bug fix refactoring

Makefile

@@ -33,4 +33,8 @@ deploy_clean:
 
 deploy_pypi:
 	python -m build --sdist --wheel .
-	twine upload dist/*
+	twine upload dist/*
+
+specific_pytest:
+	#pytest -vv --cov=massql ./tests/test_extraction.py::test_extract_MGF
+	python ./tests/test_extraction.py

massql/msql_extract.py

@@ -6,8 +6,7 @@
 import pandas as pd
 import numpy as np
 import pymzml
-from pyteomics import mzxml
-from matchms.importing import load_from_mgf
+from pyteomics import mzxml, mgf
 from psims.mzml.writer import MzMLWriter
 
 def main():
@@ -139,31 +138,38 @@ def _extract_mzXML_scan(input_filename, spectrum_identifier_list):
 
 def _extract_mgf_scan(input_filename, spectrum_identifier_list):
     output_list = []
-    spectrum_identifier_set = set([str(spectrum_scan) for spectrum_scan in spectrum_identifier_list])
-
-    file = load_from_mgf(input_filename)
-
-    spec = None
-    for spectrum in file:
-        scan_number = spectrum.metadata["scans"]
-        if str(scan_number) in spectrum_identifier_set:
-            spec = spectrum
-
-            mz_list = list(spec.peaks.mz)
-            i_list = list(spec.peaks.intensities)
-
-            peaks_list = []
-            for i in range(len(mz_list)):
-                peaks_list.append([mz_list[i], i_list[i]])
+
+    # Convert identifiers to a set
+    spectrum_identifier_set = set(str(scan) for scan in spectrum_identifier_list)
 
-            # Loading Data
-            spectrum_obj = {}
-            spectrum_obj["peaks"] = peaks_list
-            spectrum_obj["mslevel"] = 2
-            spectrum_obj["scan"] = scan_number
-            spectrum_obj["precursor_mz"] = float(spec.metadata["pepmass"][0])
+    # Open the MGF file using pyteomics
+    with mgf.read(input_filename) as reader:
+        for spectrum in reader:
+            # Pyteomics stores metadata in the 'params' dictionary
+            # We convert to string to ensure matching works against the set
+            scan_number = str(spectrum['params'].get('scans'))
+
+            if scan_number in spectrum_identifier_set:
+                # pyteomics returns numpy arrays for 'm/z array' and 'intensity array'
+                # We zip them to create the [[mz, int], [mz, int]] structure
+                mz_array = spectrum['m/z array']
+                int_array = spectrum['intensity array']
+
+                # Create the list of lists
+                peaks_list = [[float(mz), float(i)] for mz, i in zip(mz_array, int_array)]
+
+                # Extract precursor m/z (pepmass is usually a tuple: (mz, intensity))
+                precursor_mz = float(spectrum['params']['pepmass'][0])
+
+                # Construct the object
+                spectrum_obj = {
+                    "peaks": peaks_list,
+                    "mslevel": 2, 
+                    "scan": scan_number,
+                    "precursor_mz": precursor_mz
+                }
 
-            output_list.append(spectrum_obj)
+                output_list.append(spectrum_obj)
 
     return output_list
 
@@ -227,6 +233,8 @@ def _extract_spectra(results_df, input_spectra_folder,
             elif input_spectra_filename[-5:] == ".json":
                 spectrum_obj_list = _extract_json_scan(input_spectra_filename, list(set(results_by_file_df["scan"])))
 
+            print(spectrum_obj_list)
+
             for spectrum_obj in spectrum_obj_list:                
                 # These are a new scan number in the file, not sure if we need this
                 spectrum_obj["new_scan"] = current_scan

massql/msql_fileloading.py

@@ -5,9 +5,8 @@
 import numpy as np
 
 from tqdm import tqdm
-from matchms.importing import load_from_mgf
 import pymzml
-from pyteomics import mzxml, mzml
+from pyteomics import mzxml, mzml, mgf
 
 import logging
 logger = logging.getLogger('msql_fileloading')
@@ -143,51 +142,83 @@ def load_data(input_filename, cache=None, cache_dir=None, cache_file=None):
     return ms1_df, ms2_df
 
 def _load_data_mgf(input_filename):
-    file = load_from_mgf(input_filename)
+    ms2_data_list = []
 
-    ms2mz_list = []
-    for i, spectrum in enumerate(file):
-        if len(spectrum.peaks.mz) == 0:
-            continue
-
-        mz_list = list(spectrum.peaks.mz)
-        i_list = list(spectrum.peaks.intensities)
-        i_max = max(i_list)
-        i_sum = sum(i_list)
+    # Use 'with' context manager for safe file handling
+    with mgf.read(input_filename) as reader:
+        for index, spectrum in enumerate(reader):
+
+            # Pyteomics returns numpy arrays
+            mz_array = spectrum['m/z array']
+            int_array = spectrum['intensity array']
 
