| Previous changeset 0:201a5178b0cb (2020-04-11) Next changeset 2:8edfa0f2b1ea (2021-02-17) |
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Commit message:
"planemo upload for repository https://github.com/computational-metabolomics/dimspy-galaxy commit 680116d0cf6a6d7246cba655452dea43269aeba4" |
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modified:
README.rst macros.xml merge_peaklists.xml test-data/batch04_QC17_rep01_262.txt test-data/batch04_QC17_rep01_262_2_263_3_264.txt test-data/batch04_QC17_rep01_262_scan5.txt test-data/batch04_QC17_rep02_263.txt test-data/batch04_QC17_rep02_263_scan5.txt test-data/batch04_QC17_rep03_264.txt test-data/batch04_QC17_rep03_264_scan5.txt test-data/batch04_QC18_rep01_280.txt test-data/batch04_QC18_rep02_281.txt test-data/batch04_QC18_rep03_282.txt test-data/batch04_S01_average.txt test-data/batch04_S01_rep01_247_2_248_3_249.txt test-data/merged_01.h5 test-data/merged_02.h5 test-data/peak_matrix_as.txt test-data/peak_matrix_as_bf.txt test-data/peak_matrix_as_bf_compr.txt test-data/peak_matrix_as_bf_rmbs.txt test-data/peak_matrix_as_bf_sf.txt test-data/peak_matrix_as_bf_sf_compr.txt test-data/peak_matrix_as_bf_sf_mv.txt test-data/peak_matrix_as_bf_sf_mz.txt test-data/peak_matrix_as_bf_sf_mz_compr.txt test-data/peak_matrix_as_bf_sf_within.txt test-data/peak_matrix_as_bf_sf_within_compr.txt test-data/peak_matrix_as_mz.txt test-data/peak_matrix_as_mz_compr.txt test-data/peak_matrix_as_t.txt test-data/peak_matrix_hdf5_to_txt_comprehensive_snr.txt test-data/peak_matrix_hdf5_to_txt_intensity.txt test-data/peak_matrix_hdf5_to_txt_mz.txt test-data/peak_matrix_hdf5_to_txt_snr.txt test-data/pls.h5 test-data/pls_QC18.h5 test-data/pls_rf.h5 test-data/pls_scan5.h5 test-data/pm_as.h5 test-data/pm_as_bf.h5 test-data/pm_as_bf_rmbs.h5 test-data/pm_as_bf_sf.h5 test-data/pm_as_bf_sf_mv.h5 test-data/pm_as_bf_sf_within.h5 test-data/report_pls_01.xt test-data/report_pls_02.xt test-data/report_pls_rf_01.txt test-data/report_pls_rf_02.txt test-data/sample_list_after_bf.txt test-data/sample_list_after_mv_filter.txt test-data/samplelist_1.txt |
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added:
test-data/filelist_multilist_merge.txt test-data/merged_peaklist_001.h5 test-data/merged_peaklist_002.h5 test-data/merged_peaklist_003.h5 |
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removed:
test-data/report_pls_rf_03.txt test-data/samplelist_2.txt |
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| diff -r 201a5178b0cb -r 50ec7a43cb62 README.rst --- a/README.rst Sat Apr 11 16:46:21 2020 -0400 +++ b/README.rst Tue Apr 28 17:21:19 2020 -0400 |
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| @@ -1,6 +1,6 @@ Galaxy tool wrappers for DIMSpy -======================== -|Build Status (Travis)| |Git| |Bioconda| |License| +=============================== +|Build Status (Travis)| |galaxy-eu| |Git| |Bioconda| |License| Galaxy tool wrappers for Python package DIMSpy: data processing of direct-infusion mass spectrometry (DIMS)-based metabolomics and lipidomics data @@ -11,7 +11,7 @@ Version -------- -v1.4.0+Galaxy0 (`DIMSpy v1.4.0 <https://pypi.org/project/dimspy/1.4.0/>`_) +v2.0.0+Galaxy0 (`DIMSpy v2.0.0 <https://pypi.org/project/dimspy/2.0.0/>`_) Galaxy @@ -19,11 +19,19 @@ `Galaxy <https://galaxyproject.org>`_ is an open, web-based platform for data intensive biomedical research. Whether on the free public server or your own instance, you can perform, reproduce, and share complete analyses. -Authors, contributors & Contacts ----------------------------------- - - Ralf J. M. Weber (r.j.weber@bham.ac.uk) - `University of Birmingham (UK) <http://www.birmingham.ac.uk/index.aspx>`_ - - Thomas N. Lawson (tnl495@bham.ac.uk) - `University of Birmingham (UK) <http://www.birmingham.ac.uk/index.aspx>`_ - - Martin R. Jones (m.r.jones.1@bham.ac.uk) - `University of Birmingham (UK) <http://www.birmingham.ac.uk/index.aspx>`_ +Credits +------- + +**Authors and contributors** + - Ralf J. M. Weber (r.j.weber@bham.ac.uk) - `University of Birmingham (UK) <https://www.birmingham.ac.uk/staff/profiles/biosciences/weber-ralf.aspx>`__ + - Thomas N. Lawson (t.n.lawson@bham.ac.uk) - `University of Birmingham (UK) <http://www.birmingham.ac.uk/index.aspx>`__ + - Martin R. Jones (martin.jones@eawag.ch) - `Eawag (Switzerland) <https://www.eawag.ch/en/aboutus/portrait/organisation/staff/profile/martin-jones/show/>`_ + + +**DIMSpy acknowledges support from the following funders:** + - BBSRC, grant number BB/M019985/1 + - European Commission's H2020 programme, grant agreement number 654241 + - Wellcome Trust, grant number 202952/Z/16/Z Bugs @@ -36,8 +44,10 @@ Changes ------- +v2.0.0+galaxy0 + - First release (Python 3-based version `DIMSpy <https://pypi.org/project/dimspy/2.0.0/>`_) + v1.4.0+galaxy0 - - First stable release - Final release (Python 2-based version `DIMSpy <https://pypi.org/project/dimspy/1.4.0/>`_) @@ -59,6 +69,9 @@ .. |Git| image:: https://img.shields.io/badge/repository-GitHub-blue.svg?style=flat&maxAge=3600 :target: https://github.com/computational-metabolomics/dimspy +.. |galaxy-eu| image:: https://img.shields.io/badge/usegalaxy-.eu-brightgreen?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABgAAAASCAYAAABB7B6eAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAACXBIWXMAAAsTAAALEwEAmpwYAAACC2lUWHRYTUw6Y29tLmFkb2JlLnhtcAAAAAAAPHg6eG1wbWV0YSB4bWxuczp4PSJhZG9iZTpuczptZXRhLyIgeDp4bXB0az0iWE1QIENvcmUgNS40LjAiPgogICA8cmRmOlJERiB4bWxuczpyZGY9Imh0dHA6Ly93d3cudzMub3JnLzE5OTkvMDIvMjItcmRmLXN5bnRheC1ucyMiPgogICAgICA8cmRmOkRlc2NyaXB0aW9uIHJkZjphYm91dD0iIgogICAgICAgICAgICB4bWxuczp0aWZmPSJodHRwOi8vbnMuYWRvYmUuY29tL3RpZmYvMS4wLyI+CiAgICAgICAgIDx0aWZmOlJlc29sdXRpb25Vbml0PjI8L3RpZmY6UmVzb2x1dGlvblVuaXQ+CiAgICAgICAgIDx0aWZmOkNvbXByZXNzaW9uPjE8L3RpZmY6Q29tcHJlc3Npb24+CiAgICAgICAgIDx0aWZmOk9yaWVudGF0aW9uPjE8L3RpZmY6T3JpZW50YXRpb24+CiAgICAgICAgIDx0aWZmOlBob3RvbWV0cmljSW50ZXJwcmV0YXRpb24+MjwvdGlmZjpQaG90b21ldHJpY0ludGVycHJldGF0aW9uPgogICAgICA8L3JkZjpEZXNjcmlwdGlvbj4KICAgPC9yZGY6UkRGPgo8L3g6eG1wbWV0YT4KD0UqkwAAAn9JREFUOBGlVEuLE0EQruqZiftwDz4QYT1IYM8eFkHFw/4HYX+GB3/B4l/YP+CP8OBNTwpCwFMQXAQPKtnsg5nJZpKdni6/6kzHvAYDFtRUT71f3UwAEbkLch9ogQxcBwRKMfAnM1/CBwgrbxkgPAYqlBOy1jfovlaPsEiWPROZmqmZKKzOYCJb/AbdYLso9/9B6GppBRqCrjSYYaquZq20EUKAzVpjo1FzWRDVrNay6C/HDxT92wXrAVCH3ASqq5VqEtv1WZ13Mdwf8LFyyKECNbgHHAObWhScf4Wnj9CbQpPzWYU3UFoX3qkhlG8AY2BTQt5/EA7qaEPQsgGLWied0A8VKrHAsCC1eJ6EFoUd1v6GoPOaRAtDPViUr/wPzkIFV9AaAZGtYB568VyJfijV+ZBzlVZJ3W7XHB2RESGe4opXIGzRTdjcAupOK09RA6kzr1NTrTj7V1ugM4VgPGWEw+e39CxO6JUw5XhhKihmaDacU2GiR0Ohcc4cZ+Kq3AjlEnEeRSazLs6/9b/kh4eTC+hngE3QQD7Yyclxsrf3cpxsPXn+cFdenF9aqlBXMXaDiEyfyfawBz2RqC/O9WF1ysacOpytlUSoqNrtfbS642+4D4CS9V3xb4u8P/ACI4O810efRu6KsC0QnjHJGaq4IOGUjWTo/YDZDB3xSIxcGyNlWcTucb4T3in/3IaueNrZyX0lGOrWndstOr+w21UlVFokILjJLFhPukbVY8OmwNQ3nZgNJNmKDccusSb4UIe+gtkI+9/bSLJDjqn763f5CQ5TLApmICkqwR0QnUPKZFIUnoozWcQuRbC0Km02knj0tPYx63furGs3x/iPnz83zJDVNtdP3QAAAABJRU5ErkJggg== + :target: http://usegalaxy.eu + .. |Bioconda| image:: https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat&maxAge=3600 :target: http://bioconda.github.io/recipes/dimspy/README.html |
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| diff -r 201a5178b0cb -r 50ec7a43cb62 macros.xml --- a/macros.xml Sat Apr 11 16:46:21 2020 -0400 +++ b/macros.xml Tue Apr 28 17:21:19 2020 -0400 |
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| @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">1.4.0</token> + <token name="@TOOL_VERSION@">2.0.0</token> <token name="@GALAXY_TOOL_VERSION@">0</token> <xml name="requirements"> @@ -7,6 +7,7 @@ <requirement type="package" version="@TOOL_VERSION@">dimspy</requirement> </requirements> </xml> + <token name="@HDF5_PM_TO_TXT@"> dimspy hdf5-pm-to-txt |
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| diff -r 201a5178b0cb -r 50ec7a43cb62 merge_peaklists.xml --- a/merge_peaklists.xml Sat Apr 11 16:46:21 2020 -0400 +++ b/merge_peaklists.xml Tue Apr 28 17:21:19 2020 -0400 |
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| b'@@ -10,52 +10,60 @@\n #for $fn in $hdf5_files_in\n --input \'$fn\'\n #end for\n- #if $multilist.flag == \'true\'\n+\n+ #if $multilist\n --output .\n- --filelist $multilist.filelist\'\n #else\n --output \'$hdf5_file_out\'\n- #if $filelist\n- --filelist \'$multilist.filelist\'\n- #end if\n+ #end if\n+\n+ #if $filelist\n+ --filelist \'$filelist\'\n #end if\n ]]>\n </command>\n <inputs>\n- <param name="hdf5_files_in" argument="--input" type="data" format="h5" multiple="true" min="2" label="Peaklist to merge" help="Select a minimum of two hdf5 files" />\n- <conditional name="multilist">\n- <param name="flag" type="boolean" checked="false" truevalue="true" falsevalue="false" label="Create multiple merged peaklists?" help="Based on a \'multilist\' column in the filelist text file, divide the peaklists into different lists\n- e.g. [pl1, pl2, pl3, pl4] can be converted to 2 new lists:\n+ <param name="hdf5_files_in" type="data" multiple="true" format="h5" min="2" label="Peaklist to merge" help="Select a minimum of two hdf5 files" argument="--input" />\n+ <param name="multilist" type="boolean" checked="false" label="Create multiple merged peaklists?"\n+ help="Based on a \'multilist\' column in the filelist text file, divide the peaklists into different lists\n+ e.g. [pl1 pl2], [pl3, pl4] can be converted to 2 new lists:\n [pl1, pl3] [pl2, pl4]"/>\n- <when value="true">\n- <param name="filelist" argument="--filelist" type="data" format="tsv,tabular" label="Filelist" />\n- </when>\n- <when value="false">\n- <param name="filelist" argument="--filelist" type="data" format="tsv,tabular" optional="true" label="Filelist" />\n- </when>\n- </conditional>\n+ <param type="data" format="tsv,tabular" optional="true" label="Filelist"\n+ help="A table containing metadata for each experimental sample. See help section below for more details." argument="--filelist" />\n </inputs>\n <outputs>\n <collection name="multiple_merged" type="list" label="${tool.name} on ${on_string}: Peaklists (HDF5)">\n- <filter>multilist["flag"] is True</filter>\n+ <filter>multilist</filter>\n <discover_datasets pattern="(?P<designation>.+)\\.hdf5" format="h5" directory="." visible="false" />\n </collection>\n <data name="hdf5_file_out" format="h5" label="${tool.name} on ${on_string}: Peaklists (HDF5 file)">\n- <filter>multilist["flag"] is False</filter>\n+ <filter>multilist is False</filter>\n </data>\n </outputs>\n <tests>\n <test>\n+ <!-- Merge (no filelist) -->\n <param name="hdf5_files_in" value="pls.h5,pls_QC18.h5" ftype="h5" />\n <output name="hdf5_file_out" value="merged_01.h5" ftype="h5" compare="sim_size" />\n </test>\n <test>\n+ <!-- Merge (with filelist) -->\n <param name="hdf5_files_in" value="pls.h5,pls_QC18.h5" ftype="h5" />\n- <conditional name="multilist">\n- <param name="filelist" value="filelist_merge.txt" ftype="tsv"/>\n- </conditional>\n+ <param name="filelist" value="filelist_merge.txt" ftype="tsv"/>\n <output name="hdf5_file_out" value="merged_02.h5" ftype="h5" compare="sim_size" />\n </test>\n+ <test>\n+ <!-- Merge (multilist) -->\n+ <param name="hdf5_files_in" value="pls.h5,pls_QC18.h5" ftype="h5" />\n+ <param name="filelist" value="filelist_multilist_merge.txt" ftype="tsv"/>\n+ <param name="multilist" value="true"/>\n+ '..b'------------+-----------+-------+----------------+-----------+-------+\n-| sample_rep2.raw | sample | 2 | 1 | 2 | 1 | [...] |\n-+-----------------+------------+-----------+-------+----------------+-----------+-------+\n-| sample_rep3.raw | sample | 3 | 1 | 3 | 2 | [...] |\n-+-----------------+------------+-----------+-------+----------------+-----------+-------+\n-| sample_rep4.raw | sample | 4 | 1 | 4 | 2 | [...] |\n-+-----------------+------------+-----------+-------+----------------+-----------+-------+\n-| blank_rep1.raw | blank | 1 | 1 | 5 | 1 | [...] |\n-+-----------------+------------+-----------+-------+----------------+-----------+-------+\n-| blank_rep2.raw | blank | 2 | 1 | 6 | 1 | [...] |\n-+-----------------+------------+-----------+-------+----------------+-----------+-------+\n-| blank_rep3.raw | blank | 3 | 1 | 7 | 2 | [...] |\n-+-----------------+------------+-----------+-------+----------------+-----------+-------+\n-| blank_rep4.raw | blank | 4 | 1 | 8 | 2 | [...] |\n-+-----------------+------------+-----------+-------+----------------+-----------+-------+\n-| ... | ... | ... | ... | ... | ... | [...] |\n-+-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ **Mock example of a filelist** - the optional multilist column determines which peaklists are exported together in .hdf5 format. \n+ \n+ |\n+ \n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | filename | classLabel | replicate | batch | injectionOrder | multilist | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | sample_rep1.raw | sample | 1 | 1 | 1 | 1 | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | sample_rep2.raw | sample | 2 | 1 | 2 | 1 | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | sample_rep3.raw | sample | 3 | 1 | 3 | 2 | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | sample_rep4.raw | sample | 4 | 1 | 4 | 2 | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | blank_rep1.raw | blank | 1 | 1 | 5 | 1 | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | blank_rep2.raw | blank | 2 | 1 | 6 | 1 | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | blank_rep3.raw | blank | 3 | 1 | 7 | 2 | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | blank_rep4.raw | blank | 4 | 1 | 8 | 2 | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n+ | ... | ... | ... | ... | ... | ... | [...] |\n+ +-----------------+------------+-----------+-------+----------------+-----------+-------+\n \n | \n \n@@ -130,12 +146,16 @@\n Output file(s)\n --------------\n \n+|\n+\n One or more .hdf5 file(s), each containing one or more peaklists.\n \n+|\n+\n -----------------------------------\n \n @github_developers_contributors@\n-@license@\n+ \n </help>\n <expand macro="citations" />\n-</tool>\n+</tool>\n\\ No newline at end of file\n' |
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| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC17_rep01_262.txt --- a/test-data/batch04_QC17_rep01_262.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC17_rep01_262.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,499 +1,499 @@\n 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC17_rep01_262_2_263_3_264.txt --- a/test-data/batch04_QC17_rep01_262_2_263_3_264.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC17_rep01_262_2_263_3_264.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,436 +1,436 @@\n mz\tintensity\tsnr\tpresent\tfraction\trsd\toccurrence\tpurity\tpresent_flag\tflags\n-98.9955011572\t84070.4861979\t32.5719724663\t3\t1.0\t1.87384937773\t3.0\t1.0\t1\t1\n-101.772204612\t29348.18125\t11.0363579242\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-101.775137765\t32479.0789063\t12.137428113\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-101.779872302\t40495.5066406\t15.0839046164\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-101.780514162\t31097.784375\t12.9298184227\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-101.780918614\t39182.8179688\t16.3508209469\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-101.781524007\t40012.0361328\t15.7096977432\t2\t0.666666666667\t2.05975057731\t2.0\t1.0\t1\t1\n-101.781813314\t42852.5403646\t16.0113159229\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-101.782467224\t37896.9567057\t14.3413984371\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-101.784935333\t29937.0722656\t11.2726505855\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-103.038949273\t29449.3961589\t10.9569475585\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-104.106975455\t32634.3841363\t12.6735172174\t3\t1.0\t4.64409128409\t3.0\t1.0\t1\t1\n-112.052301296\t142847.610156\t55.1549994333\t3\t1.0\t10.7368564926\t3.0\t1.0\t1\t1\n-114.066180502\t60988.8873698\t23.5902277213\t3\t1.0\t8.08928449688\t3.0\t1.0\t1\t1\n-115.036557299\t32439.7931785\t12.5735875627\t3\t1.0\t8.99032181302\t3.0\t1.0\t1\t1\n-116.070599012\t29389.4007161\t10.9326279389\t2\t0.666666666667\t2.80608118742\t2.0\t1.0\t1\t1\n-118.085687934\t28924.7222656\t10.8551646426\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-118.086252982\t306928.140625\t118.259992552\t3\t1.0\t14.6655907518\t3.0\t1.0\t1\t1\n-123.013844104\t36864.595638\t14.3534456993\t3\t1.0\t13.3343954696\t3.0\t1.0\t1\t1\n-123.055288913\t30316.1971499\t11.7154338627\t3\t1.0\t12.2037568683\t3.0\t1.0\t1\t1\n-128.010844488\t42811.5641927\t16.5659710001\t3\t1.0\t10.8242786645\t3.0\t1.0\t1\t1\n-128.994863945\t49864.1898438\t19.3910609118\t3\t1.0\t7.82690439171\t3.0\t1.0\t1\t1\n-130.049876848\t112985.422135\t43.6905869812\t3\t1.0\t7.74275430964\t3.0\t1.0\t1\t1\n-131.009832759\t33371.2676866\t12.9228752459\t3\t1.0\t2.91756216106\t3.0\t1.0\t1\t1\n-131.010516364\t128772.124479\t49.9544844197\t3\t1.0\t6.38706022777\t3.0\t1.0\t1\t1\n-131.018942282\t44018.2648438\t17.018537472\t3\t1.0\t10.2623368647\t3.0\t1.0\t1\t1\n-132.074579642\t27739.8258789\t10.8787418419\t2\t0.666666666667\t6.8000512695\t2.0\t1.0\t1\t1\n-132.075002532\t62363.3053385\t24.1419717358\t3\t1.0\t5.12307465238\t3.0\t1.0\t1\t1\n-132.075557576\t325311.560417\t125.783713476\t3\t1.0\t6.68456430469\t3.0\t1.0\t1\t1\n-132.076094335\t1535665.93333\t593.871970439\t3\t1.0\t6.67623959333\t3.0\t1.0\t1\t1\n-132.076676827\t15548107.2333\t6010.39372591\t3\t1.0\t7.34159254963\t3.0\t1.0\t1\t1\n-132.077211554\t1750115.125\t676.667227362\t3\t1.0\t6.