diff --git a/dimspy/models/peak_matrix.py b/dimspy/models/peak_matrix.py index 8a7685b..808d1d9 100644 --- a/dimspy/models/peak_matrix.py +++ b/dimspy/models/peak_matrix.py @@ -757,7 +757,7 @@ def to_str(self, attr_name='intensity', delimiter='\t', samples_in_rows=True, co self.remove_empty_peaks() mz = self.attr_matrix('mz', flagged_only = not comprehensive) - hd = ['m/z'] + map(str, np.average(mz, axis = 0, weights = mz.astype(bool))) + hd = ['mz'] + map(str, np.average(mz, axis = 0, weights = mz.astype(bool))) dm = [map(str, self.peaklist_ids)] + \ [map(str, ln) for ln in self.attr_matrix(attr_name, flagged_only = not comprehensive).T] diff --git a/tests/data/MTBLS79_subset/pm_mzml_triplicates.txt b/tests/data/MTBLS79_subset/pm_mzml_triplicates.txt index 4df5ba9..1966925 100644 --- a/tests/data/MTBLS79_subset/pm_mzml_triplicates.txt +++ b/tests/data/MTBLS79_subset/pm_mzml_triplicates.txt @@ -1,4 +1,4 @@ -m/z 74.0166655257 74.0198337519 74.0200238089 74.0202012645 74.0203702792 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1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.8 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.75 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.888888888889 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 0.888888888889 1.0 1.0 1.0 1.0 0.857142857143 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.8 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.875 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.833333333333 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.833333333333 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.833333333333 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 0.8 1.0 1.0 1.0 0.833333333333 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.833333333333 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.5 1.0 1.0 0.833333333333 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.666666666667 1.0 1.0 1.0 1.0 1.0 diff --git a/tests/data/MTBLS79_subset/pm_mzml_triplicates_comprehensive_T.txt b/tests/data/MTBLS79_subset/pm_mzml_triplicates_comprehensive_T.txt index e18a237..4778ce3 100644 --- a/tests/data/MTBLS79_subset/pm_mzml_triplicates_comprehensive_T.txt +++ b/tests/data/MTBLS79_subset/pm_mzml_triplicates_comprehensive_T.txt @@ -1,4 +1,4 @@ -m/z present occurrence purity rsd_QC rsd_all flags batch04_B02_rep01_301.mzML batch04_B02_rep02_302.mzML batch04_B02_rep03_303.mzML batch04_QC17_rep01_262.mzML batch04_QC17_rep02_263.mzML batch04_QC17_rep03_264.mzML batch04_S01_rep01_247.mzML batch04_S01_rep02_248.mzML batch04_S01_rep03_249.mzML +mz present occurrence purity rsd_QC rsd_all flags batch04_B02_rep01_301.mzML batch04_B02_rep02_302.mzML batch04_B02_rep03_303.mzML batch04_QC17_rep01_262.mzML batch04_QC17_rep02_263.mzML batch04_QC17_rep03_264.mzML batch04_S01_rep01_247.mzML batch04_S01_rep02_248.mzML batch04_S01_rep03_249.mzML missing values 2548 2454 2474 2839 2832 2829 2865 2859 2884 tags_class_label blank blank blank QC QC QC sample sample sample tags_untyped diff --git a/tests/test_tools.py b/tests/test_tools.py index 98b09e8..8129ed0 100644 --- a/tests/test_tools.py +++ b/tests/test_tools.py @@ -218,14 +218,14 @@ def test_hdf5_peak_matrix_to_txt(self): attr_name="intensity", rsd_tags=(), delimiter="\t", samples_in_rows=True, comprehensive=False) with open(to_test_result("pm_mzml_triplicates.txt"), "rU") as test_result: ln = test_result.readline().split("\t")[:5] - self.assertEqual(ln[0], "m/z") + self.assertEqual(ln[0], "mz") self.assertTrue(np.allclose(map(float,ln[1:]), [74.0166655257, 74.0198337519, 74.0200238089, 74.0202012645], atol = 1e-10)) hdf5_peak_matrix_to_txt(to_test_data("MTBLS79_mzml_peak_matrix.hdf5"), to_test_result("pm_mzml_triplicates_comprehensive.txt"), attr_name="intensity", rsd_tags=(Tag("QC", "classLabel"),), delimiter="\t", samples_in_rows=True, comprehensive=True) with open(to_test_result("pm_mzml_triplicates_comprehensive.txt"), "rU") as test_result: ln = test_result.readline().split("\t")[:8] - self.assertEquals(ln[:-2], ['m/z', 'missing values', 'tags_batch', 'tags_replicate', 'tags_injectionOrder', 'tags_classLabel']) + self.assertEquals(ln[:-2], ['mz', 'missing values', 'tags_batch', 'tags_replicate', 'tags_injectionOrder', 'tags_classLabel']) self.assertTrue(np.isclose(float(ln[-1]), 74.0166655257)) hdf5_peak_matrix_to_txt(to_test_data("MTBLS79_mzml_peak_matrix.hdf5"), to_test_result("pm_mzml_triplicates_snr.txt"), @@ -239,7 +239,7 @@ def test_hdf5_peak_matrix_to_txt(self): attr_name="intensity", rsd_tags=(Tag("QC", "classLabel"),), delimiter="\t", samples_in_rows=False, comprehensive=True) with open(to_test_result("pm_mzml_triplicates_comprehensive_T.txt"), "rU") as test_result: self.assertEquals(test_result.readline().split("\t")[0:5], - ['m/z', 'present', 'occurrence', 'purity', 'rsd_QC']) + ['mz', 'present', 'occurrence', 'purity', 'rsd_QC']) def test_create_sample_list(self):