-        for i in range(len(mz_list)):
-            if i_list[i] == 0:
+            # Skip empty spectra
+            if len(mz_array) == 0:
                 continue
 
-            peak_dict = {}
-            peak_dict["i"] = i_list[i]
-            peak_dict["i_norm"] = i_list[i] / i_max
-            peak_dict["i_tic_norm"] = i_list[i] / i_sum
-            peak_dict["mz"] = mz_list[i]
+            # Calculate spectrum-wide statistics
+            i_max = int_array.max()
+            i_sum = int_array.sum()
+
+            # --- Metadata Extraction ---
+            params = spectrum.get('params', {})
 
-            # Handling malformed mgf files
+            # Scan: Use 'scans' or fallback to index
+            scan = params.get('scans', index + 1)
+
+            # RT: Parse 'rtinseconds', default 0, convert to minutes
             try:
-                peak_dict["scan"] = spectrum.metadata["scans"]
-            except:
-                peak_dict["scan"] = i + 1
+                rt = float(params.get('rtinseconds', 0)) / 60.0
+            except (ValueError, TypeError):
+                rt = 0.0
+
+            # Precursor m/z: 'pepmass' is usually a tuple (mz, intensity)
             try:
-                peak_dict["rt"] = float(spectrum.metadata["rtinseconds"]) / 60
-            except:
-                peak_dict["rt"] = 0
+                precmz = float(params.get('pepmass', [0])[0])
+            except (IndexError, ValueError, TypeError):
+                precmz = 0.0
+
+            # Charge: Parse 'CHARGE=2+' format
+            # Pyteomics often returns charge as a list or integer depending on config
             try:
-                peak_dict["precmz"] = float(spectrum.metadata["pepmass"][0])
+                charge_val = params.get('charge', [1])
+                # Handle cases where it is a list e.g., [2+] or [2]
+                if isinstance(charge_val, list):
+                    charge_str = str(charge_val[0])
+                else:
+                    charge_str = str(charge_val)
+                # Strip '+' and convert to int
+                charge = int(charge_str.strip('+'))
             except:
-                peak_dict["precmz"] = 0
-
-            peak_dict["ms1scan"] = 0
-            peak_dict["charge"] = 1 # TODO: Add Charge Correctly here
-            peak_dict["polarity"] = 1 # TODO: Add Polarity Correctly here
-
-            ms2mz_list.append(peak_dict)
-
-    # Turning into pandas data frames
-    ms1_df = pd.DataFrame([peak_dict])
-    ms2_df = pd.DataFrame(ms2mz_list)
+                charge = 1
+
+            # --- Peak Extraction ---
+            # Zip arrays to iterate pairs
+            for mz, intensity in zip(mz_array, int_array):
+                if intensity == 0:
+                    continue
+
+                peak_dict = {
+                    "i": intensity,
+                    "i_norm": intensity / i_max,
+                    "i_tic_norm": intensity / i_sum,
+                    "mz": mz,
+                    "scan": scan,
+                    "rt": rt,
+                    "precmz": precmz,
+                    "ms1scan": 0,
+                    "charge": charge,   # Implemented
+                    "polarity": 1       # Default
+                }
+
+                ms2_data_list.append(peak_dict)
+
+    # Convert to DataFrames
+    ms2_df = pd.DataFrame(ms2_data_list)
+
+    # Original code assigned the last single peak to ms1_df. 
+    # Initializing empty to prevent bugs.
+    ms1_df = pd.DataFrame() 
 
     return ms1_df, ms2_df
 

requirements.txt

@@ -4,7 +4,6 @@ pandas
 pyarrow
 tqdm
 py_expression_eval
-matchms
 pyteomics
 psims
 plotly

setup.py

@@ -34,7 +34,6 @@
         "pyarrow",
         "tqdm",
         "py_expression_eval",
-        "matchms",
         "pyteomics",
         "psims",
         "plotly",

tests/test_extraction.py

@@ -61,6 +61,9 @@ def test_extract_MGF():
     results_df["filename"] = "specs_ms.mgf"
 
     print("Extracting", len(results_df))
+    print(results_df)
+
+    # Extracting now
     merged_summary_df = msql_extract._extract_spectra(results_df, "tests/data/", output_json_filename="test.json")
     assert(len(merged_summary_df) == 5)
 
@@ -90,9 +93,9 @@ def test_waters_uv_extract():
 def main():
     #test_extract_mzML()
     #test_extract_mzXML()
-    #test_extract_MGF()
+    test_extract_MGF()
     #test_gnps_library_extract()
-    test_waters_uv_extract()
+    #test_waters_uv_extract()
 
 
 if __name__ == "__main__":