85353242785\t3.0\t1.0\t1\t1\n-132.078018439\t39382.7370877\t15.2668269025\t3\t1.0\t6.77027428678\t3.0\t1.0\t1\t1\n-132.100767039\t26494.3220486\t11.0345091009\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-132.101242393\t83486.1335937\t32.5136486883\t3\t1.0\t14.5465807819\t3.0\t1.0\t1\t1\n-132.101924406\t288180.432292\t112.146596205\t3\t1.0\t9.99898197085\t3.0\t1.0\t1\t1\n-132.102463955\t26707.4921875\t11.2021336646\t1\t0.333333333333\tnan\t1.0\t1.0\t0\t0\n-133.034595824\t44483.7286133\t17.5746506888\t2\t0.666666666667\t6.67581556535\t2.0\t1.0\t1\t1\n-133.073117049\t29307.8091724\t11.3145139942\t3\t1.0\t6.95736003176\t3.0\t1.0\t1\t1\n-133.073804591\t105822.946875\t40.9071755672\t3\t1.0\t6.85800384065\t3.0\t1.0\t1\t1\n-133.078935168\t34162.8904948\t13.2031550682\t3\t1.0\t8.30505371581\t3.0\t1.0\t1\t1\n-133.079451196\t116901.78776\t45.2277673121\t3\t1.0\t7.5137761407\t3.0\t1.0\t1\t1\n-133.080125021\t439740.420833\t170.179025989\t3\t1.0\t6.32265952041\t3.0\t1.0\t1\t1\n-133.080636658\t37687.7088867\t14.1855765574\t2\t0.666666666667\t5.41142896001\t2.0\t1.0\t1\t1\n-133.105278546\t28100.9948381\t11.0242762001\t2\t0.666666666667\t2.4662802485\t2.0\t1.0\t1\t1\n-134.081009691\t47718.0498698\t18.5025573736\t3\t1.0\t1.58120813764\t3.0\t1.0\t1\t1\n-134.996492853\t31806.4353515\t12.5140207328\t2\t0.666666666667\t2.78475775172\t2.0\t1.0\t1\t1\n-135.002874823\t79430.0821614\t30.8909201674\t3\t1.0\t8.17862500018\t3.0\t1.0\t1\t1\n-136.04691347\t30379.2901042\t11.7605353075\t3\t1.0\t7.19846744693\t3.0\t1.0\t1\t1\n-136.047435694\t75556.7983073\t29.2288822853\t3\t1.0\t6.69203233731\t3.0\t1.0\t1\t1\n-136.048141627\t511817.746875\t198.16610213\t3\t1.0\t3.85770768741\t3.0\t1.0\t1\t1\n-13'..b'532.3959501035198\t9937.315247550845\t11.26108683382718\t3\t1.0\t8.465004172889975\t3.0\t1.0\t1\t1\n+532.439683082142\t20588.252948467547\t23.118889421798173\t3\t1.0\t14.163453968687312\t3.0\t1.0\t1\t1\n+533.2498204064339\t12657.914428710938\t14.473907460383149\t2\t0.6666666666666666\t7.523171019535971\t2.0\t1.0\t1\t1\n+537.3786277906106\t15462.526673928287\t17.337022255138553\t3\t1.0\t20.28808270762945\t3.0\t1.0\t1\t1\n+537.3942536547999\t502277.44664797006\t563.852413718647\t3\t1.0\t15.982765023785864\t3.0\t1.0\t1\t1\n+538.3981988571422\t139874.2047943376\t156.92294669196312\t3\t1.0\t17.086268675743284\t3.0\t1.0\t1\t1\n+539.3909534190424\t16452.93202039931\t18.434820392702047\t3\t1.0\t18.722013837995284\t3.0\t1.0\t1\t1\n+539.4018539848039\t18493.273792234242\t20.711034331213998\t3\t1.0\t21.780738521403382\t3.0\t1.0\t1\t1\n+541.3617195139074\t11598.881765370046\t13.048859147027086\t3\t1.0\t17.12819326934883\t3.0\t1.0\t1\t1\n+542.2154510479094\t13834.880533854166\t15.654705760386861\t3\t1.0\t12.02301409935433\t3.0\t1.0\t1\t1\n+543.1783071582284\t21210.659830729168\t25.48756859714719\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+545.4073963594147\t17021.046608664772\t20.39003342110557\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+545.4234659876196\t277325.36019714875\t329.8209437923821\t3\t1.0\t136.87475999784547\t3.0\t1.0\t1\t1\n+545.4309072004241\t22068.19140625\t27.334430483480734\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+546.4269884655832\t84140.9923732138\t99.93863476058662\t3\t1.0\t134.30048699374018\t3.0\t1.0\t1\t1\n+547.4193380499917\t22019.793782552082\t26.478285288593025\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+547.4305495969085\t29912.440104166668\t36.03165965392962\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+548.2758213528182\t10111.550564236111\t11.058426692481115\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+548.2855865508978\t107081.16913728633\t121.38962462905863\t3\t1.0\t29.49188705376269\t3.0\t1.0\t1\t1\n+549.2892069563844\t33582.50450721154\t38.02127770104127\t3\t1.0\t28.073870410611562\t3.0\t1.0\t1\t1\n+553.3487676405929\t36478.29483006143\t41.791725686618406\t2\t0.6666666666666666\t24.036683974803104\t2.0\t1.0\t1\t1\n+553.3500591321579\t60433.45625\t64.74539615101818\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+553.3675347612269\t2522421.076388889\t2824.652263720525\t3\t1.0\t24.816711036670654\t3.0\t1.0\t1\t1\n+553.3761972414485\t76449.27882946047\t85.1884699938419\t3\t1.0\t29.1768506970839\t3.0\t1.0\t1\t1\n+553.3861078226041\t12338.506547976762\t13.482794861660519\t2\t0.6666666666666666\t10.609884953027949\t2.0\t1.0\t1\t1\n+553.3885699827546\t83064.09700520833\t99.84897410506285\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+553.3908056879293\t12165.869194878473\t13.306975170219285\t2\t0.6666666666666666\t10.031252364307344\t2.0\t1.0\t1\t1\n+554.3550752640563\t17386.70183752337\t19.439610469587155\t3\t1.0\t27.78363043428902\t3.0\t1.0\t1\t1\n+554.3714680705419\t791505.2759081196\t884.7102996182779\t3\t1.0\t29.26238627022746\t3.0\t1.0\t1\t1\n+554.3805782793623\t29904.51904296875\t32.29724934243637\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+554.3929209775779\t24953.743815104168\t30.01373173833359\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+555.3552234558754\t11372.185791015625\t12.407371395659757\t2\t0.6666666666666666\t17.1472017544188\t2.0\t1.0\t1\t1\n+555.3665208348391\t185876.54710870725\t207.73339056150982\t3\t1.0\t29.736500344196827\t3.0\t1.0\t1\t1\n+555.3743144526053\t97417.90340377938\t109.00121920548766\t3\t1.0\t27.616116726833855\t3.0\t1.0\t1\t1\n+556.3701186529391\t47654.31598474226\t53.24978023564191\t3\t1.0\t26.411073015790613\t3.0\t1.0\t1\t1\n+557.0949691276365\t16926.40690312834\t19.035632043933415\t3\t1.0\t7.644173887082531\t3.0\t1.0\t1\t1\n+559.1511780037258\t13243.310822315705\t14.866557870963199\t3\t1.0\t19.3833667242283\t3.0\t1.0\t1\t1\n+563.5514538501677\t11125.419185754025\t12.193769102006137\t2\t0.6666666666666666\t2.2154928935805525\t2.0\t1.0\t1\t1\n+569.3454340672162\t9199.019087357954\t11.125399124784009\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n+569.363794087557\t131825.83461872328\t154.7408318971431\t3\t1.0\t109.44577352325955\t3.0\t1.0\t1\t1\n+570.367451000062\t36637.18712648571\t42.938331617576985\t3\t1.0\t105.02294717390993\t3.0\t1.0\t1\t1\n+571.3618562084405\t17611.619059244793\t21.130439694529517\t1\t0.3333333333333333\tnan\t1.0\t1.0\t0\t0\n\\ No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC17_rep01_262_scan5.txt --- a/test-data/batch04_QC17_rep01_262_scan5.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC17_rep01_262_scan5.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| @@ -1,16 +1,16 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag flags -118.086253583 259112.28125 108.590310357 1 1.0 nan 1.0 1.0 1 1 1 -132.075569347 292439.75 122.557383463 1 1.0 nan 1.0 1.0 1 1 1 -132.07609471 1416429.125 593.605511635 1 1.0 nan 1.0 1.0 1 1 1 -132.076675568 13824452.0 5793.63326953 1 1.0 nan 1.0 1.0 1 1 1 -132.077210117 1575695.125 660.351650744 1 1.0 nan 1.0 1.0 1 1 1 -132.10191987 313542.46875 131.401235894 1 1.0 nan 1.0 1.0 1 1 1 -133.080118521 416953.09375 174.739173443 1 1.0 nan 1.0 1.0 1 1 1 -136.04814365 456499.09375 191.312345477 1 1.0 nan 1.0 1.0 1 1 1 -140.068182551 1010273.5625 423.391431575 1 1.0 nan 1.0 1.0 1 1 1 -146.117590681 349931.4375 146.651340563 1 1.0 nan 1.0 1.0 1 1 1 -147.075656347 265543.125 111.285386466 1 1.0 nan 1.0 1.0 1 1 1 -147.076406922 1787055.75 748.929914018 1 1.0 nan 1.0 1.0 1 1 1 -148.003903094 628156.9375 263.251731901 1 1.0 nan 1.0 1.0 1 1 1 -148.060455078 628223.0 263.279417765 1 1.0 nan 1.0 1.0 1 1 1 -156.042176052 358481.28125 150.23445975 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file +118.08625358315543 259112.28125 108.59031035686559 1 1.0 nan 1.0 1.0 1 1 1 +132.07556934683342 292439.75 122.55738346321314 1 1.0 nan 1.0 1.0 1 1 1 +132.0760947095863 1416429.125 593.6055116347502 1 1.0 nan 1.0 1.0 1 1 1 +132.07667556766077 13824452.0 5793.6332695291385 1 1.0 nan 1.0 1.0 1 1 1 +132.07721011678618 1575695.125 660.3516507442663 1 1.0 nan 1.0 1.0 1 1 1 +132.10191987007823 313542.46875 131.40123589421844 1 1.0 nan 1.0 1.0 1 1 1 +133.08011852067256 416953.09375 174.7391734430487 1 1.0 nan 1.0 1.0 1 1 1 +136.04814364993567 456499.09375 191.31234547741212 1 1.0 nan 1.0 1.0 1 1 1 +140.06818255116025 1010273.5625 423.3914315754234 1 1.0 nan 1.0 1.0 1 1 1 +146.11759068119005 349931.4375 146.65134056338408 1 1.0 nan 1.0 1.0 1 1 1 +147.0756563467944 265543.125 111.28538646557091 1 1.0 nan 1.0 1.0 1 1 1 +147.07640692191154 1787055.75 748.9299140178103 1 1.0 nan 1.0 1.0 1 1 1 +148.0039030938299 628156.9375 263.25173190123814 1 1.0 nan 1.0 1.0 1 1 1 +148.06045507805527 628223.0 263.2794177652325 1 1.0 nan 1.0 1.0 1 1 1 +156.04217605179727 358481.28125 150.23445974953887 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC17_rep02_263.txt --- a/test-data/batch04_QC17_rep02_263.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC17_rep02_263.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,511 +1,511 @@\n mz\tintensity\tsnr\tpresent\tfraction\trsd\toccurrence\tpurity\tsnr_flag\tfraction_flag\tflags\n-98.9955019004\t84451.2265625\t31.7440778089\t10\t1.0\t7.77367705111\t10.0\t1.0\t1\t1\t1\n-101.761245271\t32550.375\t11.7929465044\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.762109411\t35030.5703125\t12.6915171243\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.76262088\t35174.5234375\t13.418830959\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.763132954\t26464.4316406\t10.0959927785\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.763354418\t28354.5146484\t10.7086199539\t2\t0.2\t4.57943273784\t2.0\t1.0\t1\t0\t0\n-101.764453602\t30835.7578125\t11.6280785711\t2\t0.2\t13.9128862206\t2.0\t1.0\t1\t0\t0\n-101.7651537\t27039.2695312\t10.1936221136\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.771710654\t31634.0732422\t11.6823623565\t2\t0.2\t19.4181918985\t2.0\t1.0\t1\t0\t0\n-101.772204612\t29348.18125\t11.0363579242\t5\t0.5\t8.49275304413\t5.0\t1.0\t1\t1\t1\n-101.772782957\t29805.6152344\t11.2285206144\t2\t0.2\t3.11583437987\t2.0\t1.0\t1\t0\t0\n-101.773211058\t32438.3046875\t11.7756102024\t2\t0.2\t18.9035505882\t2.0\t1.0\t1\t0\t0\n-101.774160788\t33584.6757812\t12.6305511407\t4\t0.4\t28.6332913038\t4.0\t1.0\t1\t0\t0\n-101.774601733\t31854.6848958\t11.9396540804\t3\t0.3\t11.3977479521\t3.0\t1.0\t1\t0\t0\n-101.774886361\t27928.8457031\t10.5289863263\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.77534776\t28452.9785156\t10.7701086914\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.775569642\t44103.8515625\t16.3666890296\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.776203278\t29334.0644531\t11.2642139913\t2\t0.2\t4.51023573503\t2.0\t1.0\t1\t0\t0\n-101.776462277\t28595.7910156\t10.8241665169\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.776797216\t27960.3776042\t10.591041447\t3\t0.3\t3.49564290589\t3.0\t1.0\t1\t0\t0\n-101.777401466\t27360.0703125\t10.3145618429\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.777789955\t33314.375\t12.6454242076\t2\t0.2\t9.04850068751\t2.0\t1.0\t1\t0\t0\n-101.778108289\t31527.1692708\t11.700624089\t3\t0.3\t10.4051336347\t3.0\t1.0\t1\t0\t0\n-101.778498576\t31337.5234375\t11.7630284794\t2\t0.2\t9.7160562875\t3.0\t0.5\t1\t0\t0\n-101.778821835\t28602.9160156\t10.6143798145\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.779113798\t27481.7773438\t10.4841029412\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.779616687\t31644.8125\t11.9672764207\t2\t0.2\t9.08421199185\t2.0\t1.0\t1\t0\t0\n-101.78012274\t31657.746582\t11.6955277262\t4\t0.4\t12.3275680339\t4.0\t1.0\t1\t0\t0\n-101.78036894\t35063.9345703\t13.3989264485\t2\t0.2\t14.9162035085\t2.0\t1.0\t1\t0\t0\n-101.780603216\t39432.7519531\t14.4487910205\t2\t0.2\t18.0989507839\t2.0\t1.0\t1\t0\t0\n-101.780950357\t30655.5917969\t11.7665710618\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.781223124\t32459.6645508\t12.2859713321\t4\t0.4\t13.7445471032\t4.0\t1.0\t1\t0\t0\n-101.78145739\t39429.2753906\t14.6538488163\t5\t0.5\t18.9477858001\t5.0\t1.0\t1\t1\t1\n-101.781813314\t42852.5403646\t16.0113159229\t6\t0.6\t22.2676926764\t6.0\t1.0\t1\t1\t1\n-101.782168131\t39139.2646484\t14.8314227801\t4\t0.4\t21.7636584822\t4.0\t1.0\t1\t0\t0\n-101.782467224\t37896.9567057\t14.3413984371\t6\t0.6\t19.7000657986\t6.0\t1.0\t1\t1\t1\n-101.782725561\t42090.5410156\t15.562375607\t2\t0.2\t29.1779842887\t2.0\t1.0\t1\t0\t0\n-101.782955956\t32858.3325195\t12.3017226935\t4\t0.4\t19.8198479159\t4.0\t1.0\t1\t0\t0\n-101.783291974\t31514.2480469\t12.0264628523\t2\t0.2\t0.567130026237\t2.0\t1.0\t1\t0\t0\n-101.783843492\t40019.9663086\t15.2751560113\t4\t0.4\t39.5606314199\t4.0\t1.0\t1\t0\t0\n-101.784269638\t32181.0286458\t12.020740205\t3\t0.3\t14.1201888078\t3.0\t1.0\t1\t0\t0\n-101.78457014\t33495.125\t12.627436052\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.784935333\t29937.0722656\t11.2726505855\t5\t0.5\t15.8922733176\t5.0\t1.0\t1\t1\t1\n-101.785253204\t29677.3105469\t11.013081528\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.785870948\t29142.7080078\t11.1560273863\t2\t0.2\t5.04318288896\t2.0\t1.0\t1\t0\t0\n-101.786439724\t31269.7294922\t11.6942397129\t2\t0.2\t3.07955196643\t2.0\t1.0\t1\t0\t0\n-101.787378671\t27573.0634766\t10.5227174727\t2\t0.2\t0.248128846262\t2.0\t1.0\t1\t0\t0\n-101.788201622\t27024.7001953\t10.2294724011\t1\t0.1\tnan\t2.0\t0.0\t1\t0\t0\n-101.78857405\t26586.7402344\t10.2700249585\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.790917832\t28723.8779297\t10.8832981272\t2\t0.2\t2.31937603418\t2.0\t1.0\t1\t0\t0\n-101.7919515\t30445.0292969\t11.5241458626\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-103.038944067\t35208.5872396\t13.2431316327\t3\t0.3\t10.2019852039\t3.0\t1.0\t1\t0\t0\n-104.106977796\t31143.5230035\t11.7164106858\t9\t0.9\t12.3991598947\t9.0\t1.0\t1\t1\t1\n-112.052301717\t153719.281'..b'1538464\t5.758867969875651\t5.0\t1.0\t1\t0\t0\n+538.3889461761389\t10502.90380859375\t11.518248867791444\t4\t0.3076923076923077\t10.436337444417559\t4.0\t1.0\t1\t0\t0\n+538.3965357134891\t16600.998046875\t21.295220274052184\t1\t0.07692307692307693\tnan\t1.0\t1.0\t1\t0\t0\n+538.3983783254599\t160565.6484375\t173.4196752645063\t12\t0.9230769230769231\t5.64305060624259\t12.0\t1.0\t1\t1\t1\n+539.3911618708358\t19228.400065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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC17_rep02_263_scan5.txt --- a/test-data/batch04_QC17_rep02_263_scan5.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC17_rep02_263_scan5.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| @@ -1,16 +1,16 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag flags -118.086250677 337163.65625 122.712121131 1 1.0 nan 1.0 1.0 1 1 1 -132.075550122 332844.34375 121.140089304 1 1.0 nan 1.0 1.0 1 1 1 -132.076099853 1704481.875 620.353298566 1 1.0 nan 1.0 1.0 1 1 1 -132.076679466 16160045.0 5881.51588337 1 1.0 nan 1.0 1.0 1 1 1 -132.077214638 1822359.625 663.255398091 1 1.0 nan 1.0 1.0 1 1 1 -132.101933824 282666.40625 102.877619342 1 1.0 nan 1.0 1.0 1 1 1 -133.080131913 404403.65625 147.184400014 1 1.0 nan 1.0 1.0 1 1 1 -136.048154103 493627.65625 179.657847531 1 1.0 nan 1.0 1.0 1 1 1 -140.068179697 1347873.625 490.564236313 1 1.0 nan 1.0 1.0 1 1 1 -146.117584879 372159.3125 135.448936411 1 1.0 nan 1.0 1.0 1 1 1 -147.075632546 385539.5625 140.318734292 1 1.0 nan 1.0 1.0 1 1 1 -147.076382858 2844217.0 1035.16465834 1 1.0 nan 1.0 1.0 1 1 1 -148.003894141 682524.0 248.407460918 1 1.0 nan 1.0 1.0 1 1 1 -148.060455449 776103.0625 282.465951625 1 1.0 nan 1.0 1.0 1 1 1 -156.042166366 644582.6875 234.598561741 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file +118.08625067696138 337163.65625 122.71212113134303 1 1.0 nan 1.0 1.0 1 1 1 +132.07555012249767 332844.34375 121.14008930383456 1 1.0 nan 1.0 1.0 1 1 1 +132.07609985276392 1704481.875 620.3532985657575 1 1.0 nan 1.0 1.0 1 1 1 +132.07667946555688 16160045.0 5881.515883365481 1 1.0 nan 1.0 1.0 1 1 1 +132.07721463819422 1822359.625 663.2553980908755 1 1.0 nan 1.0 1.0 1 1 1 +132.1019338237196 282666.40625 102.87761934160547 1 1.0 nan 1.0 1.0 1 1 1 +133.08013191302553 404403.65625 147.18440001407478 1 1.0 nan 1.0 1.0 1 1 1 +136.0481541025354 493627.65625 179.65784753092277 1 1.0 nan 1.0 1.0 1 1 1 +140.068179697104 1347873.625 490.5642363128883 1 1.0 nan 1.0 1.0 1 1 1 +146.1175848792974 372159.3125 135.44893641144736 1 1.0 nan 1.0 1.0 1 1 1 +147.0756325460884 385539.5625 140.31873429248054 1 1.0 nan 1.0 1.0 1 1 1 +147.07638285818732 2844217.0 1035.1646583433474 1 1.0 nan 1.0 1.0 1 1 1 +148.00389414102017 682524.0 248.40746091846538 1 1.0 nan 1.0 1.0 1 1 1 +148.0604554487374 776103.0625 282.4659516246609 1 1.0 nan 1.0 1.0 1 1 1 +156.0421663663729 644582.6875 234.5985617412364 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC17_rep03_264.txt --- a/test-data/batch04_QC17_rep03_264.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC17_rep03_264.