From 3d9b7d4c47b45cda297b7e3f711e28a958f8e05e Mon Sep 17 00:00:00 2001 From: Joshua Charkow Date: Tue, 29 Oct 2024 16:58:41 -0400 Subject: [PATCH 1/3] fix: sqMass annotation of chromatograms not correct since the native_ids were not sorted, would have annotations paired with the incorrect native ID --- massdash/loaders/access/OSWDataAccess.py | 4 ++-- massdash/loaders/access/SqMassDataAccess.py | 13 +++++++++---- 2 files changed, 11 insertions(+), 6 deletions(-) diff --git a/massdash/loaders/access/OSWDataAccess.py b/massdash/loaders/access/OSWDataAccess.py index 9094ce6b..3632cf86 100644 --- a/massdash/loaders/access/OSWDataAccess.py +++ b/massdash/loaders/access/OSWDataAccess.py @@ -340,7 +340,7 @@ def _getTransitionsFromPrecursorId(self, precursor_id:int) -> pd.DataFrame: ANNOTATION FROM TRANSITION_PRECURSOR_MAPPING INNER JOIN TRANSITION ON TRANSITION_PRECURSOR_MAPPING.TRANSITION_ID= TRANSITION.ID - WHERE TRANSITION.DETECTING = 1 and PRECURSOR_ID = {precursor_id} + WHERE TRANSITION.DETECTING = 1 and PRECURSOR_ID = {precursor_id} order by TRANSITION_ID ''' else: stmt = f''' @@ -348,7 +348,7 @@ def _getTransitionsFromPrecursorId(self, precursor_id:int) -> pd.DataFrame: TRANSITION.TYPE || TRANSITION.ORDINAL || '^' || TRANSITION.CHARGE AS ANNOTATION FROM TRANSITION_PRECURSOR_MAPPING INNER JOIN TRANSITION ON TRANSITION_PRECURSOR_MAPPING.TRANSITION_ID = TRANSITION.ID - WHERE TRANSITION.DETECTING = 1 and PRECURSOR_ID = {precursor_id} + WHERE TRANSITION.DETECTING = 1 and PRECURSOR_ID = {precursor_id} order by TRANSITION_ID ''' return pd.read_sql(stmt, self.conn) diff --git a/massdash/loaders/access/SqMassDataAccess.py b/massdash/loaders/access/SqMassDataAccess.py index c1fdc1f5..2a3462a2 100644 --- a/massdash/loaders/access/SqMassDataAccess.py +++ b/massdash/loaders/access/SqMassDataAccess.py @@ -85,11 +85,12 @@ def _getChromatogramsHelper(self, ids: List[str], labels: List[str]): return self._returnDataForChromatogram(data) def _getChromatogramsHelperFromNativeIds(self, native_ids: List[str]): - stmt ="SELECT CHROMATOGRAM_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA INNER JOIN CHROMATOGRAM ON CHROMATOGRAM.ID = CHROMATOGRAM_ID WHERE NATIVE_ID IN (" + stmt ="SELECT NATIVE_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA INNER JOIN CHROMATOGRAM ON CHROMATOGRAM.ID = CHROMATOGRAM_ID WHERE NATIVE_ID IN (" for myid in native_ids: stmt += str(myid) + "," stmt = stmt[:-1] stmt += ")" + stmt += " ORDER BY NATIVE_ID" data = [row for row in self.c.execute(stmt)] return self._returnDataForChromatogram(data) @@ -135,6 +136,7 @@ def getDataForChromatograms(self, ids: List[str], labels: List[str]) -> List[Chr return c + ''' def getDataForChromatogram(self, myid: str, label: str) -> Chromatogram: """ Get data from a single chromatogram @@ -144,10 +146,12 @@ def getDataForChromatogram(self, myid: str, label: str) -> Chromatogram: - data contains the raw (blob) data for a single data array """ - data = [row for row in self.c.execute("SELECT CHROMATOGRAM_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA WHERE CHROMATOGRAM_ID = %s" % myid )] + data = [row for row in self.c.execute("SELECT NATIVE_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA WHERE CHROMATOGRAM_ID = %s" % myid )] res = list(self._returnDataForChromatogram(data).values())[0] return Chromatogram(res[0], res[1], label) + ''' + ''' def getDataForChromatogramFromNativeId(self, native_id): """ Get data from a single chromatogram @@ -157,8 +161,9 @@ def getDataForChromatogramFromNativeId(self, native_id): - data contains the raw (blob) data for a single data array """ - data = [row for row in self.c.execute("SELECT CHROMATOGRAM_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA INNER JOIN CHROMATOGRAM ON CHROMATOGRAM.ID = CHROMATOGRAM_ID WHERE NATIVE_ID = %s" % native_id )] + data = [row for row in self.c.execute("SELECT NATIVE_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA INNER JOIN CHROMATOGRAM ON CHROMATOGRAM.ID = CHROMATOGRAM_ID WHERE NATIVE_ID = %s order by native_id" % native_id )] return list(self._returnDataForChromatogram(data).values())[0] + ''' def getDataForChromatogramsFromNativeIdsDf(self, native_ids: List[str], labels: List[str]) -> pd.DataFrame: ''' @@ -202,7 +207,7 @@ def getDataForChromatogramsFromNativeIds(self, native_ids: List, labels: List[st def _returnDataForChromatogram(self, data): # prepare result - chr_ids = set([chr_id for chr_id, compr, data_type, d in data] ) + chr_ids = [chr_id for chr_id, compr, data_type, d in data] res = OrderedDict() numpress_config = po.NumpressConfig() for i in chr_ids: From 15587ab59dde6ebce506021699bb0df21703d39c Mon Sep 17 00:00:00 2001 From: Joshua Charkow Date: Tue, 29 Oct 2024 17:00:13 -0400 Subject: [PATCH 2/3] remove unused methods --- massdash/loaders/access/SqMassDataAccess.py | 29 --------------------- 1 file changed, 29 deletions(-) diff --git a/massdash/loaders/access/SqMassDataAccess.py b/massdash/loaders/access/SqMassDataAccess.py index 2a3462a2..c2639144 100644 --- a/massdash/loaders/access/SqMassDataAccess.py +++ b/massdash/loaders/access/SqMassDataAccess.py @@ -136,35 +136,6 @@ def getDataForChromatograms(self, ids: List[str], labels: List[str]) -> List[Chr return c - ''' - def getDataForChromatogram(self, myid: str, label: str) -> Chromatogram: - """ - Get data from a single chromatogram - - - compression is one of 0 = no, 1 = zlib, 2 = np-linear, 3 = np-slof, 4 = np-pic, 5 = np-linear + zlib, 6 = np-slof + zlib, 7 = np-pic + zlib - - data_type is one of 0 = mz, 1 = int, 2 = rt - - data contains the raw (blob) data for a single data array - """ - - data = [row for row in self.c.execute("SELECT NATIVE_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA WHERE CHROMATOGRAM_ID = %s" % myid )] - res = list(self._returnDataForChromatogram(data).values())[0] - return Chromatogram(res[0], res[1], label) - ''' - - ''' - def getDataForChromatogramFromNativeId(self, native_id): - """ - Get data from a single chromatogram - - - compression is one of 0 = no, 1 = zlib, 2 = np-linear, 3 = np-slof, 4 = np-pic, 5 = np-linear + zlib, 6 = np-slof + zlib, 7 = np-pic + zlib - - data_type is one of 0 = mz, 1 = int, 2 = rt - - data contains the raw (blob) data for a single data array - """ - - data = [row for row in self.c.execute("SELECT NATIVE_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA INNER JOIN CHROMATOGRAM ON CHROMATOGRAM.ID = CHROMATOGRAM_ID WHERE NATIVE_ID = %s order by native_id" % native_id )] - return list(self._returnDataForChromatogram(data).values())[0] - ''' - def getDataForChromatogramsFromNativeIdsDf(self, native_ids: List[str], labels: List[str]) -> pd.DataFrame: ''' Get chromatogram data as a dataframe From 4d9c2b580dc238c73a83ef076d3bffab563f68a7 Mon Sep 17 00:00:00 2001 From: Joshua Charkow Date: Tue, 29 Oct 2024 17:00:37 -0400 Subject: [PATCH 3/3] update tests --- .../__snapshots__/test_SqMassLoader.ambr | 3894 ++++++++--------- ...onGroupsDf[combined-AGAANIVPNSTGAAK-3].hdf | Bin 1129640 -> 1141920 bytes ...nGroupsDf[openswath-AGAANIVPNSTGAAK-3].hdf | Bin 1129640 -> 1141920 bytes .../test_getDataForChromatogram.hdf | Bin 1067480 -> 0 bytes ...est_getDataForChromatogramFromNativeId.hdf | Bin 11872 -> 0 bytes ...t_getDataForChromatogramsFromNativeIds.hdf | Bin 1087552 -> 1093696 bytes ...getDataForChromatogramsFromNativeIdsDf.hdf | Bin 1087552 -> 1093696 bytes test/loaders/access/test_SqMassDataAccess.py | 12 - 8 files changed, 1947 insertions(+), 1959 deletions(-) delete mode 100644 test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogram.hdf delete mode 100644 test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramFromNativeId.hdf diff --git a/test/loaders/__snapshots__/test_SqMassLoader.ambr b/test/loaders/__snapshots__/test_SqMassLoader.ambr index 7876d9ac..fc57ec08 100644 --- a/test/loaders/__snapshots__/test_SqMassLoader.ambr +++ b/test/loaders/__snapshots__/test_SqMassLoader.ambr @@ -946,50 +946,50 @@ 2267.1, 2270.5, 2273.9, 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label='y8/0.01', - ), - ]), - ), - 'test_raw_2': TransitionGroup( - precursorData=list([ + ]), + ), + 'test_raw_2': TransitionGroup( + precursorData=list([ Chromatogram( data=array([1652.4, 1655.8, 1659.2, 1662.6, 1666. , 1669.4, 1672.9, 1676.3, 1679.7, 1683.1, 1686.5, 1689.9, 1693.3, 1696.8, 1700.2, 1703.6, @@ -2362,136 +2362,6 @@ precursor_charge=3, sequence='AGAANIVPNSTGAAK', transitionData=list([ - Chromatogram( - data=array([1649.2, 1652.6, 1656. , 1659.4, 1662.8, 1666.3, 1669.7, 1673.1, - 1676.5, 1679.9, 1683.3, 1686.7, 1690.2, 1693.6, 1697. , 1700.4, - 1703.8, 1707.2, 1710.6, 1714.1, 1717.5, 1720.9, 1724.3, 1727.7, - 1731.1, 1734.5, 1737.9, 1741.4, 1744.8, 1748.2, 1751.6, 1755. , - 1758.4, 1761.8, 1765.3, 1768.7, 1772.1, 1775.5, 1778.9, 1782.3, - 1785.7, 1789.2, 1792.6, 1796. , 1799.4, 1802.8, 1806.2, 1809.6, - 1813.1, 1816.5, 1819.9, 1823.3, 1826.7, 1830.1, 1833.5, 1837. , - 1840.4, 1843.8, 1847.2, 1850.6, 1854. , 1857.4, 1860.9, 1864.3, - 1867.7, 1871.1, 1874.5, 1877.9, 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1.07609820e+00, - 2.66452193e+00, 3.77879167e+00, 2.62375951e+00, 2.74644542e+00, - 2.15227842e+00, 1.56930041e+00, 1.09523594e+00, 1.58010054e+00, - 8.99048150e-01, 1.77080619e+00, 2.59914255e+00, 2.90527382e+01, - 2.02906479e+02, 3.05428589e+02, 3.05910980e+02, 2.84088837e+02, - 2.46282257e+02, 1.71048416e+02, 8.21975784e+01, 1.94396763e+01, - 3.79804063e+00, 1.09249127e+00, 1.60070050e+00, 2.64535785e+00, - 2.24082518e+00, 1.64285696e+00, 1.43315780e+00, 2.43294263e+00, - 2.22584963e+00, 2.83354878e+00, 2.99149156e+00, 3.31018376e+00, - 2.64567637e+00, 1.87439442e+00, 1.80638516e+00, 1.45215583e+00, - 2.87700987e+00, 1.96989238e+00, 2.24762964e+00, 2.71904445e+00, - 1.87866783e+00, 1.99438953e+00, 2.76252246e+00, 1.70288491e+00, - 1.99700737e+00, 2.31038237e+00, 2.20421576e+00, 2.60040092e+00, - 3.46000504e+00, 4.87952518e+00, 4.57041311e+00, 3.46156430e+00, - 9.98482943e-01, 1.00811160e+00, 1.55028605e+00, 1.48494565e+00, - 1.24244761e+00, 1.49844611e+00, 1.35142267e+00, 2.14429975e+00, - 1.37579596e+00, 1.70832300e+00, 1.97534776e+00, 1.90165162e+00, - 1.26687956e+00, 1.03531945e+00, 8.88126493e-01, 8.30929756e-01]), - label='y8/0.01', - ), - ]), - ), - }) - ''' -# --- -# name: test_loadTransitionGroups[combined-INVALID-0-None] - 'None' -# --- -# name: test_loadTransitionGroups[openswath-AGAANIVPNSTGAAK-3-None] - ''' - TransitionGroupCollection({ - 'test_raw_1': TransitionGroup( - precursorData=list([ + ]), + ), + }) + ''' +# --- +# name: test_loadTransitionGroups[combined-INVALID-0-None] + 'None' +# --- +# name: test_loadTransitionGroups[openswath-AGAANIVPNSTGAAK-3-None] + ''' + TransitionGroupCollection({ + 'test_raw_1': TransitionGroup( + precursorData=list([ Chromatogram( data=array([1748. , 1751.4, 1754.8, 1758.2, 1761.6, 1765. , 1768.4, 1771.9, 1775.3, 1778.7, 1782.1, 1785.5, 1788.9, 1792.3, 1795.8, 1799.2, @@ -3350,50 +3350,50 @@ 2267.1, 2270.5, 2273.9, 2277.3, 2280.7, 2284.2, 2287.6, 2291. , 2294.4, 2297.8, 2301.2, 2304.6, 2308.1, 2311.5, 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