157427 0.951003654757 -C15H10O5 +Na 0.954166666667 0.11385022757 0.955169670246 -C15H12O5 +H 0.994813732652 0.0638968823557 0.950386870622 -C15H13Cl2N5 +H 0.977708333333 0.111729233854 0.762244803104 -C15H15ClN2S +K 0.997073356138 0.0577088051568 0.817370680073 -C15H15NO2 +K 0.953333333333 0.0362718786367 0.901772185569 -C15H15NO3 +K 0.991557223265 0.237051845061 0.931860328253 -C15H16O6 +K 0.973015873016 0.0779976512079 0.550504565838 -C15H17N5O6S2 +K 0.999033108702 0.30059768139 0.903778353082 -C15H17N5O6S2 +Na 0.998869898197 0.218324510013 0.922240285589 -C15H18N2O3 +K 0.998115299335 0.337669843566 0.931069009522 -C15H19N3O2 +K 0.833333333333 0.137208415169 0.872465266258 -C15H26N5O20P4 +K 0.981111111111 0.138765792223 0.933809974946 -C15H26N5O20P4 +Na 0.972327044025 0.107834186649 0.934985366018 -C16H10O5 +H 0.995614035088 0.0910577820445 0.946392076499 -C16H10O6 +Na 0.991904761905 0.258712920561 0.951054258362 -C16H12O3 +H 0.986574074074 0.280827740631 0.947317011925 -C16H12O4 +H 0.996899224806 0.63681097065 0.950143701292 -C16H13ClN2O +Na 0.999428475374 0.240879123103 0.854174648922 -C16H13ClN2O2 +K 0.925641025641 0.108779955153 0.833820478628 -C16H13ClN2O2 +Na 0.99951775537 0.204295026931 0.869584029328 -C16H15NO2 +K 0.916666666667 0.0242834010201 0.574117326792 -C16H16O3 +K 0.984674329502 0.131178684424 0.927538661983 -C16H16O8 +K 0.997690808217 0.234776836576 0.929273007025 -C16H17NO4 +K 0.95641025641 0.0380375468329 0.511914153646 -C16H18O10 +K 0.996553122466 0.0685704447859 0.92655242785 -C16H18O4 +K 0.997170645447 0.229405265059 0.927803239533 -C16H18O5 +Na 0.967158067158 0.0231702715296 0.946182585365 -C16H18O8 +K 0.999358426005 0.165001818594 0.928247085405 -C16H18O9 +K 0.996330043027 0.0139253589394 0.922881762461 -C16H19ClN2 +K 0.997687655639 0.185110001651 0.83384968969 -C16H19ClN2O +K 0.98984375 0.115988565875 0.830137238745 -C16H19ClN2O +Na 0.973311546841 0.0118750345959 0.850613340916 -C16H20N2O8 +H 0.952380952381 0.637427261985 0.964669546841 -C16H20NO3 +K 0.978516377649 0.0236642865661 0.926542433079 -C16H24O5 +K 0.982608695652 0.420490227616 0.93379076761 -C16H26N2O16P2 +K 0.990865093769 0.261950899985 0.926375902469 -C17H12ClF3N2O +H 0.998593118819 0.243203270757 0.875008348927 -C17H12ClF3N2O +Na 0.999299970211 0.0857769552611 0.851335159746 -C17H12O2 +H 0.949019607843 0.381426437957 0.954046340491 -C17H12O4 +H 0.999205919509 0.730189944748 0.947744917765 -C17H12O5 +H 0.999265510236 0.596121451768 0.946683484597 -C17H12O5 +Na 0.993108298172 0.172643837919 0.943711893121 -C17H13NO3 +Na 0.99896373057 0.829315263635 0.969741332211 -C17H15NO4 +Na 0.999068137129 0.853033630882 0.973972953783 -C17H16O9 +K 0.999294089495 0.40080436037 0.945968195795 -C17H17ClN6O3 +K 0.978431372549 0.0953901477068 0.847980153249 -C17H17NO +K 0.896666666667 0.00464958233824 0.909553774746 -C17H17NO5 +K 0.989301634473 0.0823608544377 0.923338527739 -C17H18O10 +K 0.998364072106 0.508922642389 0.961017662604 -C17H18O9 +K 0.998485845951 0.427445302481 0.950955998284 -C17H20O10 +K 0.992285438766 0.00947214163573 0.91850759878 -C17H21N4O9P +H 0.975 0.711960109387 0.948001707021 -C17H26N4O +Na 0.998990839932 0.0430264870084 0.940922247169 -C17H28O3S +H 0.985984848485 0.0479760284571 