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,521 +1,521 @@\n mz\tintensity\tsnr\tpresent\tfraction\trsd\toccurrence\tpurity\tsnr_flag\tfraction_flag\tflags\n-98.9954997246\t85420.5765625\t31.7500402338\t10\t1.0\t7.05084168152\t10.0\t1.0\t1\t1\t1\n-101.75139692\t28253.2851562\t10.127417772\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.756447902\t26853.5292969\t10.2665688721\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.756740955\t31525.3886719\t12.052701544\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.758085047\t28712.5615234\t10.6823629006\t2\t0.2\t4.91839023478\t2.0\t1.0\t1\t0\t0\n-101.760442484\t29141.4121094\t10.9411002292\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.761256844\t32001.2285156\t11.7395649133\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.766362618\t33112.40625\t12.6594458229\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.767750171\t27310.8867188\t10.2976928149\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.769490326\t34806.9726562\t12.7628240908\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.769873385\t28806.4306641\t10.8876126482\t2\t0.2\t1.03022407055\t2.0\t1.0\t1\t0\t0\n-101.770108425\t28037.5625\t10.5026719607\t3\t0.3\t4.16323971928\t3.0\t1.0\t1\t0\t0\n-101.770859879\t30332.5742188\t11.5966679404\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.771602864\t32399.6254883\t11.8250759505\t2\t0.2\t2.52714269244\t3.0\t0.5\t1\t0\t0\n-101.772100078\t30805.1582031\t11.6704682175\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.772465507\t33580.0410156\t12.7489366577\t2\t0.2\t1.49086882587\t2.0\t1.0\t1\t0\t0\n-101.772821366\t28882.328125\t10.5954046641\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.773849047\t32840.4375\t12.1931614411\t2\t0.2\t7.2063030082\t2.0\t1.0\t1\t0\t0\n-101.774306451\t36274.6321615\t13.4675449176\t3\t0.3\t12.3942725934\t3.0\t1.0\t1\t0\t0\n-101.775137765\t32479.0789063\t12.137428113\t5\t0.5\t13.1735819318\t5.0\t1.0\t1\t1\t1\n-101.775499566\t32751.5283203\t12.0937430708\t2\t0.2\t17.5065320988\t2.0\t1.0\t1\t0\t0\n-101.775737777\t43843.3476562\t16.6884052338\t2\t0.2\t4.44564078577\t2.0\t1.0\t1\t0\t0\n-101.775984894\t41644.5395508\t15.4881974415\t4\t0.4\t25.9616578095\t4.0\t1.0\t1\t0\t0\n-101.776248284\t27275.9375\t10.0867386152\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.776563626\t34666.8588867\t13.0352436104\t4\t0.4\t19.7935463089\t4.0\t1.0\t1\t0\t0\n-101.77683457\t32237.9160156\t11.9036274712\t2\t0.2\t11.7485156381\t2.0\t1.0\t1\t0\t0\n-101.777092019\t26947.5859375\t10.3025283532\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.777347898\t32774.7845052\t12.1916765256\t3\t0.3\t21.6051672144\t3.0\t1.0\t1\t0\t0\n-101.777653288\t26496.4238281\t10.0381134265\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.777937122\t27323.5800781\t10.3024789032\t1\t0.1\tnan\t2.0\t0.0\t1\t0\t0\n-101.778350482\t32428.2167969\t11.9920698084\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.778581754\t32317.5644531\t11.9585912661\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.779044459\t34961.1438802\t12.8937254721\t3\t0.3\t13.9606014442\t3.0\t1.0\t1\t0\t0\n-101.779512282\t45484.765625\t17.0617958507\t3\t0.3\t34.5353077402\t3.0\t1.0\t1\t0\t0\n-101.779872302\t40495.5066406\t15.0839046164\t5\t0.5\t16.7916554992\t5.0\t1.0\t1\t1\t1\n-101.780273851\t44843.65625\t16.0742525606\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.7804998\t32328.0917969\t11.9550432276\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.780921183\t28001.3157552\t10.4102564862\t3\t0.3\t2.79935342547\t3.0\t1.0\t1\t0\t0\n-101.781202219\t42613.3046875\t15.6007632582\t2\t0.2\t27.3482876936\t2.0\t1.0\t1\t0\t0\n-101.781544745\t28122.9257812\t10.3119555443\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.781822059\t34380.078776\t12.7950135912\t3\t0.3\t15.3827335119\t3.0\t1.0\t1\t0\t0\n-101.782220802\t29428.3717448\t11.1123503123\t3\t0.3\t3.50639155256\t3.0\t1.0\t1\t0\t0\n-101.782448092\t33654.8515625\t12.3461920962\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.782708086\t30642.2519531\t11.3386690112\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.78300212\t28811.5439453\t10.4913719803\t2\t0.2\t0.262206694275\t2.0\t1.0\t1\t0\t0\n-101.783428281\t29580.3847656\t10.8670920684\t2\t0.2\t7.07518715056\t2.0\t1.0\t1\t0\t0\n-101.783648476\t30233.8339844\t11.0859714386\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.784016435\t38324.0839844\t14.2006008062\t3\t0.3\t26.3664157946\t3.0\t1.0\t1\t0\t0\n-101.784388815\t37655.234375\t14.1376022515\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.785156086\t36482.1328125\t13.3833726452\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-101.786242722\t37124.8398438\t13.9980880317\t1\t0.1\tnan\t1.0\t1.0\t1\t0\t0\n-103.038949273\t29449.3961589\t10.9569475585\t6\t0.6\t7.66828527399\t6.0\t1.0\t1\t1\t1\n-104.106976337\t32586.1182726\t12.0941644618\t9\t0.9\t17.6170792711\t9.0\t1.0\t1\t1\t1\n-106.950565822\t28392.0032552\t10.7025615848\t3\t0.3\t4.96374597094\t3.0\t1.0\t1\t0\t0\n-112.052302055\t149'..b'714.76041666667\t136.66172894976032\t12\t1.0\t8.735875128315387\t12.0\t1.0\t1\t1\t1\n+539.3908953433088\t13138.81396484375\t15.742824689926424\t12\t1.0\t9.529157725125142\t12.0\t1.0\t1\t1\t1\n+539.4017836291163\t14122.14453125\t16.964017391459446\t12\t1.0\t6.844426868489059\t12.0\t1.0\t1\t1\t1\n+541.3616506473388\t9827.8388671875\t11.7491865100448\t9\t0.75\t8.661262932702272\t9.0\t1.0\t1\t1\t1\n+542.21532552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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC17_rep03_264_scan5.txt --- a/test-data/batch04_QC17_rep03_264_scan5.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC17_rep03_264_scan5.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| @@ -1,16 +1,16 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag flags -118.086251246 317588.40625 119.748138639 1 1.0 nan 1.0 1.0 1 1 1 -132.075558769 336786.0625 126.986701372 1 1.0 nan 1.0 1.0 1 1 1 -132.076089225 1503678.875 566.968890702 1 1.0 nan 1.0 1.0 1 1 1 -132.076675013 16059164.0 6055.18009867 1 1.0 nan 1.0 1.0 1 1 1 -132.077209793 1795780.75 677.10721797 1 1.0 nan 1.0 1.0 1 1 1 -132.101921999 285028.125 107.471137978 1 1.0 nan 1.0 1.0 1 1 1 -133.08011769 461302.875 173.93632621 1 1.0 nan 1.0 1.0 1 1 1 -136.04813844 506052.625 190.80942095 1 1.0 nan 1.0 1.0 1 1 1 -140.068171152 1307694.5 493.072099615 1 1.0 nan 1.0 1.0 1 1 1 -146.117584259 391558.0 147.638707038 1 1.0 nan 1.0 1.0 1 1 1 -147.075637569 322906.625 121.753396966 1 1.0 nan 1.0 1.0 1 1 1 -147.07639398 2336210.5 880.878688697 1 1.0 nan 1.0 1.0 1 1 1 -148.003903003 731813.9375 275.933740404 1 1.0 nan 1.0 1.0 1 1 1 -148.060453166 780531.875 294.303058109 1 1.0 nan 1.0 1.0 1 1 1 -156.042166811 522879.53125 197.154081721 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file +118.08625124582368 317588.40625 119.74813863859575 1 1.0 nan 1.0 1.0 1 1 1 +132.07555876901927 336786.0625 126.98670137237345 1 1.0 nan 1.0 1.0 1 1 1 +132.07608922473702 1503678.875 566.9688907021545 1 1.0 nan 1.0 1.0 1 1 1 +132.07667501282035 16059164.0 6055.1800986656635 1 1.0 nan 1.0 1.0 1 1 1 +132.07720979273736 1795780.75 677.107217970182 1 1.0 nan 1.0 1.0 1 1 1 +132.10192199854097 285028.125 107.47113797829009 1 1.0 nan 1.0 1.0 1 1 1 +133.08011768986054 461302.875 173.9363262095869 1 1.0 nan 1.0 1.0 1 1 1 +136.04813844032049 506052.625 190.80942094977783 1 1.0 nan 1.0 1.0 1 1 1 +140.0681711521587 1307694.5 493.07209961455936 1 1.0 nan 1.0 1.0 1 1 1 +146.11758425867885 391558.0 147.63870703813285 1 1.0 nan 1.0 1.0 1 1 1 +147.07563756894905 322906.625 121.75339696557656 1 1.0 nan 1.0 1.0 1 1 1 +147.07639398009738 2336210.5 880.8786886972298 1 1.0 nan 1.0 1.0 1 1 1 +148.003903002935 731813.9375 275.9337404036821 1 1.0 nan 1.0 1.0 1 1 1 +148.06045316588452 780531.875 294.3030581090146 1 1.0 nan 1.0 1.0 1 1 1 +156.04216681053924 522879.53125 197.15408172085614 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC18_rep01_280.txt --- a/test-data/batch04_QC18_rep01_280.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC18_rep01_280.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,546 +1,546 @@\n 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC18_rep02_281.txt --- a/test-data/batch04_QC18_rep02_281.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC18_rep02_281.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,502 +1,502 @@\n 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_QC18_rep03_282.txt --- a/test-data/batch04_QC18_rep03_282.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_QC18_rep03_282.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,516 +1,516 @@\n 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_S01_average.txt --- a/test-data/batch04_S01_average.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_S01_average.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,238 +1,238 @@\n 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/batch04_S01_rep01_247_2_248_3_249.txt --- a/test-data/batch04_S01_rep01_247_2_248_3_249.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/batch04_S01_rep01_247_2_248_3_249.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,238 +1,238 @@\n mz\tintensity\tsnr\tpresent\tfraction\trsd\toccurrence\tpurity\tintra_count\tflags\n-98.9954985809\t75661.9152344\t29.1450101692\t3.0\t1.0\t3.24620218295\t3.0\t1.0\t1.0\t1\n-104.106969562\t29157.5138579\t11.4029541309\t2.0\t0.666666666667\t1.81090910662\t2.0\t1.0\t1.0\t1\n-112.05230127\t69397.7929688\t26.6706097673\t3.0\t1.0\t15.0331582108\t3.0\t1.0\t1.0\t1\n-118.086254325\t171352.920833\t65.9129785479\t3.0\t1.0\t7.45508041745\t3.0\t1.0\t1.0\t1\n-123.013846528\t33188.405136\t12.8361207096\t3.0\t1.0\t10.4918660185\t3.0\t1.0\t1.0\t1\n-128.010842465\t32625.4074508\t12.5887141682\t3.0\t1.0\t1.3096676284\t3.0\t1.0\t1.0\t1\n-128.994852728\t47105.5606771\t18.1738870974\t3.0\t1.0\t2.43755566223\t3.0\t1.0\t1.0\t1\n-131.009840858\t32450.8670573\t12.5029416526\t3.0\t1.0\t3.90521799017\t3.0\t1.0\t1.0\t1\n-131.010519286\t101834.059896\t39.2420940643\t3.0\t1.0\t2.31530284585\t3.0\t1.0\t1.0\t1\n-131.018941789\t45483.2532552\t17.5236947432\t3.0\t1.0\t3.14195258787\t3.0\t1.0\t1.0\t1\n-132.074588333\t37785.3966146\t14.5521229306\t3.0\t1.0\t4.45574174217\t3.0\t1.0\t1.0\t1\n-132.075015393\t87564.9338542\t33.7015165238\t3.0\t1.0\t5.43871846576\t3.0\t1.0\t1.0\t1\n-132.075577059\t449483.561458\t172.921630576\t3.0\t1.0\t6.83759179209\t3.0\t1.0\t1.0\t1\n-132.076109099\t2035922.99167\t783.074503416\t3.0\t1.0\t7.07103351963\t3.0\t1.0\t1.0\t1\n-132.07666587\t20506869.8\t7890.53014739\t3.0\t1.0\t5.99785588378\t3.0\t1.0\t1.0\t1\n-132.077192467\t2360257.82083\t908.060331335\t3.0\t1.0\t6.4928854907\t3.0\t1.0\t1.0\t1\n-132.077966831\t51068.0911459\t19.7999598644\t2.0\t0.666666666667\t0.313439588548\t2.0\t1.0\t1.0\t1\n-132.101249828\t80324.7497396\t31.0065089557\t3.0\t1.0\t9.86407823531\t3.0\t1.0\t1.0\t1\n-132.101909513\t275370.386979\t106.320383274\t3.0\t1.0\t8.95875911524\t3.0\t1.0\t1.0\t1\n-133.073131884\t36743.0329427\t14.1627966488\t3.0\t1.0\t1.98785365434\t3.0\t1.0\t1.0\t1\n-133.073798826\t126032.773438\t48.5067629241\t3.0\t1.0\t7.19002823728\t3.0\t1.0\t1.0\t1\n-133.078936148\t40203.8609375\t15.4655233304\t3.0\t1.0\t6.21156902249\t3.0\t1.0\t1.0\t1\n-133.079469793\t148157.292969\t57.0005637827\t3.0\t1.0\t6.20474385818\t3.0\t1.0\t1.0\t1\n-133.080112353\t571837.39375\t220.002640213\t3.0\t1.0\t6.41134484383\t3.0\t1.0\t1.0\t1\n-133.080628397\t53255.8532986\t20.2645705597\t3.0\t1.0\t9.19134519871\t3.0\t1.0\t1.0\t1\n-134.080984201\t61401.8567708\t23.6425345661\t3.0\t1.0\t5.59571272155\t3.0\t1.0\t1.0\t1\n-135.002850005\t40844.759375\t15.7389691415\t3.0\t1.0\t2.90071997123\t3.0\t1.0\t1.0\t1\n-136.04742307\t58446.9075521\t22.4742009609\t3.0\t1.0\t9.16098177073\t3.0\t1.0\t1.0\t1\n-136.048120933\t399714.763542\t153.800490893\t3.0\t1.0\t8.06875526501\t3.0\t1.0\t1.0\t1\n-136.048695528\t33801.1007161\t12.9021969764\t3.0\t1.0\t12.5690372832\t3.0\t1.0\t1.0\t1\n-136.061757502\t35140.682487\t13.5289343462\t3.0\t1.0\t5.34421558583\t3.0\t1.0\t1.0\t1\n-136.940046778\t91467.1914063\t35.1791189379\t3.0\t1.0\t6.34203239277\t3.0\t1.0\t1.0\t1\n-137.029490029\t46092.2585937\t17.8027145046\t3.0\t1.0\t23.3460247502\t3.0\t1.0\t1.0\t1\n-137.045774736\t59685.0216146\t22.9101033887\t3.0\t1.0\t15.8069835971\t3.0\t1.0\t1.0\t1\n-139.015603644\t75417.1070313\t29.0717840023\t3.0\t1.0\t0.564991059457\t3.0\t1.0\t1.0\t1\n-140.066911871\t27727.3874024\t10.4351781971\t2.0\t0.666666666667\t2.0161163326\t2.0\t1.0\t1.0\t1\n-140.067470449\t67655.2373698\t26.0012626069\t3.0\t1.0\t10.6695990543\t3.0\t1.0\t1.0\t1\n-140.068204556\t421695.090625\t162.171595168\t3.0\t1.0\t8.490171542\t3.0\t1.0\t1.0\t1\n-144.101949419\t53353.3583333\t20.5234147547\t3.0\t1.0\t10.6365142194\t3.0\t1.0\t1.0\t1\n-146.116754363\t30312.1079055\t11.7347068919\t3.0\t1.0\t6.31421743606\t3.0\t1.0\t1.0\t1\n-146.117598873\t176395.807813\t68.0448555761\t3.0\t1.0\t5.62311174674\t3.0\t1.0\t1.0\t1\n-146.165216189\t39563.0611545\t15.209643774\t3.0\t1.0\t27.531109768\t3.0\t1.0\t1.0\t1\n-147.075011136\t92778.5830729\t35.7072823486\t3.0\t1.0\t3.64515725211\t3.0\t1.0\t1.0\t1\n-147.075627085\t368217.978125\t141.614224422\t3.0\t1.0\t6.08370696224\t3.0\t1.0\t1.0\t1\n-147.076369718\t2589303.19167\t995.488692629\t3.0\t1.0\t8.05887446548\t3.0\t1.0\t1.0\t1\n-147.112839922\t39939.0320963\t15.3596100852\t3.0\t1.0\t3.88930609801\t3.0\t1.0\t1.0\t1\n-148.002465779\t50918.9657552\t19.626216186\t3.0\t1.0\t2.80333469303\t3.0\t1.0\t1.0\t1\n-148.003083125\t142174.205729\t54.8042362232\t3.0\t1.0\t3.8525290551\t3.0\t1.0\t1.0\t1\n-148.00388917\t861803.833333\t332.410853955\t3.0\t1.0\t4.84620102193\t3.0\t1.0\t1.0\t1\n-148.004532676\t714'..b'576582579\t3.0\t1.0\t8.242377658996501\t3.0\t1.0\t1.0\t1\n+424.2818661060397\t154255.92180345696\t93.23941825083688\t3.0\t1.0\t44.576638596394574\t3.0\t1.0\t1.0\t1\n+425.13529841809196\t1063613.3790064103\t650.3651900055743\t3.0\t1.0\t16.79680095976151\t3.0\t1.0\t1.0\t1\n+425.28529256698977\t31026.94250606165\t18.777507029959892\t3.0\t1.0\t40.76326960925514\t3.0\t1.0\t1.0\t1\n+426.1388817985159\t225684.52017513735\t138.035814562545\t3.0\t1.0\t16.796676758062226\t3.0\t1.0\t1.0\t1\n+427.1338610703677\t62285.55141082875\t38.08176346730567\t3.0\t1.0\t18.066429515631274\t3.0\t1.0\t1.0\t1\n+427.14290164258955\t19884.966638035\t12.20169222371279\t3.0\t1.0\t13.5924261125905\t3.0\t1.0\t1.0\t1\n+445.24898581222004\t203560.85456730766\t131.63761137189343\t3.0\t1.0\t4.770061830426001\t3.0\t1.0\t1.0\t1\n+445.9889561299008\t60629.850661057695\t39.203173988624656\t3.0\t1.0\t3.7772547883188694\t3.0\t1.0\t1.0\t1\n+453.1126019762791\t23161.988882211543\t14.97075981434991\t3.0\t1.0\t2.9933650480561855\t3.0\t1.0\t1.0\t1\n+454.0400532097235\t40219.91942107372\t25.978261386245816\t3.0\t1.0\t3.882322764774773\t3.0\t1.0\t1.0\t1\n+457.04299694940715\t29817.913211137817\t19.270181242818552\t3.0\t1.0\t2.7949047178287745\t3.0\t1.0\t1.0\t1\n+461.33279594351643\t32708.132211538457\t21.128630855630842\t3.0\t1.0\t5.1566022853028235\t3.0\t1.0\t1.0\t1\n+461.96280983072137\t84717.53425480769\t54.76136776189306\t3.0\t1.0\t2.4100074308307633\t3.0\t1.0\t1.0\t1\n+469.4106702512512\t24053.999774639422\t15.192120491000578\t2.0\t0.6666666666666666\t6.5143922319494285\t2.0\t1.0\t1.0\t1\n+470.01388502294685\t24988.022135416668\t16.121940831468994\t3.0\t1.0\t6.0811043792915624\t3.0\t1.0\t1.0\t1\n+476.2274137358063\t20138.11379248464\t12.98590780483278\t3.0\t1.0\t9.119302620068824\t3.0\t1.0\t1.0\t1\n+483.075303020737\t21167.99749599359\t13.687328272431008\t3.0\t1.0\t4.556581057162426\t3.0\t1.0\t1.0\t1\n+483.9447607022389\t34787.16932091346\t22.461615744812274\t3.0\t1.0\t4.654630651264256\t3.0\t1.0\t1.0\t1\n+484.3239110194841\t37938.5930488782\t24.53821393065536\t3.0\t1.0\t6.5325759577374996\t3.0\t1.0\t1.0\t1\n+517.3964359302939\t21314.30626502404\t16.372367422051937\t2.0\t0.6666666666666666\t19.5496367818804\t2.0\t1.0\t1.0\t1\n+518.2500043636215\t71192.1812984108\t55.74055916007458\t3.0\t1.0\t13.64085782758433\t3.0\t1.0\t1.0\t1\n+519.2533889865925\t20811.27083124666\t16.286049449096613\t3.0\t1.0\t9.959104771915971\t3.0\t1.0\t1.0\t1\n+527.1834079165615\t15828.400472953695\t12.412335455408789\t3.0\t1.0\t12.934017859521935\t3.0\t1.0\t1.0\t1\n+533.2497412368048\t14286.520396175547\t11.25626577802412\t3.0\t1.0\t6.992174413038375\t3.0\t1.0\t1.0\t1\n+545.4231344454207\t717237.7735293135\t552.476527126291\t3.0\t1.0\t107.44164501188764\t3.0\t1.0\t1.0\t1\n+546.426646660314\t321793.08984375\t247.71627501660913\t2.0\t0.6666666666666666\t65.57862848960349\t2.0\t1.0\t1.0\t1\n+548.2854763694316\t196613.67998798075\t153.7884429505165\t3.0\t1.0\t13.93247434224613\t3.0\t1.0\t1.0\t1\n+549.2890923754053\t59718.0442290999\t46.70596168901866\t3.0\t1.0\t13.728769195166809\t3.0\t1.0\t1.0\t1\n+553.3488949526943\t47967.01162997159\t37.75444408713959\t2.0\t0.6666666666666666\t13.977963721625366\t2.0\t1.0\t1.0\t1\n+553.3676472889318\t3177844.6084401705\t2497.7825988364466\t3.0\t1.0\t19.997463458615925\t3.0\t1.0\t1.0\t1\n+553.376284114396\t102904.26472355769\t82.13199686979547\t2.0\t0.6666666666666666\t13.109266275451098\t2.0\t1.0\t1.0\t1\n+554.3552283801854\t22302.9383346688\t17.502397199854265\t3.0\t1.0\t16.425410305047492\t3.0\t1.0\t1.0\t1\n+554.3714784560738\t988971.0830662394\t777.6885047154927\t3.0\t1.0\t20.52948686863759\t3.0\t1.0\t1.0\t1\n+555.3665332937006\t231091.9709869124\t181.7680519611231\t3.0\t1.0\t21.06017404808145\t3.0\t1.0\t1.0\t1\n+555.3743716857266\t121895.14788661858\t95.84847856691711\t3.0\t1.0\t23.038913828814685\t3.0\t1.0\t1.0\t1\n+556.370106746405\t59537.79195045406\t46.76710816318723\t3.0\t1.0\t19.8011103449666\t3.0\t1.0\t1.0\t1\n+557.0950581200691\t18404.367871928418\t14.433467449312426\t3.0\t1.0\t4.298231551098476\t3.0\t1.0\t1.0\t1\n+559.151249619171\t14867.328322393752\t11.59975438288337\t3.0\t1.0\t3.8661227715411877\t3.0\t1.0\t1.0\t1\n+569.3635084067344\t392976.7027911325\t306.0211220254601\t3.0\t1.0\t72.98608761058398\t3.0\t1.0\t1.0\t1\n+570.3673574121484\t107441.14918870192\t83.72515304002712\t3.0\t1.0\t70.54166777998103\t3.0\t1.0\t1.0\t1\n\\ No newline at end of file\n' |
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| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/filelist_multilist_merge.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filelist_multilist_merge.txt Tue Apr 28 17:21:19 2020 -0400 |
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| @@ -0,0 +1,14 @@ +filename classLabel multilist +batch04_B02_rep01_301.mzML blank 1 +batch04_B02_rep02_302.mzML blank 2 +batch04_B02_rep03_303.mzML blank 3 +batch04_S01_rep01_247.mzML sample 1 +batch04_S01_rep02_248.mzML sample 2 +batch04_S01_rep03_249.mzML sample 3 +batch04_QC17_rep01_262.mzML QC 1 +batch04_QC17_rep02_263.mzML QC 2 +batch04_QC17_rep03_264.mzML QC 3 +batch04_QC18_rep01_280.mzML QC 1 +batch04_QC18_rep02_281.mzML QC 2 +batch04_QC18_rep03_282.mzML QC 3 + |
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| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as.txt --- a/test-data/peak_matrix_as.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,4 +1,4 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf.txt --- a/test-data/peak_matrix_as_bf.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,4 +1,4 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207837304\t23160.409028552825\t21964.984381070317\t45369.46999007937\t42101.45017981151\t105624.26633184524\t22512.405451221955\t63188.038981894846\t0.0\t52955.537586805556\t25661.12863498264\t0.0\t22295.725614050665\t28190.34890562996\t0.0\t186318.82165178572\t45349.41780753967\t28129.257837301586\t52889.21351066468\t37808.08317212301\t29538.234872462606\t48844.13542906746\t96244.65724826389\t43880.41099950397\t0.0\t0.0\t574059.2974206349\t57604.329699900794\t78127.08833085316\t29071.199028862848\t42197.10287388393\t41416.60560515873\t0.0\t110157.38332093252\t35188.02998511904\t36365.887481398815\t133851.82312748017\t1030898.4673611111\t179443.6574404762\t74687.60083085317\t32620.488847036217\t0.0\t178877.27758699632\t424581.2103670635\t9470685.434920633\t27564.084517045456\t83400.00447668652\t0.0\t58153.763510664685\t144474.41946924603\t1424719.7924603175\t0.0\t44984.337617807534\t475144.3658730159\t108507.60205853176\t83007.32730654762\t83981.03370535716\t34242.966317894345\t29854.664903428824\t0.0\t0.0\t29646.761100260417\t118081.91984126985\t32592.69900841346\t86720.41920572917\t0.0\t152571.80000000002\t87342.69348958334\t0.0\t0.0\t33841.54955667162\t33583.98621544471\t30602.864388020833\t51473.89185267858\t0.0\t0.0\t21959.403428024525\t34300.02285084707\t29778.227435325087\t0.0\t67241.27692522321\t146305.93179086538\t101036.59263392858\t21652.256227171267\t32429.397868732824\t0.0\t32222.753627232145\t175021.82620764652\t38369.65066964286\t0.0\t0.0\t0.0\t0.0\t22986.03489467076\t40652.68815819597\t125281.94421073717\t333543.3009958791\t88068.38630022321\t32840.781529017855\t142280.7689732143\t26541.65380859375\t42199.84211166437\t78079.77403846155\t0.0\t108447.62866300368\t0.0\t26641.51653001946\t24296.99882669414\t17470.76630108173\t22751.907934838597\t0.0\t26518.350986578527\t40548.65718363667\t19661.2511033888\t18431.780284288194\t18001.393269328328\t18000.480342158564\t0.0\t46093.60970409799\t69388.91271749085\t40983.13309867216\t32112.224584334937\t24770.567856785143\t22212.35483201694\t19070.327774439105\t154255.92180345696\t0.0\t1063613.3790064103\t31026.94250606165\t225684.52017513735\t0.0\t62285.55141082875\t19884.966638035\t17934.41134505685\t19090.488504523906\t19432.625684428418\t19107.323294354297\t0.0\t0.0\t25360.814503205125\t203560.85456730766\t60629.850661057695\t29693.776392227563\t26134.797225560895\t19277.67814962273\t23161.988882211543\t40219.91942107372\t0.0\t29817.913211137817\t32708.132211538457\t84717.53425480769\t27774.176382211535\t18993.78022335737\t0.0\t24053.999774639422\t24988.022135416668\t16436.94230433873\t22073.400265424683\t20138.11379248464\t0.0\t46858.108849158656\t17052.917613636364\t21167.99749599359\t34787.16932091346\t23414.47551081731\t37938.5930488782\t19106.909016927082\t0.0\t21314.30626502404\t71192.1812984108\t20811.27083124666\t15141.079609070941\t0.0\t0.0\t15828.400472953695\t0.0\t14286.520396175547\t0.0\t0.0\t24021.255167643227\t717237.7735293135\t321793.08984375\t32279.772057166465\t40430.64118214142\t16052.60376602564\t196613.67998798075\t59718.0442290999\t30108.734554453793\t47967.01162997159\t3177844.6084401705\t102904.26472355769\t0.0\t110199.69451121795\t15230.836681189903\t22302.9383346688\t988971.0830662394\t0.0\t231091.9709869124\t121895.14788661858\t59537.79195045406\t24667.618235009348\t18404.367871928418\t74641.00673577725\t23476.390441372863\t14867.328322393752\t37019.75827991453\t34291.01029563969\t16201.09990985577\t392976.7027911325\t107441.14918870192\t34247.425743689906\n\\ No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf_compr.txt --- a/test-data/peak_matrix_as_bf_compr.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf_compr.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,10 +1,10 @@\n-mz\tmissing values\ttags_injectionOrder\ttags_classLabel\ttags_replicates\ttags_untyped\t95.0854867136\t96.0477230462\t97.0647529114\t97.1011384065\t98.9954998691\t99.0804011767\t101.003118017\t101.059284262\t101.059667337\t101.777300408\t101.781524007\t102.127686063\t102.970223555\t103.038951206\t103.075318834\t104.106972509\t105.003234195\t105.090964311\t107.070230246\t107.085062328\t107.085488315\t109.100703053\t109.101137314\t111.08040236\t111.116786045\t112.052301283\t113.059666808\t113.096051485\t114.065677969\t114.066170487\t114.091302909\t115.036557299\t115.075318293\t115.111705216\t116.070599012\t116.985382141\t116.98587154\t117.054583395\t117.090968646\t118.086253653\t119.085485311\t120.980267261\t120.980786531\t121.00756219\t121.064754009\t123.013845316\t123.055288913\t123.116788199\t125.095487802\t125.096051948\t126.021940468\t127.075321735\t127.111706998\t128.010843476\t128.994858336\t129.090369007\t129.090974735\t129.127358602\t130.049222294\t130.049863468\t130.964513436\t130.965138358\t131.009836808\t131.010517825\t131.018942036\t131.070233883\t131.085482301\t131.106615399\t132.074583988\t132.075008963\t132.075567318\t132.076101717\t132.076671348\t132.077202011\t132.077992635\t132.078371418\t132.10124611\t132.101899697\t133.034572295\t133.073124466\t133.073801709\t133.078935658\t133.079460494\t133.080118687\t133.080632528\t133.085244134\t133.08588551\t133.100506766\t133.101138251\t133.105278546\t134.080996946\t134.986830233\t134.996465421\t135.002862414\t135.044024062\t135.079258734\t135.079764229\t135.08038938\t135.08097732\t135.100884718\t135.101532646\t135.116137118\t135.116787748\t136.021508699\t136.04691347\t136.047429382\t136.048119883\t136.048697166\t136.061765976\t136.073251744\t136.083096309\t136.083761924\t136.940051855\t137.029491761\t137.045065286\t137.045773739\t137.056596193\t137.057269511\t137.058997556\t137.059672042\t137.094876372\t137.095391733\t137.096043901\t137.096633067\t137.132444496\t138.091309182\t138.099413241\t139.015603989\t139.036530811\t139.072917036\t139.074630285\t139.075322774\t139.111014214\t139.111701664\t140.066921905\t140.067478979\t140.06819156\t140.068751041\t140.106954463\t140.115061283\t141.015855767\t141.05218138\t141.071577375\t141.087852717\t141.088567109\t141.090252262\t141.090971445\t141.127355825\t142.047430796\t142.086228559\t142.121881522\t142.122604088\t142.158992032\t142.94808538\t143.001525805\t143.085493568\t143.10588682\t143.106624835\t143.988083681\t144.080733504\t144.101942195\t144.980789437\t145.047092142\t145.101135997\t145.122261684\t146.116764318\t146.117593543\t146.165212548\t146.99644084\t147.075026099\t147.07563403\t147.076381496\t147.076979975\t147.080407767\t147.112840746\t147.116791771\t148.002470297\t148.003082516\t148.003895413\t148.004529246\t148.059020674\t148.059628878\t148.060463029\t148.061104039\t148.079812778\t149.002478676\t149.022503043\t149.023281113\t149.044827912\t149.059672206\t149.063819045\t149.09606266\t149.132443185\t149.999720327\t150.975955392\t150.976840465\t152.022107353\t152.106952838\t155.106635915\t156.041293988\t156.04209741\t156.076741027\t156.989754618\t157.045485596\t158.040247352\t158.117532287\t158.921989272\t159.027720801\t159.065165762\t160.133198751\t161.128432541\t162.110690219\t162.111590644\t162.112377858\t162.113089295\t163.045136563\t163.114854206\t163.115822095\t163.148118188\t163.976056014\t163.976865689\t163.977780102\t165.97362311\t165.975937112\t166.086251818\t166.950728597\t167.021727034\t167.104235181\t168.00575923\t169.058369029\t169.122302355\t170.031627109\t170.032608751\t170.117542392\t171.036000371\t171.10155643\t172.03075001\t172.131391412\t172.132189987\t172.133058362\t172.984687975\t173.080840757\t173.132465407\t173.136536346\t174.112454069\t174.89594473\t175.001680018\t175.118963541\t175.148114856\t176.102979229\t177.134608611\t179.128465135\t180.099485034\t181.064781256\t183.135542334\t184.09440398\t186.1488452\t187.125928194\t188.126027407\t188.126982017\t188.127958364\t189.052399827\t189.112130373\t189.131443965\t189.159733638\t191.040098978\t191.104244442\t191.106642836\t191.139020145\t191.143026735\t191.164168196\t193.001987153\t193.107326275\t193.122293797\t193.158657464\t194.112909063\t194.113937225\t194.115013807\t194.162041956\t195.017597191\t1'..b'5714287\t96244.65724826389\t0.0\t358117.66418650793\t43880.41099950397\t0.0\t31217.452871260684\t0.0\t0.0\t0.0\t574059.2974206349\t0.0\t57604.329699900794\t78127.08833085316\t0.0\t29071.199028862848\t42197.10287388393\t41416.60560515873\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t110157.38332093252\t0.0\t73834.3203187004\t35188.02998511904\t36365.887481398815\t133851.82312748017\t1030898.4673611111\t0.0\t39954.7695374504\t179443.6574404762\t0.0\t0.0\t74687.60083085317\t32620.488847036217\t0.0\t178877.27758699632\t424581.2103670635\t9470685.434920633\t27564.084517045456\t0.0\t68316.08745039684\t83400.00447668652\t0.0\t58153.763510664685\t144474.41946924603\t1424719.7924603175\t0.0\t0.0\t44984.337617807534\t475144.3658730159\t108507.60205853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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf_rmbs.txt --- a/test-data/peak_matrix_as_bf_rmbs.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf_rmbs.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,3 +1,3 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf_sf.txt --- a/test-data/peak_matrix_as_bf_sf.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf_sf.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,4 +1,4 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf_sf_compr.txt --- a/test-data/peak_matrix_as_bf_sf_compr.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf_sf_compr.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,11 +1,11 @@\n-mz\tmissing values\ttags_classLabel\ttags_untyped\t95.0854867136\t96.0477230462\t97.0647529114\t97.1011384065\t98.9954998691\t99.0804011767\t101.003118017\t101.059284262\t101.059667337\t101.777300408\t101.781524007\t102.127686063\t102.970223555\t103.038951206\t103.075318834\t104.106972509\t105.003234195\t105.090964311\t107.070230246\t107.085062328\t107.085488315\t109.100703053\t109.101137314\t111.08040236\t111.116786045\t112.052301283\t113.059666808\t113.096051485\t114.065677969\t114.066170487\t114.091302909\t115.036557299\t115.075318293\t115.111705216\t116.070599012\t116.985382141\t116.98587154\t117.054583395\t117.090968646\t118.086253653\t119.085485311\t120.980267261\t120.980786531\t121.00756219\t121.064754009\t123.013845316\t123.055288913\t123.116788199\t125.095487802\t125.096051948\t126.021940468\t127.075321735\t127.111706998\t128.010843476\t128.994858336\t129.090369007\t129.090974735\t129.127358602\t130.049222294\t130.049863468\t130.964513436\t130.965138358\t131.009836808\t131.010517825\t131.018942036\t131.070233883\t131.085482301\t131.106615399\t132.074583988\t132.075008963\t132.075567318\t132.076101717\t132.076671348\t132.077202011\t132.077992635\t132.078371418\t132.10124611\t132.101899697\t133.034572295\t133.073124466\t133.073801709\t133.078935658\t133.079460494\t133.080118687\t133.080632528\t133.085244134\t133.08588551\t133.100506766\t133.101138251\t133.105278546\t134.080996946\t134.986830233\t134.996465421\t135.002862414\t135.044024062\t135.079258734\t135.079764229\t135.08038938\t135.08097732\t135.100884718\t135.101532646\t135.116137118\t135.116787748\t136.021508699\t136.04691347\t136.047429382\t136.048119883\t136.048697166\t136.061765976\t136.073251744\t136.083096309\t136.083761924\t136.940051855\t137.029491761\t137.045065286\t137.045773739\t137.056596193\t137.057269511\t137.058997556\t137.059672042\t137.094876372\t137.095391733\t137.096043901\t137.096633067\t137.132444496\t138.091309182\t138.099413241\t139.015603989\t139.036530811\t139.072917036\t139.074630285\t139.075322774\t139.111014214\t139.111701664\t140.066921905\t140.067478979\t140.06819156\t140.068751041\t140.106954463\t140.115061283\t141.015855767\t141.05218138\t141.071577375\t141.087852717\t141.088567109\t141.090252262\t141.090971445\t141.127355825\t142.047430796\t142.086228559\t142.121881522\t142.122604088\t142.158992032\t142.94808538\t143.001525805\t143.085493568\t143.10588682\t143.106624835\t143.988083681\t144.080733504\t144.101942195\t144.980789437\t145.047092142\t145.101135997\t145.122261684\t146.116764318\t146.117593543\t146.165212548\t146.99644084\t147.075026099\t147.07563403\t147.076381496\t147.076979975\t147.080407767\t147.112840746\t147.116791771\t148.002470297\t148.003082516\t148.003895413\t148.004529246\t148.059020674\t148.059628878\t148.060463029\t148.061104039\t148.079812778\t149.002478676\t149.022503043\t149.023281113\t149.044827912\t149.059672206\t149.063819045\t149.09606266\t149.132443185\t149.999720327\t150.975955392\t150.976840465\t152.022107353\t152.106952838\t155.106635915\t156.041293988\t156.04209741\t156.076741027\t156.989754618\t157.045485596\t158.040247352\t158.117532287\t158.921989272\t159.027720801\t159.065165762\t160.133198751\t161.128432541\t162.110690219\t162.111590644\t162.112377858\t162.113089295\t163.045136563\t163.114854206\t163.115822095\t163.148118188\t163.976056014\t163.976865689\t163.977780102\t165.97362311\t165.975937112\t166.086251818\t166.950728597\t167.021727034\t167.104235181\t168.00575923\t169.058369029\t169.122302355\t170.031627109\t170.032608751\t170.117542392\t171.036000371\t171.10155643\t172.03075001\t172.131391412\t172.132189987\t172.133058362\t172.984687975\t173.080840757\t173.132465407\t173.136536346\t174.112454069\t174.89594473\t175.001680018\t175.118963541\t175.148114856\t176.102979229\t177.134608611\t179.128465135\t180.099485034\t181.064781256\t183.135542334\t184.09440398\t186.1488452\t187.125928194\t188.126027407\t188.126982017\t188.127958364\t189.052399827\t189.112130373\t189.131443965\t189.159733638\t191.040098978\t191.104244442\t191.106642836\t191.139020145\t191.143026735\t191.164168196\t193.001987153\t193.107326275\t193.122293797\t193.158657464\t194.112909063\t194.113937225\t194.115013807\t194.162041956\t195.017597191\t195.099164614\t195.118489509\t195.12268'..b'5714287\t96244.65724826389\t0.0\t358117.66418650793\t43880.41099950397\t0.0\t31217.452871260684\t0.0\t0.0\t0.0\t574059.2974206349\t0.0\t57604.329699900794\t78127.08833085316\t0.0\t29071.199028862848\t42197.10287388393\t41416.60560515873\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t110157.38332093252\t0.0\t73834.3203187004\t35188.02998511904\t36365.887481398815\t133851.82312748017\t1030898.4673611111\t0.0\t39954.7695374504\t179443.6574404762\t0.0\t0.0\t74687.60083085317\t32620.488847036217\t0.0\t178877.27758699632\t424581.2103670635\t9470685.434920633\t27564.084517045456\t0.0\t68316.08745039684\t83400.00447668652\t0.0\t58153.763510664685\t144474.41946924603\t1424719.7924603175\t0.0\t0.0\t44984.337617807534\t475144.3658730159\t108507.60205853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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf_sf_mv.txt --- a/test-data/peak_matrix_as_bf_sf_mv.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf_sf_mv.