0.930729269357 -C18H10O4 +H 0.973958333333 0.172400952858 0.942717954685 -C18H10O6 +H 0.998185333928 0.494943127706 0.95853972306 -C18H10O6 +K 0.998765432099 0.172283445249 0.932161187997 -C18H12O4 +H 0.995454545455 0.0586016921551 0.927910915748 -C18H12O6 +H 0.99827182191 0.121716336753 0.942242392169 -C18H17NO +K 0.927777777778 0.0489482811369 0.559886331368 -C18H17NO6 +K 0.99468051621 0.0511857222248 0.917169761355 -C18H18O10 +K 0.997623485555 0.340275274477 0.938351088908 -C18H21ClN2 +K 0.95 0.172191170614 0.834452570288 -C18H21ClN2O +K 0.947619047619 0.196543890893 0.839933703337 -C18H22O5S +Na 0.939393939394 0.460590629348 0.9714817446 -C18H26ClN3 +H 0.998658581404 0.848622040529 0.973934946539 -C18H26O11 +K 0.994117647059 0.381808727376 0.922634646951 -C18H26O19 +K 0.969221411192 0.132134302626 0.570776553053 -C18H32O +H 0.997350256068 0.0610334851127 0.941330295859 -C18H32O14 +Na 0.998057971014 0.0685724553617 0.932165226738 -C19H12O2 +H 0.998415798611 0.607748624182 0.9400213703 -C19H12O2 +Na 0.984089101034 0.19028875833 0.93800035316 -C19H12O3 +H 0.975 0.779257949168 0.962011542691 -C19H12O4 +H 0.986666666667 0.480363725916 0.958560092931 -C19H12O7 +H 0.997519111496 0.472034742212 0.961334209088 -C19H12O7 +Na 0.997690808217 0.324178259763 0.939500389064 -C19H14O2 +H 0.896296296296 0.24535537708 0.949812329861 -C19H14O3 +H 0.95625 0.000174739567718 0.930621004653 -C19H14O8 +Na 0.994408799267 0.0237489008184 0.933100829649 -C19H14O9 +Na 0.996553122466 0.156789537416 0.946211639808 -C19H16O10 +K 0.958823529412 0.215619402834 0.919393010666 -C19H17ClN2O +Na 0.990136054422 0.175623049833 0.855289717265 -C19H17NO7 +K 0.983595113438 0.153005262 0.809584537605 -C19H19NO2 +K 0.873333333333 0.0433699381963 0.497412743773 -C19H20FN5O5 +K 0.988405797101 0.505439701046 0.931913240978 -C19H20O4 +Na 0.982608695652 0.584889739627 0.9441288376 -C19H21ClO8 +K 0.999561189664 0.140026229616 0.815042792063 -C19H23ClN2 +K 0.959259259259 0.177940900316 0.835689104753 -C19H24N2S +H 0.985119047619 0.309332547039 0.926520665035 -C19H34O +H 0.974291938998 0.101032372199 0.938605276532 -C19H34O3 +H 0.994435307018 0.0523568989989 0.93637376817 -C20H12N2O2 +H 0.997276422764 0.247146880113 0.933556180614 -C20H12O +H 0.946666666667 0.629242028505 0.95226263847 -C20H14O2 +H 0.975757575758 0.750408298632 0.959170444886 -C20H14O3 +H 0.964285714286 0.756016306339 0.962171534342 -C20H14O8 +K 0.996783168145 0.0681798559303 0.911472712555 -C20H14O8 +Na 0.998357126671 0.539689466481 0.960744777249 -C20H16O9 +Na 0.992285438766 0.0144570472466 0.928588888435 -C20H18ClNO4 +K 0.954248366013 0.0784239411968 0.51125933524 -C20H21NO6 +Na 0.998972734255 0.435127503084 0.93735892115 -C20H24O3 +H 0.985825545171 0.188147935215 0.935526934402 -C20H25NO2S2 +H 0.957126823793 0.0225757114726 0.907970575394 -C20H34O6 +K 0.977506775068 0.0532553276752 0.91234239015 -C20H34O7 +Na 0.993333333333 0.290043264259 0.935843945103 -C20H38O2 +H 0.873333333333 0.394753241927 0.942965650084 -C21H14O9 +Na 0.997413372377 0.434622501504 0.948451850752 -C21H16O10 +Na 0.996365914787 0.129285022814 0.930264653477 -C21H22O10 +Na 0.992349726776 0.234282154806 0.924378167421 -C21H28O8 +H 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