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,3 +1,3 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t314133.81928661617\t30864.444182054925\t91214.17649147725\t48946.69080452967\t79060.72826309975\t3998792.8314393945\t350395.1913667929\t28647.726432291664\t27727.483201152147\t231284.08037405307\t111374.14068418561\t950393.9256628789\t69493.00274226641\t47600.72568458018\t110465.47257733585\t157527.6092171717\t67019.99255247791\t83479.82283775252\t63670.523910984855\t628735.5340909091\t41198.20806699811\t59509.29366911301\t109159.82471196337\t47887.66531526199\t29075.041911582342\t71806.35853653726\t156071.8266650884\t68531.7921105587\t57407.86626025883\t376787.2780145202\t284592.55271464644\t31272.838216145832\t35768.1149137863\t163282.826467803\t64573.87733783144\t428675.28125\t42556.819853811554\t28555.881239666007\t540260.5366161616\t8535363.90530303\t637690.522253788\t53398.30738044507\t99238.29586884468\t604875.0907512625\t27713.40035807292\t45013.97584240846\t85621.54517834596\t34503.32761699022\t27492.0458984375\t50703.63103693182\t27876.12252604167\t34248.80849017519\t274465.6354955808\t73848.18367266413\t868657.5516098485\t100127.09633443813\t107189.00076941289\t74855.16972458964\t44218.483753551125\t78263.75718118687\t22698.160032946656\t34816.57544642858\t313890.84538690484\t37872.102787078366\t31850.41780753968\t137319.95290178573\t1254363.1051587302\t138911.80638640872\t22508.9044921875\t96194.96945684524\t71786.90042162698\t83165.90859375\t22083.000054253473\t44524.117838541664\t53219.14762524801\t563467.5061507936\t61452.02628348215\t121461.7700768849\t22174.78709387401\t234800.5678075397\t37164.13912450397\t45122.278782242065\t434254.0575892857\t37092.6867094494\t25167.232475532277\t24355.07425130208\t163861.21207837304\t23160.409028552825\t45369.46999007937\t42101.45017981151\t105624.26633184524\t63188.038981894846\t52955.537586805556\t25661.12863498264\t28190.34890562996\t45349.41780753967\t52889.21351066468\t37808.08317212301\t43880.41099950397\t574059.2974206349\t57604.329699900794\t78127.08833085316\t42197.10287388393\t41416.60560515873\t110157.38332093252\t35188.02998511904\t133851.82312748017\t1030898.4673611111\t179443.6574404762\t74687.60083085317\t9470685.434920633\t83400.00447668652\t144474.41946924603\t1424719.7924603175\t475144.3658730159\t108507.60205853176\t83007.32730654762\t83981.03370535716\t29854.664903428824\t29646.761100260417\t118081.91984126985\t152571.80000000002\t87342.69348958334\t33841.54955667162\t33583.98621544471\t21959.403428024525\t34300.02285084707\t29778.227435325087\t146305.93179086538\t175021.82620764652\t38369.65066964286\t125281.94421073717\t333543.3009958791\t78079.77403846155\t108447.62866300368\t40548.65718363667\t18431.780284288194\t69388.91271749085\t24770.567856785143\t22212.35483201694\t154255.92180345696\t1063613.3790064103\t31026.94250606165\t225684.52017513735\t62285.55141082875\t19884.966638035\t203560.85456730766\t60629.850661057695\t23161.988882211543\t40219.91942107372\t29817.913211137817\t32708.132211538457\t84717.53425480769\t24053.999774639422\t24988.022135416668\t20138.11379248464\t21167.99749599359\t34787.16932091346\t37938.5930488782\t21314.30626502404\t71192.1812984108\t20811.27083124666\t15828.400472953695\t14286.520396175547\t717237.7735293135\t321793.08984375\t196613.67998798075\t59718.0442290999\t47967.01162997159\t3177844.6084401705\t102904.26472355769\t22302.9383346688\t988971.0830662394\t231091.9709869124\t121895.14788661858\t59537.79195045406\t18404.367871928418\t14867.328322393752\t392976.7027911325\t107441.14918870192\n\\ No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf_sf_mz.txt --- a/test-data/peak_matrix_as_bf_sf_mz.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf_sf_mz.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,238 +1,238 @@\n mz\tbatch04_B02_rep01_301_2_302_3_303\tbatch04_QC17_rep01_262_2_263_3_264\tbatch04_S01_rep01_247_2_248_3_249\n-98.9954998691\t0.0\t98.9955011572\t98.9954985809\n-104.106972509\t0.0\t104.106975455\t104.106969562\n-112.052301283\t0.0\t112.052301296\t112.05230127\n-118.086253653\t0.0\t118.086252982\t118.086254325\n-123.013845316\t0.0\t123.013844104\t123.013846528\n-128.010843476\t0.0\t128.010844488\t128.010842465\n-128.994858336\t0.0\t128.994863945\t128.994852728\n-131.009836808\t0.0\t131.009832759\t131.009840858\n-131.010517825\t0.0\t131.010516364\t131.010519286\n-131.018942036\t0.0\t131.018942282\t131.018941789\n-132.074583988\t0.0\t132.074579642\t132.074588333\n-132.075008963\t0.0\t132.075002532\t132.075015393\n-132.075567318\t0.0\t132.075557576\t132.075577059\n-132.076101717\t0.0\t132.076094335\t132.076109099\n-132.076671348\t0.0\t132.076676827\t132.07666587\n-132.077202011\t0.0\t132.077211554\t132.077192467\n-132.077992635\t0.0\t132.078018439\t132.077966831\n-132.10124611\t0.0\t132.101242393\t132.101249828\n-132.101899697\t132.101865173\t132.101924406\t132.101909513\n-133.073124466\t0.0\t133.073117049\t133.073131884\n-133.073801709\t0.0\t133.073804591\t133.073798826\n-133.078935658\t0.0\t133.078935168\t133.078936148\n-133.079460494\t0.0\t133.079451196\t133.079469793\n-133.080118687\t0.0\t133.080125021\t133.080112353\n-133.080632528\t0.0\t133.080636658\t133.080628397\n-134.080996946\t0.0\t134.081009691\t134.080984201\n-135.002862414\t0.0\t135.002874823\t135.002850005\n-136.047429382\t0.0\t136.047435694\t136.04742307\n-136.048119883\t136.048097088\t136.048141627\t136.048120933\n-136.048697166\t0.0\t136.048698803\t136.048695528\n-136.061765976\t0.0\t136.061774451\t136.061757502\n-136.940051855\t0.0\t136.940056932\t136.940046778\n-137.029491761\t0.0\t137.029493493\t137.029490029\n-137.045773739\t137.045758008\t137.045788473\t137.045774736\n-139.015603989\t0.0\t139.015604335\t139.015603644\n-140.066921905\t0.0\t140.066931939\t140.066911871\n-140.067478979\t0.0\t140.067487509\t140.067470449\n-140.06819156\t0.0\t140.068178564\t140.068204556\n-144.101942195\t0.0\t144.101934972\t144.101949419\n-146.116764318\t0.0\t146.116774273\t146.116754363\n-146.117593543\t0.0\t146.117588213\t146.117598873\n-146.165212548\t0.0\t146.165208908\t146.165216189\n-147.075026099\t0.0\t147.075041061\t147.075011136\n-147.07563403\t0.0\t147.075640974\t147.075627085\n-147.076381496\t0.0\t147.076393273\t147.076369718\n-147.112840746\t0.0\t147.11284157\t147.112839922\n-148.002470297\t0.0\t148.002474814\t148.002465779\n-148.003082516\t0.0\t148.003081907\t148.003083125\n-148.003895413\t0.0\t148.003901655\t148.00388917\n-148.004529246\t0.0\t148.004525817\t148.004532676\n-148.059628878\t0.0\t148.059637644\t148.059620112\n-148.060463029\t0.0\t148.060456122\t148.060469937\n-148.061104039\t0.0\t148.061101311\t148.061106768\n-148.079812778\t0.0\t148.079810724\t148.079814832\n-150.976840465\t0.0\t150.976839488\t150.976841441\n-152.022107353\t0.0\t152.022106709\t152.022107997\n-156.041293988\t0.0\t156.041288332\t156.041299644\n-156.04209741\t0.0\t156.042085861\t156.04210896\n-156.076741027\t0.0\t156.076742825\t156.076739228\n-160.133198751\t0.0\t160.133196834\t160.133200667\n-161.128432541\t0.0\t161.128430024\t161.128435059\n-162.110690219\t0.0\t162.110681697\t162.110698742\n-162.112377858\t162.112441177\t162.112347928\t162.112344468\n-162.113089295\t0.0\t162.113085678\t162.113092911\n-163.045136563\t0.0\t163.045129879\t163.045143247\n-163.114854206\t0.0\t163.114865478\t163.114842934\n-163.115822095\t0.0\t163.115816669\t163.11582752\n-163.976865689\t0.0\t163.976870744\t163.976860634\n-163.977780102\t0.0\t163.977788022\t163.977772181\n-165.975937112\t0.0\t165.975937136\t165.975937088\n-166.086251818\t0.0\t166.086253509\t166.086250127\n-166.950728597\t0.0\t166.950727266\t166.950729928\n-167.021727034\t0.0\t167.021724923\t167.021729145\n-168.00575923\t0.0\t168.00575294\t168.00576552\n-169.058369029\t0.0\t169.058366731\t169.058371327\n-170.031627109\t0.0\t170.031626739\t170.031627479\n-170.032608751\t0.0\t170.032610447\t170.032607054\n-172.03075001\t0.0\t172.030747707\t172.030752313\n-172.984687975\t0.0\t172.984683666\t172.984692285\n-173.080840757\t0.0\t173.080839357\t173.080842158\n-174.89594473\t0.0\t174.89594249\t174.895946971\n-175.001680018\t0.0\t175.001678498\t175.00168'..b'0491836404\t321.2381769471039\n+322.23301527942414\t0.0\t322.2329109183639\t322.23311964048435\n+322.2416214813378\t0.0\t322.241505086265\t322.2417378764105\n+322.250574378038\t0.0\t322.2504607783579\t322.2506879777181\n+323.2364089878696\t0.0\t323.23631251190756\t323.23650546383163\n+328.06717095907794\t0.0\t328.06709178582736\t328.0672501323285\n+332.028813360921\t0.0\t332.02871322377786\t332.0289134980641\n+334.2141664545462\t0.0\t334.2140593663907\t334.2142735427018\n+336.22983530291407\t0.0\t336.2297413376613\t336.2299292681668\n+336.94865666935766\t0.0\t336.9485487145543\t336.948764624161\n+346.04689436714966\t0.0\t346.0467551560501\t346.0470335782493\n+348.0703000035261\t0.0\t348.0701726440587\t348.0704273629934\n+366.20386118213935\t0.0\t366.203886148151\t366.2038362161277\n+369.22287207865736\t0.0\t369.22289874684765\t369.222845410467\n+370.0520892782032\t0.0\t370.05212790265523\t370.0520506537512\n+371.3265300863326\t0.0\t371.3266075078623\t371.3264526648029\n+376.29721222024955\t0.0\t376.2971916180397\t376.2972328224594\n+377.3006688573191\t0.0\t377.3006801765194\t377.30065753811886\n+386.025883713388\t0.0\t386.02589330144275\t386.0258741253333\n+386.22182419763715\t0.0\t386.2218794296608\t386.2217689656134\n+394.2798669693501\t0.0\t394.2799164380379\t394.2798175006623\n+395.3377024297064\t0.0\t395.33777119655707\t395.33763366285575\n+400.1572332051425\t0.0\t400.15726291328707\t400.15720349699797\n+408.00790931760855\t0.0\t408.0079213933944\t408.0078972418228\n+413.3483150176529\t0.0\t413.34835583809627\t413.3482741972096\n+415.1568972620314\t0.0\t415.15692620111304\t415.1568683229497\n+416.08430926150163\t0.0\t416.08433778912\t416.0842807338833\n+424.2818264424267\t0.0\t424.2817867788137\t424.2818661060397\n+425.1354632523635\t425.1357503843307\t425.1353409546678\t425.13529841809196\n+425.2853291495383\t0.0\t425.28536573208686\t425.28529256698977\n+426.1389106140322\t0.0\t426.13893942954854\t426.1388817985159\n+427.133904681464\t0.0\t427.1339482925603\t427.1338610703677\n+427.14296819140907\t0.0\t427.1430347402286\t427.14290164258955\n+445.2490965564385\t0.0\t445.2492073006569\t445.24898581222004\n+445.98897701307874\t0.0\t445.98899789625665\t445.9889561299008\n+453.11260830410123\t0.0\t453.11261463192335\t453.1126019762791\n+454.04005187240705\t0.0\t454.04005053509053\t454.0400532097235\n+457.04300540678764\t0.0\t457.0430138641682\t457.04299694940715\n+461.33282127327277\t0.0\t461.33284660302905\t461.33279594351643\n+461.9628546706138\t0.0\t461.96289951050625\t461.96280983072137\n+469.41068967875435\t0.0\t469.41070910625757\t469.4106702512512\n+470.0138933120927\t0.0\t470.01390160123856\t470.01388502294685\n+476.2274068377533\t0.0\t476.22739993970026\t476.2274137358063\n+483.07534049393735\t0.0\t483.0753779671376\t483.075303020737\n+483.94479046733693\t0.0\t483.94482023243495\t483.9447607022389\n+484.3239343178957\t0.0\t484.3239576163073\t484.3239110194841\n+517.3964065559576\t0.0\t517.3963771816213\t517.3964359302939\n+518.2500013493072\t0.0\t518.249998334993\t518.2500043636215\n+519.2533593657986\t0.0\t519.2533297450045\t519.2533889865925\n+527.18339885305\t0.0\t527.1833897895385\t527.1834079165615\n+533.2497808216193\t0.0\t533.2498204064339\t533.2497412368048\n+545.4233002165201\t0.0\t545.4234659876196\t545.4231344454207\n+546.4268175629486\t0.0\t546.4269884655832\t546.426646660314\n+548.2855314601647\t0.0\t548.2855865508978\t548.2854763694316\n+549.2891496658949\t0.0\t549.2892069563844\t549.2890923754053\n+553.3488312966435\t0.0\t553.3487676405929\t553.3488949526943\n+553.3675910250794\t0.0\t553.3675347612269\t553.3676472889318\n+553.3762406779222\t0.0\t553.3761972414485\t553.376284114396\n+554.3551518221209\t0.0\t554.3550752640563\t554.3552283801854\n+554.3714732633078\t0.0\t554.3714680705419\t554.3714784560738\n+555.3665270642698\t0.0\t555.3665208348391\t555.3665332937006\n+555.3743430691659\t0.0\t555.3743144526053\t555.3743716857266\n+556.3701126996721\t0.0\t556.3701186529391\t556.370106746405\n+557.0950136238528\t0.0\t557.0949691276365\t557.0950581200691\n+559.1512138114484\t0.0\t559.1511780037258\t559.151249619171\n+569.3636512471458\t0.0\t569.363794087557\t569.3635084067344\n+570.3674042061052\t0.0\t570.367451000062\t570.3673574121484\n\\ No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf_sf_mz_compr.txt --- a/test-data/peak_matrix_as_bf_sf_mz_compr.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf_sf_mz_compr.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,897 +1,899 @@\n mz\tpresent\toccurrence\tpurity\trsd_all\tblank_flag\tfraction_flag\tflags\tbatch04_B02_rep01_301_2_302_3_303\tbatch04_QC17_rep01_262_2_263_3_264\tbatch04_S01_rep01_247_2_248_3_249\n missing values\t\t\t\t\t\t\t\t231\t0\t0\n tags_classLabel\t\t\t\t\t\t\t\tblank\tQC\tsample\n+tags_injectionOrder\t\t\t\t\t\t\t\t1\t4\t7\n+tags_replicates\t\t\t\t\t\t\t\t1-2-3\t1-2-3\t1-2-3\n 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf_sf_within.txt --- a/test-data/peak_matrix_as_bf_sf_within.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf_sf_within.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,4 +1,4 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_bf_sf_within_compr.txt --- a/test-data/peak_matrix_as_bf_sf_within_compr.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_bf_sf_within_compr.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,11 +1,11 @@\n-mz\tmissing values\ttags_classLabel\ttags_untyped\t95.0854867136\t96.0477230462\t97.0647529114\t97.1011384065\t98.9954998691\t99.0804011767\t101.003118017\t101.059284262\t101.059667337\t101.777300408\t101.781524007\t102.127686063\t102.970223555\t103.038951206\t103.075318834\t104.106972509\t105.003234195\t105.090964311\t107.070230246\t107.085062328\t107.085488315\t109.100703053\t109.101137314\t111.08040236\t111.116786045\t112.052301283\t113.059666808\t113.096051485\t114.065677969\t114.066170487\t114.091302909\t115.036557299\t115.075318293\t115.111705216\t116.070599012\t116.985382141\t116.98587154\t117.054583395\t117.090968646\t118.086253653\t119.085485311\t120.980267261\t120.980786531\t121.00756219\t121.064754009\t123.013845316\t123.055288913\t123.116788199\t125.095487802\t125.096051948\t126.021940468\t127.075321735\t127.111706998\t128.010843476\t128.994858336\t129.090369007\t129.090974735\t129.127358602\t130.049222294\t130.049863468\t130.964513436\t130.965138358\t131.009836808\t131.010517825\t131.018942036\t131.070233883\t131.085482301\t131.106615399\t132.074583988\t132.075008963\t132.075567318\t132.076101717\t132.076671348\t132.077202011\t132.077992635\t132.078371418\t132.10124611\t132.101899697\t133.034572295\t133.073124466\t133.073801709\t133.078935658\t133.079460494\t133.080118687\t133.080632528\t133.085244134\t133.08588551\t133.100506766\t133.101138251\t133.105278546\t134.080996946\t134.986830233\t134.996465421\t135.002862414\t135.044024062\t135.079258734\t135.079764229\t135.08038938\t135.08097732\t135.100884718\t135.101532646\t135.116137118\t135.116787748\t136.021508699\t136.04691347\t136.047429382\t136.048119883\t136.048697166\t136.061765976\t136.073251744\t136.083096309\t136.083761924\t136.940051855\t137.029491761\t137.045065286\t137.045773739\t137.056596193\t137.057269511\t137.058997556\t137.059672042\t137.094876372\t137.095391733\t137.096043901\t137.096633067\t137.132444496\t138.091309182\t138.099413241\t139.015603989\t139.036530811\t139.072917036\t139.074630285\t139.075322774\t139.111014214\t139.111701664\t140.066921905\t140.067478979\t140.06819156\t140.068751041\t140.106954463\t140.115061283\t141.015855767\t141.05218138\t141.071577375\t141.087852717\t141.088567109\t141.090252262\t141.090971445\t141.127355825\t142.047430796\t142.086228559\t142.121881522\t142.122604088\t142.158992032\t142.94808538\t143.001525805\t143.085493568\t143.10588682\t143.106624835\t143.988083681\t144.080733504\t144.101942195\t144.980789437\t145.047092142\t145.101135997\t145.122261684\t146.116764318\t146.117593543\t146.165212548\t146.99644084\t147.075026099\t147.07563403\t147.076381496\t147.076979975\t147.080407767\t147.112840746\t147.116791771\t148.002470297\t148.003082516\t148.003895413\t148.004529246\t148.059020674\t148.059628878\t148.060463029\t148.061104039\t148.079812778\t149.002478676\t149.022503043\t149.023281113\t149.044827912\t149.059672206\t149.063819045\t149.09606266\t149.132443185\t149.999720327\t150.975955392\t150.976840465\t152.022107353\t152.106952838\t155.106635915\t156.041293988\t156.04209741\t156.076741027\t156.989754618\t157.045485596\t158.040247352\t158.117532287\t158.921989272\t159.027720801\t159.065165762\t160.133198751\t161.128432541\t162.110690219\t162.111590644\t162.112377858\t162.113089295\t163.045136563\t163.114854206\t163.115822095\t163.148118188\t163.976056014\t163.976865689\t163.977780102\t165.97362311\t165.975937112\t166.086251818\t166.950728597\t167.021727034\t167.104235181\t168.00575923\t169.058369029\t169.122302355\t170.031627109\t170.032608751\t170.117542392\t171.036000371\t171.10155643\t172.03075001\t172.131391412\t172.132189987\t172.133058362\t172.984687975\t173.080840757\t173.132465407\t173.136536346\t174.112454069\t174.89594473\t175.001680018\t175.118963541\t175.148114856\t176.102979229\t177.134608611\t179.128465135\t180.099485034\t181.064781256\t183.135542334\t184.09440398\t186.1488452\t187.125928194\t188.126027407\t188.126982017\t188.127958364\t189.052399827\t189.112130373\t189.131443965\t189.159733638\t191.040098978\t191.104244442\t191.106642836\t191.139020145\t191.143026735\t191.164168196\t193.001987153\t193.107326275\t193.122293797\t193.158657464\t194.112909063\t194.113937225\t194.115013807\t194.162041956\t195.017597191\t195.099164614\t195.118489509\t195.12268'..b'5714287\t96244.65724826389\t0.0\t358117.66418650793\t43880.41099950397\t0.0\t31217.452871260684\t0.0\t0.0\t0.0\t574059.2974206349\t0.0\t57604.329699900794\t78127.08833085316\t0.0\t29071.199028862848\t42197.10287388393\t41416.60560515873\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t110157.38332093252\t0.0\t73834.3203187004\t35188.02998511904\t36365.887481398815\t133851.82312748017\t1030898.4673611111\t0.0\t39954.7695374504\t179443.6574404762\t0.0\t0.0\t74687.60083085317\t32620.488847036217\t0.0\t178877.27758699632\t424581.2103670635\t9470685.434920633\t27564.084517045456\t0.0\t68316.08745039684\t83400.00447668652\t0.0\t58153.763510664685\t144474.41946924603\t1424719.7924603175\t0.0\t0.0\t44984.337617807534\t475144.3658730159\t108507.60205853176\t83007.32730654762\t0.0\t83981.03370535716\t0.0\t34242.966317894345\t0.0\t29854.664903428824\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t29646.761100260417\t0.0\t0.0\t0.0\t118081.91984126985\t0.0\t32592.69900841346\t86720.41920572917\t0.0\t0.0\t152571.80000000002\t0.0\t87342.69348958334\t0.0\t0.0\t29935.22744140625\t0.0\t0.0\t0.0\t0.0\t33841.54955667162\t33583.98621544471\t0.0\t30602.864388020833\t0.0\t51473.89185267858\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t21959.403428024525\t0.0\t0.0\t0.0\t0.0\t164054.20375457875\t0.0\t34300.02285084707\t0.0\t0.0\t29778.227435325087\t0.0\t67241.27692522321\t0.0\t146305.93179086538\t101036.59263392858\t21652.256227171267\t32429.397868732824\t0.0\t32222.753627232145\t0.0\t0.0\t175021.82620764652\t38369.65066964286\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t22986.03489467076\t0.0\t40652.68815819597\t125281.94421073717\t333543.3009958791\t0.0\t0.0\t0.0\t88068.38630022321\t0.0\t32840.781529017855\t0.0\t142280.7689732143\t26541.65380859375\t0.0\t0.0\t0.0\t42199.84211166437\t78079.77403846155\t0.0\t108447.62866300368\t0.0\t26641.51653001946\t24296.99882669414\t0.0\t17470.76630108173\t22751.907934838597\t0.0\t0.0\t0.0\t26518.350986578527\t40548.65718363667\t0.0\t0.0\t19661.2511033888\t18431.780284288194\t18001.393269328328\t43727.87571900755\t18000.480342158564\t0.0\t0.0\t67230.87055717719\t0.0\t0.0\t0.0\t0.0\t46093.60970409799\t69388.91271749085\t40983.13309867216\t32112.224584334937\t0.0\t24770.567856785143\t22212.35483201694\t19070.327774439105\t154255.92180345696\t0.0\t1063613.3790064103\t31026.94250606165\t225684.52017513735\t0.0\t62285.55141082875\t19884.966638035\t0.0\t17934.41134505685\t19090.488504523906\t19432.625684428418\t19107.323294354297\t0.0\t0.0\t25360.814503205125\t0.0\t203560.85456730766\t60629.850661057695\t41419.44280849359\t0.0\t29693.776392227563\t26134.797225560895\t19277.67814962273\t23161.988882211543\t0.0\t0.0\t40219.91942107372\t0.0\t29817.913211137817\t32708.132211538457\t0.0\t84717.53425480769\t0.0\t27774.176382211535\t0.0\t0.0\t18993.78022335737\t0.0\t0.0\t24053.999774639422\t24988.022135416668\t0.0\t16436.94230433873\t16386.041345214842\t0.0\t0.0\t22073.400265424683\t0.0\t0.0\t0.0\t20138.11379248464\t0.0\t0.0\t46858.108849158656\t0.0\t0.0\t17052.917613636364\t21167.99749599359\t0.0\t34787.16932091346\t23414.47551081731\t37938.5930488782\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t19106.909016927082\t0.0\t0.0\t0.0\t0.0\t0.0\t37461.53106637287\t0.0\t0.0\t14362.037337239584\t0.0\t21314.30626502404\t0.0\t0.0\t71192.1812984108\t0.0\t20811.27083124666\t15141.079609070941\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t15828.400472953695\t23398.634374374\t0.0\t0.0\t0.0\t0.0\t21457.447925013355\t14286.520396175547\t0.0\t0.0\t19027.564023270566\t17211.960837339742\t460295.0809294872\t15702.821449546545\t0.0\t128780.55453725962\t0.0\t0.0\t0.0\t17420.295641776844\t18348.797754323583\t0.0\t0.0\t0.0\t24021.255167643227\t717237.7735293135\t321793.08984375\t32279.772057166465\t40430.64118214142\t16052.60376602564\t196613.67998798075\t59718.0442290999\t0.0\t30108.734554453793\t47967.01162997159\t3177844.6084401705\t0.0\t102904.26472355769\t0.0\t110199.69451121795\t0.0\t15230.836681189903\t22302.9383346688\t988971.0830662394\t0.0\t33641.082888872195\t0.0\t231091.9709869124\t121895.14788661858\t0.0\t59537.79195045406\t0.0\t24667.618235009348\t18404.367871928418\t74641.00673577725\t23476.390441372863\t14867.328322393752\t37019.75827991453\t34291.01029563969\t171580.1926081731\t56541.517594818375\t16201.09990985577\t392976.7027911325\t107441.14918870192\t34247.425743689906\n\\ No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_mz.txt --- a/test-data/peak_matrix_as_mz.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_mz.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,4 +1,4 @@\n-mz\t95.0854867136\t96.0477230462\t97.0647529114\t97.1011384065\t98.9954998691\t99.0804011767\t101.003118017\t101.059284262\t101.059667337\t101.777300408\t101.781524007\t102.127686063\t102.970223555\t103.038951206\t103.075318834\t104.106972509\t105.003234195\t105.090964311\t107.070230246\t107.085062328\t107.085488315\t109.100703053\t109.101137314\t111.08040236\t111.116786045\t112.052301283\t113.059666808\t113.096051485\t114.065677969\t114.066170487\t114.091302909\t115.036557299\t115.075318293\t115.111705216\t116.070599012\t116.985382141\t116.98587154\t117.054583395\t117.090968646\t118.086253653\t119.085485311\t120.980267261\t120.980786531\t121.00756219\t121.064754009\t123.013845316\t123.055288913\t123.116788199\t125.095487802\t125.096051948\t126.021940468\t127.075321735\t127.111706998\t128.010843476\t128.994858336\t129.090369007\t129.090974735\t129.127358602\t130.049222294\t130.049863468\t130.964513436\t130.965138358\t131.009836808\t131.010517825\t131.018942036\t131.070233883\t131.085482301\t131.106615399\t132.074583988\t132.075008963\t132.075567318\t132.076101717\t132.076671348\t132.077202011\t132.077992635\t132.078371418\t132.10124611\t132.101899697\t133.034572295\t133.073124466\t133.073801709\t133.078935658\t133.079460494\t133.080118687\t133.080632528\t133.085244134\t133.08588551\t133.100506766\t133.101138251\t133.105278546\t134.080996946\t134.986830233\t134.996465421\t135.002862414\t135.044024062\t135.079258734\t135.079764229\t135.08038938\t135.08097732\t135.100884718\t135.101532646\t135.116137118\t135.116787748\t136.021508699\t136.04691347\t136.047429382\t136.048119883\t136.048697166\t136.061765976\t136.073251744\t136.083096309\t136.083761924\t136.940051855\t137.029491761\t137.045065286\t137.045773739\t137.056596193\t137.057269511\t137.058997556\t137.059672042\t137.094876372\t137.095391733\t137.096043901\t137.096633067\t137.132444496\t138.091309182\t138.099413241\t139.015603989\t139.036530811\t139.072917036\t139.074630285\t139.075322774\t139.111014214\t139.111701664\t140.066921905\t140.067478979\t140.06819156\t140.068751041\t140.106954463\t140.115061283\t141.015855767\t141.05218138\t141.071577375\t141.087852717\t141.088567109\t141.090252262\t141.090971445\t141.127355825\t142.047430796\t142.086228559\t142.121881522\t142.122604088\t142.158992032\t142.94808538\t143.001525805\t143.085493568\t143.10588682\t143.106624835\t143.988083681\t144.080733504\t144.101942195\t144.980789437\t145.047092142\t145.101135997\t145.122261684\t146.116764318\t146.117593543\t146.165212548\t146.99644084\t147.075026099\t147.07563403\t147.076381496\t147.076979975\t147.080407767\t147.112840746\t147.116791771\t148.002470297\t148.003082516\t148.003895413\t148.004529246\t148.059020674\t148.059628878\t148.060463029\t148.061104039\t148.079812778\t149.002478676\t149.022503043\t149.023281113\t149.044827912\t149.059672206\t149.063819045\t149.09606266\t149.132443185\t149.999720327\t150.975955392\t150.976840465\t152.022107353\t152.106952838\t155.106635915\t156.041293988\t156.04209741\t156.076741027\t156.989754618\t157.045485596\t158.040247352\t158.117532287\t158.921989272\t159.027720801\t159.065165762\t160.133198751\t161.128432541\t162.110690219\t162.111590644\t162.112377858\t162.113089295\t163.045136563\t163.114854206\t163.115822095\t163.148118188\t163.976056014\t163.976865689\t163.977780102\t165.97362311\t165.975937112\t166.086251818\t166.950728597\t167.021727034\t167.104235181\t168.00575923\t169.058369029\t169.122302355\t170.031627109\t170.032608751\t170.117542392\t171.036000371\t171.10155643\t172.03075001\t172.131391412\t172.132189987\t172.133058362\t172.984687975\t173.080840757\t173.132465407\t173.136536346\t174.112454069\t174.89594473\t175.001680018\t175.118963541\t175.148114856\t176.102979229\t177.134608611\t179.128465135\t180.099485034\t181.064781256\t183.135542334\t184.09440398\t186.1488452\t187.125928194\t188.126027407\t188.126982017\t188.127958364\t189.052399827\t189.112130373\t189.131443965\t189.159733638\t191.040098978\t191.104244442\t191.106642836\t191.139020145\t191.143026735\t191.164168196\t193.001987153\t193.107326275\t193.122293797\t193.158657464\t194.112909063\t194.113937225\t194.115013807\t194.162041956\t195.017597191\t195.099164614\t195.118489509\t195.122688638\t195.137953706\t195.174329384\t196.093111731'..b'2.2454280929497\t303.2487892501851\t0.0\t304.26075274414154\t304.263413946466\t0.0\t305.2644117807417\t306.21939353573833\t0.0\t306.26778558943306\t0.0\t0.0\t0.0\t307.04384865040396\t0.0\t308.0472780289569\t308.0910943142905\t0.0\t308.2350224938003\t309.0420613310678\t310.0470257457027\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t316.20374815544324\t0.0\t316.32098996611785\t317.1149878024951\t318.21366995453485\t318.21589535772273\t318.2192200979607\t0.0\t318.2403385631764\t319.2227529716699\t0.0\t0.0\t320.21755434431265\t320.22487153331144\t0.0\t320.2291348247542\t320.2311115977232\t320.23451919578343\t320.2416268032767\t0.0\t320.2556857870354\t320.97481123196434\t0.0\t321.2321970806676\t321.2347868527714\t321.2381769471039\t0.0\t0.0\t322.2295227083509\t322.23311964048435\t322.2417378764105\t322.2506879777181\t0.0\t323.23650546383163\t0.0\t326.9483861937062\t0.0\t328.0672501323285\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t332.0289134980641\t0.0\t0.0\t0.0\t334.2142735427018\t0.0\t334.2506696267976\t334.2716164983125\t0.0\t0.0\t336.2299292681668\t0.0\t336.948764624161\t0.0\t0.0\t338.34173442780923\t0.0\t0.0\t0.0\t0.0\t346.0470335782493\t348.0704273629934\t0.0\t348.26637952643017\t0.0\t350.2540394700982\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t366.2038362161277\t0.0\t0.0\t0.0\t0.0\t368.21938688223435\t0.0\t369.222845410467\t0.0\t0.0\t370.0520506537512\t0.0\t370.2479629378005\t0.0\t371.3264526648029\t372.2062494036983\t372.24504693544145\t372.3298569118878\t0.0\t374.2033355741846\t0.0\t0.0\t376.2972328224594\t377.30065753811886\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t384.2063233850069\t0.0\t385.31698932349127\t386.0258741253333\t386.2217689656134\t0.0\t0.0\t0.0\t387.22526202834104\t0.0\t387.3326381875434\t0.0\t388.21898304617207\t389.2223587330244\t0.0\t0.0\t0.0\t393.3584268881766\t394.2798175006623\t0.0\t395.33763366285575\t0.0\t396.308075518498\t396.3410534271202\t0.0\t398.0202978887236\t398.0328740641803\t0.0\t0.0\t0.0\t399.3577676972736\t400.15720349699797\t0.0\t0.0\t407.29346831002545\t408.0078972418228\t408.0205250147521\t408.30808549442844\t408.95103763826097\t0.0\t0.0\t409.1618234250104\t0.0\t0.0\t0.0\t0.0\t411.3326457168191\t413.3482741972096\t413.37340390336794\t414.00682861920313\t0.0\t415.1568683229497\t416.0842807338833\t423.9817656573423\t424.2818661060397\t0.0\t425.13529841809196\t425.28529256698977\t426.1388817985159\t0.0\t427.1338610703677\t427.14290164258955\t0.0\t429.26274668178\t435.06117265216034\t435.33008376546667\t435.98863850091516\t0.0\t0.0\t443.23352041929456\t0.0\t445.24898581222004\t445.9889561299008\t446.2525112584176\t0.0\t450.3297354540204\t451.96253208177745\t453.06889642925677\t453.1126019762791\t0.0\t0.0\t454.0400532097235\t0.0\t457.04299694940715\t461.33279594351643\t0.0\t461.96280983072137\t0.0\t467.23109072037784\t0.0\t0.0\t469.05531506382346\t0.0\t0.0\t469.4106702512512\t470.01388502294685\t0.0\t471.0611088180543\t471.13283571055706\t0.0\t0.0\t473.0169960599658\t0.0\t0.0\t0.0\t476.2274137358063\t0.0\t0.0\t479.33526094547426\t0.0\t0.0\t483.01734831130517\t483.075303020737\t0.0\t483.9447607022389\t484.31137477942\t484.3239110194841\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t499.9186235963352\t0.0\t0.0\t0.0\t0.0\t0.0\t515.4131788815531\t0.0\t0.0\t516.416626946047\t0.0\t517.3964359302939\t0.0\t0.0\t518.2500043636215\t0.0\t519.2533889865925\t519.295091303549\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t527.1834079165615\t531.4080578267921\t0.0\t0.0\t0.0\t0.0\t532.4397403416552\t533.2497412368048\t0.0\t0.0\t535.5201048124318\t537.3785001815205\t537.3944224174224\t537.5356445639869\t0.0\t538.3983263767831\t0.0\t0.0\t0.0\t539.391034626477\t539.4018918380858\t0.0\t0.0\t0.0\t545.4066244197247\t545.4231344454207\t546.426646660314\t547.4193873428513\t547.4305224389716\t547.4601898937907\t548.2854763694316\t549.2890923754053\t0.0\t550.3602507382593\t553.3488949526943\t553.3676472889318\t0.0\t553.376284114396\t0.0\t553.3885872863792\t0.0\t554.2785621027504\t554.3552283801854\t554.3714784560738\t0.0\t554.3930491845113\t0.0\t555.3665332937006\t555.3743716857266\t0.0\t556.370106746405\t0.0\t557.0736282986242\t557.0950581200691\t557.5019742949225\t558.5053410737896\t559.151249619171\t559.5173862514131\t561.5358083653088\t563.551216499463\t564.5547901082322\t569.3454648973423\t569.3635084067344\t570.3673574121484\t571.3618418833228\n\\ No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_mz_compr.txt --- a/test-data/peak_matrix_as_mz_compr.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_mz_compr.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,9 +1,9 @@\n-mz\tmissing values\ttags_injectionOrder\ttags_classLabel\ttags_replicates\ttags_untyped\t95.0854867136\t96.0477230462\t97.0647529114\t97.1011384065\t98.9954998691\t99.0804011767\t101.003118017\t101.059284262\t101.059667337\t101.777300408\t101.781524007\t102.127686063\t102.970223555\t103.038951206\t103.075318834\t104.106972509\t105.003234195\t105.090964311\t107.070230246\t107.085062328\t107.085488315\t109.100703053\t109.101137314\t111.08040236\t111.116786045\t112.052301283\t113.059666808\t113.096051485\t114.065677969\t114.066170487\t114.091302909\t115.036557299\t115.075318293\t115.111705216\t116.070599012\t116.985382141\t116.98587154\t117.054583395\t117.090968646\t118.086253653\t119.085485311\t120.980267261\t120.980786531\t121.00756219\t121.064754009\t123.013845316\t123.055288913\t123.116788199\t125.095487802\t125.096051948\t126.021940468\t127.075321735\t127.111706998\t128.010843476\t128.994858336\t129.090369007\t129.090974735\t129.127358602\t130.049222294\t130.049863468\t130.964513436\t130.965138358\t131.009836808\t131.010517825\t131.018942036\t131.070233883\t131.085482301\t131.106615399\t132.074583988\t132.075008963\t132.075567318\t132.076101717\t132.076671348\t132.077202011\t132.077992635\t132.078371418\t132.10124611\t132.101899697\t133.034572295\t133.073124466\t133.073801709\t133.078935658\t133.079460494\t133.080118687\t133.080632528\t133.085244134\t133.08588551\t133.100506766\t133.101138251\t133.105278546\t134.080996946\t134.986830233\t134.996465421\t135.002862414\t135.044024062\t135.079258734\t135.079764229\t135.08038938\t135.08097732\t135.100884718\t135.101532646\t135.116137118\t135.116787748\t136.021508699\t136.04691347\t136.047429382\t136.048119883\t136.048697166\t136.061765976\t136.073251744\t136.083096309\t136.083761924\t136.940051855\t137.029491761\t137.045065286\t137.045773739\t137.056596193\t137.057269511\t137.058997556\t137.059672042\t137.094876372\t137.095391733\t137.096043901\t137.096633067\t137.132444496\t138.091309182\t138.099413241\t139.015603989\t139.036530811\t139.072917036\t139.074630285\t139.075322774\t139.111014214\t139.111701664\t140.066921905\t140.067478979\t140.06819156\t140.068751041\t140.106954463\t140.115061283\t141.015855767\t141.05218138\t141.071577375\t141.087852717\t141.088567109\t141.090252262\t141.090971445\t141.127355825\t142.047430796\t142.086228559\t142.121881522\t142.122604088\t142.158992032\t142.94808538\t143.001525805\t143.085493568\t143.10588682\t143.106624835\t143.988083681\t144.080733504\t144.101942195\t144.980789437\t145.047092142\t145.101135997\t145.122261684\t146.116764318\t146.117593543\t146.165212548\t146.99644084\t147.075026099\t147.07563403\t147.076381496\t147.076979975\t147.080407767\t147.112840746\t147.116791771\t148.002470297\t148.003082516\t148.003895413\t148.004529246\t148.059020674\t148.059628878\t148.060463029\t148.061104039\t148.079812778\t149.002478676\t149.022503043\t149.023281113\t149.044827912\t149.059672206\t149.063819045\t149.09606266\t149.132443185\t149.999720327\t150.975955392\t150.976840465\t152.022107353\t152.106952838\t155.106635915\t156.041293988\t156.04209741\t156.076741027\t156.989754618\t157.045485596\t158.040247352\t158.117532287\t158.921989272\t159.027720801\t159.065165762\t160.133198751\t161.128432541\t162.110690219\t162.111590644\t162.112377858\t162.113089295\t163.045136563\t163.114854206\t163.115822095\t163.148118188\t163.976056014\t163.976865689\t163.977780102\t165.97362311\t165.975937112\t166.086251818\t166.950728597\t167.021727034\t167.104235181\t168.00575923\t169.058369029\t169.122302355\t170.031627109\t170.032608751\t170.117542392\t171.036000371\t171.10155643\t172.03075001\t172.131391412\t172.132189987\t172.133058362\t172.984687975\t173.080840757\t173.132465407\t173.136536346\t174.112454069\t174.89594473\t175.001680018\t175.118963541\t175.148114856\t176.102979229\t177.134608611\t179.128465135\t180.099485034\t181.064781256\t183.135542334\t184.09440398\t186.1488452\t187.125928194\t188.126027407\t188.126982017\t188.127958364\t189.052399827\t189.112130373\t189.131443965\t189.159733638\t191.040098978\t191.104244442\t191.106642836\t191.139020145\t191.143026735\t191.164168196\t193.001987153\t193.107326275\t193.122293797\t193.158657464\t194.112909063\t194.113937225\t194.115013807\t194.162041956\t195.017597191\t195'..b'2.2454280929497\t303.2487892501851\t0.0\t304.26075274414154\t304.263413946466\t0.0\t305.2644117807417\t306.21939353573833\t0.0\t306.26778558943306\t0.0\t0.0\t0.0\t307.04384865040396\t0.0\t308.0472780289569\t308.0910943142905\t0.0\t308.2350224938003\t309.0420613310678\t310.0470257457027\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t316.20374815544324\t0.0\t316.32098996611785\t317.1149878024951\t318.21366995453485\t318.21589535772273\t318.2192200979607\t0.0\t318.2403385631764\t319.2227529716699\t0.0\t0.0\t320.21755434431265\t320.22487153331144\t0.0\t320.2291348247542\t320.2311115977232\t320.23451919578343\t320.2416268032767\t0.0\t320.2556857870354\t320.97481123196434\t0.0\t321.2321970806676\t321.2347868527714\t321.2381769471039\t0.0\t0.0\t322.2295227083509\t322.23311964048435\t322.2417378764105\t322.2506879777181\t0.0\t323.23650546383163\t0.0\t326.9483861937062\t0.0\t328.0672501323285\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t332.0289134980641\t0.0\t0.0\t0.0\t334.2142735427018\t0.0\t334.2506696267976\t334.2716164983125\t0.0\t0.0\t336.2299292681668\t0.0\t336.948764624161\t0.0\t0.0\t338.34173442780923\t0.0\t0.0\t0.0\t0.0\t346.0470335782493\t348.0704273629934\t0.0\t348.26637952643017\t0.0\t350.2540394700982\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t366.2038362161277\t0.0\t0.0\t0.0\t0.0\t368.21938688223435\t0.0\t369.222845410467\t0.0\t0.0\t370.0520506537512\t0.0\t370.2479629378005\t0.0\t371.3264526648029\t372.2062494036983\t372.24504693544145\t372.3298569118878\t0.0\t374.2033355741846\t0.0\t0.0\t376.2972328224594\t377.30065753811886\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t384.2063233850069\t0.0\t385.31698932349127\t386.0258741253333\t386.2217689656134\t0.0\t0.0\t0.0\t387.22526202834104\t0.0\t387.3326381875434\t0.0\t388.21898304617207\t389.2223587330244\t0.0\t0.0\t0.0\t393.3584268881766\t394.2798175006623\t0.0\t395.33763366285575\t0.0\t396.308075518498\t396.3410534271202\t0.0\t398.0202978887236\t398.0328740641803\t0.0\t0.0\t0.0\t399.3577676972736\t400.15720349699797\t0.0\t0.0\t407.29346831002545\t408.0078972418228\t408.0205250147521\t408.30808549442844\t408.95103763826097\t0.0\t0.0\t409.1618234250104\t0.0\t0.0\t0.0\t0.0\t411.3326457168191\t413.3482741972096\t413.37340390336794\t414.00682861920313\t0.0\t415.1568683229497\t416.0842807338833\t423.9817656573423\t424.2818661060397\t0.0\t425.13529841809196\t425.28529256698977\t426.1388817985159\t0.0\t427.1338610703677\t427.14290164258955\t0.0\t429.26274668178\t435.06117265216034\t435.33008376546667\t435.98863850091516\t0.0\t0.0\t443.23352041929456\t0.0\t445.24898581222004\t445.9889561299008\t446.2525112584176\t0.0\t450.3297354540204\t451.96253208177745\t453.06889642925677\t453.1126019762791\t0.0\t0.0\t454.0400532097235\t0.0\t457.04299694940715\t461.33279594351643\t0.0\t461.96280983072137\t0.0\t467.23109072037784\t0.0\t0.0\t469.05531506382346\t0.0\t0.0\t469.4106702512512\t470.01388502294685\t0.0\t471.0611088180543\t471.13283571055706\t0.0\t0.0\t473.0169960599658\t0.0\t0.0\t0.0\t476.2274137358063\t0.0\t0.0\t479.33526094547426\t0.0\t0.0\t483.01734831130517\t483.075303020737\t0.0\t483.9447607022389\t484.31137477942\t484.3239110194841\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t499.9186235963352\t0.0\t0.0\t0.0\t0.0\t0.0\t515.4131788815531\t0.0\t0.0\t516.416626946047\t0.0\t517.3964359302939\t0.0\t0.0\t518.2500043636215\t0.0\t519.2533889865925\t519.295091303549\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t527.1834079165615\t531.4080578267921\t0.0\t0.0\t0.0\t0.0\t532.4397403416552\t533.2497412368048\t0.0\t0.0\t535.5201048124318\t537.3785001815205\t537.3944224174224\t537.5356445639869\t0.0\t538.3983263767831\t0.0\t0.0\t0.0\t539.391034626477\t539.4018918380858\t0.0\t0.0\t0.0\t545.4066244197247\t545.4231344454207\t546.426646660314\t547.4193873428513\t547.4305224389716\t547.4601898937907\t548.2854763694316\t549.2890923754053\t0.0\t550.3602507382593\t553.3488949526943\t553.3676472889318\t0.0\t553.376284114396\t0.0\t553.3885872863792\t0.0\t554.2785621027504\t554.3552283801854\t554.3714784560738\t0.0\t554.3930491845113\t0.0\t555.3665332937006\t555.3743716857266\t0.0\t556.370106746405\t0.0\t557.0736282986242\t557.0950581200691\t557.5019742949225\t558.5053410737896\t559.151249619171\t559.5173862514131\t561.5358083653088\t563.551216499463\t564.5547901082322\t569.3454648973423\t569.3635084067344\t570.3673574121484\t571.3618418833228\n\\ No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_as_t.txt --- a/test-data/peak_matrix_as_t.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_as_t.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,894 +1,894 @@\n mz\tbatch04_B02_rep01_301_2_302_3_303\tbatch04_QC17_rep01_262_2_263_3_264\tbatch04_S01_rep01_247_2_248_3_249\n-95.0854867136\t8190.6069987\t0.0\t0.0\n-96.0477230462\t5827.43671203\t0.0\t0.0\n-97.0647529114\t5479.02718099\t0.0\t0.0\n-97.1011384065\t8035.89596354\t0.0\t0.0\n-98.9954998691\t0.0\t84070.4861979\t75661.9152344\n-99.0804011767\t11309.8386068\t0.0\t0.0\n-101.003118017\t22682.028125\t0.0\t0.0\n-101.059284262\t7456.7641276\t0.0\t0.0\n-101.059667337\t33465.2429688\t0.0\t0.0\n-101.777300408\t0.0\t0.0\t32426.2638672\n-101.781524007\t0.0\t40012.0361328\t0.0\n-102.127686063\t5762.61989791\t0.0\t0.0\n-102.970223555\t17487.0717773\t0.0\t0.0\n-103.038951206\t0.0\t0.0\t37153.853125\n-103.075318834\t5707.61730479\t0.0\t0.0\n-104.106972509\t0.0\t32634.3841363\t29157.5138579\n-105.003234195\t5455.23701172\t0.0\t0.0\n-105.090964311\t5622.83288574\t0.0\t0.0\n-107.070230246\t7686.31767578\t0.0\t0.0\n-107.085062328\t5948.62558542\t0.0\t0.0\n-107.085488315\t28548.9296224\t0.0\t0.0\n-109.100703053\t7675.64342448\t0.0\t0.0\n-109.101137314\t36014.0837239\t0.0\t0.0\n-111.08040236\t17066.1788086\t0.0\t0.0\n-111.116786045\t7945.55084635\t0.0\t0.0\n-112.052301283\t0.0\t142847.610156\t69397.7929688\n-113.059666808\t10338.9371908\t0.0\t0.0\n-113.096051485\t6042.76516159\t0.0\t0.0\n-114.065677969\t8662.26790364\t0.0\t0.0\n-114.066170487\t45644.9984375\t60988.8873698\t47829.8971354\n-114.091302909\t7528.06638997\t0.0\t0.0\n-115.036557299\t0.0\t32439.7931785\t0.0\n-115.075318293\t20564.2089193\t0.0\t0.0\n-115.111705216\t6061.08858869\t0.0\t0.0\n-116.070599012\t0.0\t29389.4007161\t0.0\n-116.985382141\t9372.89920246\t0.0\t0.0\n-116.98587154\t45836.8710938\t0.0\t0.0\n-117.054583395\t8476.81401367\t0.0\t0.0\n-117.090968646\t6084.89666134\t0.0\t0.0\n-118.086253653\t0.0\t306928.140625\t171352.920833\n-119.085485311\t11283.0052083\t0.0\t0.0\n-120.980267261\t10965.2244303\t0.0\t0.0\n-120.980786531\t53065.9088542\t0.0\t0.0\n-121.00756219\t8099.29427084\t0.0\t0.0\n-121.064754009\t5450.27197472\t0.0\t0.0\n-123.013845316\t0.0\t36864.595638\t33188.405136\n-123.055288913\t0.0\t30316.1971499\t0.0\n-123.116788199\t5609.84969308\t0.0\t0.0\n-125.095487802\t8350.21233724\t0.0\t0.0\n-125.096051948\t42779.0647136\t0.0\t0.0\n-126.021940468\t0.0\t0.0\t31275.19734\n-127.075321735\t8856.82892253\t0.0\t0.0\n-127.111706998\t18657.9030274\t0.0\t0.0\n-128.010843476\t0.0\t42811.5641927\t32625.4074508\n-128.994858336\t0.0\t49864.1898438\t47105.5606771\n-129.090369007\t5180.97389323\t0.0\t0.0\n-129.090974735\t20623.5201172\t0.0\t0.0\n-129.127358602\t7140.38452962\t0.0\t0.0\n-130.049222294\t0.0\t0.0\t31015.4951823\n-130.049863468\t16127.744694\t112985.422135\t108295.860937\n-130.964513436\t6045.67398749\t0.0\t0.0\n-130.965138358\t24847.1089844\t0.0\t0.0\n-131.009836808\t0.0\t33371.2676866\t32450.8670573\n-131.010517825\t0.0\t128772.124479\t101834.059896\n-131.018942036\t0.0\t44018.2648438\t45483.2532552\n-131.070233883\t10911.7993002\t0.0\t0.0\n-131.085482301\t6853.76306966\t0.0\t0.0\n-131.106615399\t10079.4666992\t0.0\t0.0\n-132.074583988\t0.0\t27739.8258789\t37785.3966146\n-132.075008963\t0.0\t62363.3053385\t87564.9338542\n-132.075567318\t0.0\t325311.560417\t449483.561458\n-132.076101717\t0.0\t1535665.93333\t2035922.99167\n-132.076671348\t0.0\t15548107.2333\t20506869.8\n-132.077202011\t0.0\t1750115.125\t2360257.82083\n-132.077992635\t0.0\t39382.7370877\t51068.0911459\n-132.078371418\t0.0\t0.0\t30479.0742839\n-132.10124611\t0.0\t83486.1335937\t80324.7497396\n-132.101899697\t6129.35201099\t288180.432292\t275370.386979\n-133.034572295\t7614.33234049\t44483.7286133\t44444.6647425\n-133.073124466\t0.0\t29307.8091724\t36743.0329427\n-133.073801709\t0.0\t105822.946875\t126032.773438\n-133.078935658\t0.0\t34162.8904948\t40203.8609375\n-133.079460494\t0.0\t116901.78776\t148157.292969\n-133.080118687\t0.0\t439740.420833\t571837.39375\n-133.080632528\t0.0\t37687.7088867\t53255.8532986\n-133.085244134\t6840.78343099\t0.0\t0.0\n-133.08588551\t26669.2892578\t0.0\t0.0\n-133.100506766\t5540.7635905\t0.0\t0.0\n-133.101138251\t19350.416862\t0.0\t0.0\n-133.105278546\t0.0\t28100.9948381\t0.0\n-134.080996946\t0.0\t47718.0498698\t61401.8567708\n-134.986830233\t16360.09375\t0.0\t0.0\n-134.996465421\t11296.1357096\t31806.4353515\t0.0\n-135.002862414\t0.0\t79430.0821614\t40844.759375\n-135.044024062\t10145.9247396\t0.0\t0.0\n-135.079258734\t13046.4482096\t0.0\t'..b'\t0.0\n+519.2533593657986\t0.0\t16678.23872988448\t20811.27083124666\n+519.295091303549\t0.0\t0.0\t15141.079609070941\n+521.3567422337287\t35557.45920138889\t0.0\t0.0\n+521.3930369579617\t28300.774906517094\t0.0\t0.0\n+523.3511010700378\t0.0\t9986.544855291193\t0.0\n+523.3723462563099\t63877.14324586004\t0.0\t0.0\n+523.4087045073669\t20595.888173729483\t0.0\t0.0\n+524.375718769785\t19304.667643229164\t0.0\t0.0\n+525.3516304140425\t27166.987546741453\t0.0\t0.0\n+525.3877234916139\t0.0\t14686.109533587072\t0.0\n+527.18339885305\t0.0\t16111.087156116453\t15828.400472953695\n+531.4080777334814\t136429.53525641025\t0.0\t23398.6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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_hdf5_to_txt_comprehensive_snr.txt --- a/test-data/peak_matrix_hdf5_to_txt_comprehensive_snr.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_hdf5_to_txt_comprehensive_snr.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,11 +1,11 @@\n-mz\tmissing values\ttags_classLabel\ttags_untyped\t95.0854867136\t96.0477230462\t97.0647529114\t97.1011384065\t98.9954998691\t99.0804011767\t101.003118017\t101.059284262\t101.059667337\t101.777300408\t101.781524007\t102.127686063\t102.970223555\t103.038951206\t103.075318834\t104.106972509\t105.003234195\t105.090964311\t107.070230246\t107.085062328\t107.085488315\t109.100703053\t109.101137314\t111.08040236\t111.116786045\t112.052301283\t113.059666808\t113.096051485\t114.065677969\t114.066170487\t114.091302909\t115.036557299\t115.075318293\t115.111705216\t116.070599012\t116.985382141\t116.98587154\t117.054583395\t117.090968646\t118.086253653\t119.085485311\t120.980267261\t120.980786531\t121.00756219\t121.064754009\t123.013845316\t123.055288913\t123.116788199\t125.095487802\t125.096051948\t126.021940468\t127.075321735\t127.111706998\t128.010843476\t128.994858336\t129.090369007\t129.090974735\t129.127358602\t130.049222294\t130.049863468\t130.964513436\t130.965138358\t131.009836808\t131.010517825\t131.018942036\t131.070233883\t131.085482301\t131.106615399\t132.074583988\t132.075008963\t132.075567318\t132.076101717\t132.076671348\t132.077202011\t132.077992635\t132.078371418\t132.10124611\t132.101899697\t133.034572295\t133.073124466\t133.073801709\t133.078935658\t133.079460494\t133.080118687\t133.080632528\t133.085244134\t133.08588551\t133.100506766\t133.101138251\t133.105278546\t134.080996946\t134.986830233\t134.996465421\t135.002862414\t135.044024062\t135.079258734\t135.079764229\t135.08038938\t135.08097732\t135.100884718\t135.101532646\t135.116137118\t135.116787748\t136.021508699\t136.04691347\t136.047429382\t136.048119883\t136.048697166\t136.061765976\t136.073251744\t136.083096309\t136.083761924\t136.940051855\t137.029491761\t137.045065286\t137.045773739\t137.056596193\t137.057269511\t137.058997556\t137.059672042\t137.094876372\t137.095391733\t137.096043901\t137.096633067\t137.132444496\t138.091309182\t138.099413241\t139.015603989\t139.036530811\t139.072917036\t139.074630285\t139.075322774\t139.111014214\t139.111701664\t140.066921905\t140.067478979\t140.06819156\t140.068751041\t140.106954463\t140.115061283\t141.015855767\t141.05218138\t141.071577375\t141.087852717\t141.088567109\t141.090252262\t141.090971445\t141.127355825\t142.047430796\t142.086228559\t142.121881522\t142.122604088\t142.158992032\t142.94808538\t143.001525805\t143.085493568\t143.10588682\t143.106624835\t143.988083681\t144.080733504\t144.101942195\t144.980789437\t145.047092142\t145.101135997\t145.122261684\t146.116764318\t146.117593543\t146.165212548\t146.99644084\t147.075026099\t147.07563403\t147.076381496\t147.076979975\t147.080407767\t147.112840746\t147.116791771\t148.002470297\t148.003082516\t148.003895413\t148.004529246\t148.059020674\t148.059628878\t148.060463029\t148.061104039\t148.079812778\t149.002478676\t149.022503043\t149.023281113\t149.044827912\t149.059672206\t149.063819045\t149.09606266\t149.132443185\t149.999720327\t150.975955392\t150.976840465\t152.022107353\t152.106952838\t155.106635915\t156.041293988\t156.04209741\t156.076741027\t156.989754618\t157.045485596\t158.040247352\t158.117532287\t158.921989272\t159.027720801\t159.065165762\t160.133198751\t161.128432541\t162.110690219\t162.111590644\t162.112377858\t162.113089295\t163.045136563\t163.114854206\t163.115822095\t163.148118188\t163.976056014\t163.976865689\t163.977780102\t165.97362311\t165.975937112\t166.086251818\t166.950728597\t167.021727034\t167.104235181\t168.00575923\t169.058369029\t169.122302355\t170.031627109\t170.032608751\t170.117542392\t171.036000371\t171.10155643\t172.03075001\t172.131391412\t172.132189987\t172.133058362\t172.984687975\t173.080840757\t173.132465407\t173.136536346\t174.112454069\t174.89594473\t175.001680018\t175.118963541\t175.148114856\t176.102979229\t177.134608611\t179.128465135\t180.099485034\t181.064781256\t183.135542334\t184.09440398\t186.1488452\t187.125928194\t188.126027407\t188.126982017\t188.127958364\t189.052399827\t189.112130373\t189.131443965\t189.159733638\t191.040098978\t191.104244442\t191.106642836\t191.139020145\t191.143026735\t191.164168196\t193.001987153\t193.107326275\t193.122293797\t193.158657464\t194.112909063\t194.113937225\t194.115013807\t194.162041956\t195.017597191\t195.099164614\t195.118489509\t195.12268'..b'3666416\t0.0\t137.34093316877787\t16.828676369044985\t0.0\t11.901187409056126\t0.0\t0.0\t0.0\t220.24146495745495\t0.0\t22.09430838853324\t30.024820758808584\t0.0\t11.403876362880258\t16.170785108828955\t15.862493269798813\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t42.28732580139026\t0.0\t28.35583372550846\t13.52399702995943\t13.875583804252981\t51.33591276439305\t395.2946071417642\t0.0\t15.312032908878846\t68.84312568682064\t0.0\t0.0\t28.643986350999295\t12.539925503667755\t0.0\t68.78821666313947\t162.61987276820696\t3630.999610028613\t10.85347396681999\t0.0\t26.203836664063488\t31.991042660590484\t0.0\t22.302534162593954\t55.450056633369876\t546.0755933641905\t0.0\t0.0\t17.262464375470234\t182.0840733025534\t41.59250978520138\t31.80990575010578\t0.0\t32.195811531274494\t0.0\t13.157541934264836\t0.0\t11.590697418912091\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t11.395825193240068\t0.0\t0.0\t0.0\t45.26159311145779\t0.0\t12.5774848759909\t33.34901826203547\t0.0\t0.0\t58.49763388576406\t0.0\t33.46273357461692\t0.0\t0.0\t11.399683243945132\t0.0\t0.0\t0.0\t0.0\t12.998941237893646\t13.038885147447058\t0.0\t11.789231109623302\t0.0\t19.692093354073375\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t13.509903069259614\t0.0\t0.0\t0.0\t0.0\t100.79900658194903\t0.0\t21.08013837227028\t0.0\t0.0\t18.311317666309577\t0.0\t40.50693032677306\t0.0\t89.9265129734\t60.722086960287996\t13.112637772886712\t19.927794239633396\t0.0\t19.379858782428798\t0.0\t0.0\t106.53471945494805\t23.37536311599015\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t13.778879381433155\t0.0\t24.94875107139001\t76.69939647108087\t200.49225230573367\t0.0\t0.0\t0.0\t52.955441854248264\t0.0\t20.146227210581724\t0.0\t85.4541569952185\t15.950416745400759\t0.0\t0.0\t0.0\t25.95520076338325\t47.78644233041623\t0.0\t66.62160077707276\t0.0\t16.367025217339794\t14.938763682793313\t0.0\t11.053250314186721\t13.96687274438378\t0.0\t0.0\t0.0\t16.275711072024162\t24.940088941581887\t0.0\t0.0\t12.449056985776865\t11.386196899968327\t11.301292413856123\t26.389820981087126\t10.966578884751044\t0.0\t0.0\t41.01850048831843\t0.0\t0.0\t0.0\t0.0\t28.28163644567513\t42.54436534925234\t25.129361356450953\t19.673067093092286\t0.0\t15.237082099161327\t13.63603576582579\t11.679575749048363\t93.23941825083688\t0.0\t650.3651900055743\t18.777507029959892\t138.035814562545\t0.0\t38.08176346730567\t12.20169222371279\t0.0\t11.072126862907117\t12.332908862621167\t12.573028375980826\t12.365268984548704\t0.0\t0.0\t16.389585223203394\t0.0\t131.63761137189343\t39.203173988624656\t26.770098716399783\t0.0\t19.18873858933684\t16.883683220626057\t12.473443374829642\t14.97075981434991\t0.0\t0.0\t25.978261386245816\t0.0\t19.270181242818552\t21.128630855630842\t0.0\t54.76136776189306\t0.0\t17.947698321303122\t0.0\t0.0\t12.273256721108003\t0.0\t0.0\t15.192120491000578\t16.121940831468994\t0.0\t10.842887794531201\t10.779458070333465\t0.0\t0.0\t14.269095400374445\t0.0\t0.0\t0.0\t12.98590780483278\t0.0\t0.0\t30.209851418905806\t0.0\t0.0\t11.101477188198253\t13.687328272431008\t0.0\t22.461615744812274\t15.150512516777974\t24.53821393065536\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t12.351918532966984\t0.0\t0.0\t0.0\t0.0\t0.0\t29.482336913094297\t0.0\t0.0\t11.629655708058502\t0.0\t16.372367422051937\t0.0\t0.0\t55.74055916007458\t0.0\t16.286049449096613\t11.986634733781486\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t12.412335455408789\t18.16236751181283\t0.0\t0.0\t0.0\t0.0\t16.84795082510392\t11.25626577802412\t0.0\t0.0\t14.934107586586967\t13.746764052350379\t361.9198942183122\t12.307163015656888\t0.0\t101.20211020395463\t0.0\t0.0\t0.0\t13.9244620990043\t14.379311496366498\t0.0\t0.0\t0.0\t18.712510524787668\t552.476527126291\t247.71627501660913\t24.887139813389773\t31.139741684825154\t12.576955129002753\t153.7884429505165\t46.70596168901866\t0.0\t23.647983502944854\t37.75444408713959\t2497.7825988364466\t0.0\t82.13199686979547\t0.0\t85.64082369930838\t0.0\t11.99386035824214\t17.502397199854265\t777.6885047154927\t0.0\t26.14628478540792\t0.0\t181.7680519611231\t95.84847856691711\t0.0\t46.76710816318723\t0.0\t19.32557966458393\t14.433467449312426\t58.49650791921823\t18.402752277063847\t11.59975438288337\t28.97393496319255\t26.89984752142253\t134.53842462268452\t44.317199162428295\t12.611641741895632\t306.0211220254601\t83.72515304002712\t26.610237146597008\n\\ No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_hdf5_to_txt_intensity.txt --- a/test-data/peak_matrix_hdf5_to_txt_intensity.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_hdf5_to_txt_intensity.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,897 +1,899 @@\n mz\tpresent\toccurrence\tpurity\trsd_all\tblank_flag\tfraction_flag\tflags\tbatch04_B02_rep01_301_2_302_3_303\tbatch04_QC17_rep01_262_2_263_3_264\tbatch04_S01_rep01_247_2_248_3_249\n missing values\t\t\t\t\t\t\t\t231\t0\t0\n tags_classLabel\t\t\t\t\t\t\t\tblank\tQC\tsample\n+tags_injectionOrder\t\t\t\t\t\t\t\t1\t4\t7\n+tags_replicates\t\t\t\t\t\t\t\t1-2-3\t1-2-3\t1-2-3\n 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_hdf5_to_txt_mz.txt --- a/test-data/peak_matrix_hdf5_to_txt_mz.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_hdf5_to_txt_mz.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,4 +1,4 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No newline at end of file\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/peak_matrix_hdf5_to_txt_snr.txt --- a/test-data/peak_matrix_hdf5_to_txt_snr.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/peak_matrix_hdf5_to_txt_snr.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| b'@@ -1,4 +1,4 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No newline at end of file\n' |
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| [ |
| b'@@ -1,73 +1,73 @@\n filename\tevent\tscans\tpeaks\tmedian_rsd\n-batch04_B02_rep01_301.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t125\t8.16474487133\n-batch04_B02_rep01_301.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t10\t118\t7.91689453929\n-batch04_B02_rep01_301.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t66\t7.68607124086\n-batch04_B02_rep01_301.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t14\t59\t7.3571823389\n-batch04_B02_rep01_301.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t14\t38\t7.81073302387\n-batch04_B02_rep01_301.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t12\t31\t7.11304069203\n-batch04_B02_rep01_301.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t14\t45\t6.30005138853\n-batch04_B02_rep01_301.mzML\tSIM-Stitch\tNA\t482\t7.76858437374\n-batch04_B02_rep02_302.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t128\t8.07600991574\n-batch04_B02_rep02_302.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t10\t125\t8.03864926779\n-batch04_B02_rep02_302.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t65\t7.44888873374\n-batch04_B02_rep02_302.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t14\t61\t6.29657260707\n-batch04_B02_rep02_302.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t14\t47\t7.01271931319\n-batch04_B02_rep02_302.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t12\t31\t7.3500419991\n-batch04_B02_rep02_302.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t14\t43\t7.37566447385\n-batch04_B02_rep02_302.mzML\tSIM-Stitch\tNA\t500\t7.68715459068\n-batch04_B02_rep03_303.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t123\t9.16935154458\n-batch04_B02_rep03_303.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t10\t118\t7.55444375891\n-batch04_B02_rep03_303.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t15\t66\t7.78351619427\n-batch04_B02_rep03_303.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t14\t57\t6.27056997549\n-batch04_B02_rep03_303.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t13\t44\t8.20380544323\n-batch04_B02_rep03_303.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t12\t32\t8.26327800306\n-batch04_B02_rep03_303.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t14\t45\t8.21592686599\n-batch04_B02_rep03_303.mzML\tSIM-Stitch\tNA\t485\t8.03552677192\n-batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t79\t7.03196696794\n-batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t11\t80\t7.76766561352\n-batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t61\t8.15363335888\n-batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t14\t54\t6.06465919921\n-batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t13\t38\t6.24970496714\n-batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t13\t19\t7.42363265295\n-batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t13\t38\t7.08865209918\n-batch04_QC17_rep01_262.mzML\tSIM-Stitch\tNA\t369\t7.18546096997\n-batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t77\t7.67971252743\n-batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t11\t76\t7.40959870023\n-batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t61\t8.07007716689\n-batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t15\t53\t6.56434715809\n-batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t13\t43\t6.01206175751\n-batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t13\t19\t6.89479622473\n-batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t13\t41\t6.82339923038\n-batch04_QC17_rep02_263.mzML\tSIM-Stitch\tNA\t370\t7.32153403689\n-batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t76\t7.06684475755\n-batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t11\t77\t7.70812724744\n-batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t62\t7.27381932537\n-batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t14\t56\t6.85168250471\n-batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t13\t44\t8.1369518449\n-batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t13\t22\t9.04310387911\n-batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t13\t44\t8.17119973043\n-batch04_Q'..b'batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t61\t8.153633358875439\n+batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t14\t54\t6.064659199205902\n+batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t13\t38\t6.249704967143267\n+batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t13\t19\t7.423632652950013\n+batch04_QC17_rep01_262.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t13\t38\t7.08865209918093\n+batch04_QC17_rep01_262.mzML\tSIM-Stitch\tNA\t369\t7.1854609699699745\n+batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t77\t7.679712527427614\n+batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t11\t76\t7.4095987002251995\n+batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t61\t8.070077166892615\n+batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t15\t53\t6.56434715809076\n+batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t13\t43\t6.0120617575086035\n+batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t13\t19\t6.894796224726954\n+batch04_QC17_rep02_263.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t13\t41\t6.823399230382235\n+batch04_QC17_rep02_263.mzML\tSIM-Stitch\tNA\t370\t7.3215340368881066\n+batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t76\t7.066844757552882\n+batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t11\t77\t7.708127247443593\n+batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t62\t7.273819325368941\n+batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t14\t56\t6.85168250470795\n+batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t13\t44\t8.136951844903859\n+batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t13\t22\t9.043103879106212\n+batch04_QC17_rep03_264.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t13\t44\t8.17119973043174\n+batch04_QC17_rep03_264.mzML\tSIM-Stitch\tNA\t381\t7.638539899322612\n+batch04_S01_rep01_247.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t67\t6.94493393729959\n+batch04_S01_rep01_247.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t12\t74\t7.565621413380442\n+batch04_S01_rep01_247.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t63\t7.250184527315313\n+batch04_S01_rep01_247.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t15\t51\t6.834026481611651\n+batch04_S01_rep01_247.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t13\t46\t6.8631168803092875\n+batch04_S01_rep01_247.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t13\t30\t7.5643366272894745\n+batch04_S01_rep01_247.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t14\t47\t7.383285889388576\n+batch04_S01_rep01_247.mzML\tSIM-Stitch\tNA\t378\t7.204818271465472\n+batch04_S01_rep02_248.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t68\t7.6140232663257965\n+batch04_S01_rep02_248.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t11\t74\t6.913828093334823\n+batch04_S01_rep02_248.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t15\t63\t7.810206749993205\n+batch04_S01_rep02_248.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t14\t52\t6.671167067945765\n+batch04_S01_rep02_248.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t14\t49\t7.47235757298909\n+batch04_S01_rep02_248.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t13\t29\t9.180929326732146\n+batch04_S01_rep02_248.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t13\t50\t7.4974332114539\n+batch04_S01_rep02_248.mzML\tSIM-Stitch\tNA\t385\t7.447728173693162\n+batch04_S01_rep03_249.mzML\tFTMS + p ESI w SIM ms [70.00-170.00]\t10\t70\t8.140596594185261\n+batch04_S01_rep03_249.mzML\tFTMS + p ESI w SIM ms [140.00-240.00]\t11\t72\t6.7023463423858916\n+batch04_S01_rep03_249.mzML\tFTMS + p ESI w SIM ms [210.00-310.00]\t14\t60\t8.312209996466285\n+batch04_S01_rep03_249.mzML\tFTMS + p ESI w SIM ms [280.00-380.00]\t15\t51\t6.643019115940489\n+batch04_S01_rep03_249.mzML\tFTMS + p ESI w SIM ms [350.00-450.00]\t14\t48\t6.599696065499092\n+batch04_S01_rep03_249.mzML\tFTMS + p ESI w SIM ms [420.00-520.00]\t13\t30\t7.38454762189305\n+batch04_S01_rep03_249.mzML\tFTMS + p ESI w SIM ms [490.00-590.00]\t13\t50\t9.086547438353602\n+batch04_S01_rep03_249.mzML\tSIM-Stitch\tNA\t381\t7.563062708333447\n' |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/report_pls_02.xt --- a/test-data/report_pls_02.xt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/report_pls_02.xt Tue Apr 28 17:21:19 2020 -0400 |
| [ |
| @@ -1,25 +1,25 @@ filename event scans peaks median_rsd -batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [70.00-170.00] 10 62 9.10679576511 -batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [140.00-240.00] 11 66 8.37633825047 -batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [210.00-310.00] 14 30 13.8609519301 -batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [280.00-380.00] 14 43 11.9950166441 -batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [350.00-450.00] 13 32 10.1868114169 -batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [420.00-520.00] 12 15 11.2326559481 -batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [490.00-590.00] 13 24 14.1641211658 -batch04_QC18_rep01_280.mzML SIM-Stitch NA 272 10.8339327639 -batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [70.00-170.00] 10 56 10.022274693 -batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [140.00-240.00] 11 47 16.5074895025 -batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [210.00-310.00] 14 47 10.32312253 -batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [280.00-380.00] 14 46 7.96958465718 -batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [350.00-450.00] 14 30 8.39097430939 -batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [420.00-520.00] 12 16 9.67349503755 -batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [490.00-590.00] 12 27 9.46664767552 -batch04_QC18_rep02_281.mzML SIM-Stitch NA 269 10.0625229083 -batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [70.00-170.00] 10 69 7.5232876329 -batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [140.00-240.00] 11 71 7.71867980771 -batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [210.00-310.00] 14 50 7.01093076419 -batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [280.00-380.00] 14 49 7.24728641458 -batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [350.00-450.00] 14 39 8.26255528557 -batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [420.00-520.00] 13 20 8.48394726745 -batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [490.00-590.00] 13 41 5.46125101547 -batch04_QC18_rep03_282.mzML SIM-Stitch NA 339 7.33323994646 +batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [70.00-170.00] 10 62 9.106795765105987 +batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [140.00-240.00] 11 66 8.376338250469699 +batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [210.00-310.00] 14 30 13.860951930094206 +batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [280.00-380.00] 14 43 11.995016644120462 +batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [350.00-450.00] 13 32 10.18681141686221 +batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [420.00-520.00] 12 15 11.232655948051354 +batch04_QC18_rep01_280.mzML FTMS + p ESI w SIM ms [490.00-590.00] 13 24 14.164121165835418 +batch04_QC18_rep01_280.mzML SIM-Stitch NA 272 10.833932763925075 +batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [70.00-170.00] 10 56 10.02227469296428 +batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [140.00-240.00] 11 47 16.50748950248718 +batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [210.00-310.00] 14 47 10.323122529981012 +batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [280.00-380.00] 14 46 7.969584657178587 +batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [350.00-450.00] 14 30 8.390974309393076 +batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [420.00-520.00] 12 16 9.67349503755467 +batch04_QC18_rep02_281.mzML FTMS + p ESI w SIM ms [490.00-590.00] 12 27 9.466647675517853 +batch04_QC18_rep02_281.mzML SIM-Stitch NA 269 10.06252290827951 +batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [70.00-170.00] 10 69 7.52328763290241 +batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [140.00-240.00] 11 71 7.905522565392167 +batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [210.00-310.00] 14 50 7.010930764188746 +batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [280.00-380.00] 14 49 7.247286414579351 +batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [350.00-450.00] 14 39 8.26255528557101 +batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [420.00-520.00] 13 20 8.483947267451931 +batch04_QC18_rep03_282.mzML FTMS + p ESI w SIM ms [490.00-590.00] 13 41 5.4612510154689105 +batch04_QC18_rep03_282.mzML SIM-Stitch NA 339 7.428907429907003 |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/report_pls_rf_01.txt --- a/test-data/report_pls_rf_01.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/report_pls_rf_01.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| @@ -1,4 +1,4 @@ name peaks peaks_3oo3 median_rsd_3oo3 -batch04_B02_rep01_301_2_302_3_303 487 421 12.3353334905 -batch04_QC17_rep01_262_2_263_3_264 364 321 7.90853836608 -batch04_S01_rep01_247_2_248_3_249 383 331 5.34421558583 +batch04_B02_rep01_301_2_302_3_303 487 421 12.335333490423352 +batch04_QC17_rep01_262_2_263_3_264 364 321 7.908538366075825 +batch04_S01_rep01_247_2_248_3_249 383 331 5.344215585775828 |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/report_pls_rf_02.txt --- a/test-data/report_pls_rf_02.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/report_pls_rf_02.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| @@ -1,4 +1,2 @@ name peaks peaks_3oo3 median_rsd_3oo3 -batch04_B02_rep01_301_2_302_3_303 487 421 12.3353334905 -batch04_QC17_rep01_262_2_263_3_264 364 321 7.90853836608 -batch04_S01_rep01_247_2_248_3_249 383 331 5.34421558583 +batch04_QC17_rep01_262_2_263_3_264 15 15 8.602469347435797 |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/report_pls_rf_03.txt --- a/test-data/report_pls_rf_03.txt Sat Apr 11 16:46:21 2020 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| @@ -1,2 +0,0 @@ -name peaks peaks_3oo3 median_rsd_3oo3 -batch04_QC17_rep01_262_2_263_3_264 15 15 8.60246934744 |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/sample_list_after_bf.txt --- a/test-data/sample_list_after_bf.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/sample_list_after_bf.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| @@ -1,3 +1,3 @@ filename injectionOrder replicates classLabel -batch04_QC17_rep01_262_2_263_3_264 4 1_2_3 QC -batch04_S01_rep01_247_2_248_3_249 7 1_2_3 sample +batch04_QC17_rep01_262_2_263_3_264 4 1-2-3 QC +batch04_S01_rep01_247_2_248_3_249 7 1-2-3 sample |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/sample_list_after_mv_filter.txt --- a/test-data/sample_list_after_mv_filter.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/sample_list_after_mv_filter.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| @@ -1,3 +1,3 @@ -filename classLabel -batch04_QC17_rep01_262_2_263_3_264 QC -batch04_S01_rep01_247_2_248_3_249 sample +filename injectionOrder replicates classLabel +batch04_QC17_rep01_262_2_263_3_264 4 1-2-3 QC +batch04_S01_rep01_247_2_248_3_249 7 1-2-3 sample |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/samplelist_1.txt --- a/test-data/samplelist_1.txt Sat Apr 11 16:46:21 2020 -0400 +++ b/test-data/samplelist_1.txt Tue Apr 28 17:21:19 2020 -0400 |
| b |
| @@ -1,4 +1,4 @@ filename injectionOrder replicates classLabel -batch04_B02_rep01_301_2_302_3_303 1 1_2_3 blank -batch04_QC17_rep01_262_2_263_3_264 4 1_2_3 QC -batch04_S01_rep01_247_2_248_3_249 7 1_2_3 sample +batch04_B02_rep01_301_2_302_3_303 1 1-2-3 blank +batch04_QC17_rep01_262_2_263_3_264 4 1-2-3 QC +batch04_S01_rep01_247_2_248_3_249 7 1-2-3 sample |
| b |
| diff -r 201a5178b0cb -r 50ec7a43cb62 test-data/samplelist_2.txt --- a/test-data/samplelist_2.txt Sat Apr 11 16:46:21 2020 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| @@ -1,4 +0,0 @@ -filename injectionOrder replicates classLabel -batch04_B02_rep01_301_2_302_3_303 1 1_2_3 blank -batch04_QC17_rep01_262_2_263_3_264 4 1_2_3 QC -batch04_S01_rep01_247_2_248_3_249 7 1_2_3 sample |