def get_reference_dict(calibration_file_path=False): if not calibration_file_path: app = QApplication(sys.argv) file_dialog = QFileDialog() file_dialog.setWindowFlags(Qt.WindowStaysOnTopHint) file_path = file_dialog.getOpenFileName(None, "FAMES REF FILE", filter="*.cdf")[0] file_dialog.close() app.exit() else: file_path = calibration_file_path if not file_path: return None else: gcms_ref_obj = get_gcms(file_path) sql_obj = start_sql_from_file() rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj, sql_obj=sql_obj) # !!!!!! READ !!!!! use the previous two lines if db/pnnl_lowres_gcms_compounds.sqlite does not exist # and comment the next line #rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj) return rt_ri_pairs, file_path
def get_calibration_rtri_pairs(ref_file_path, corems_paramaters_json_file): gcms_ref_obj = get_gcms(ref_file_path, corems_paramaters_json_file) #sql_obj = start_sql_from_file() #rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj,sql_obj=sql_obj) # !!!!!! READ !!!!! use the previous two lines if db/pnnl_lowres_gcms_compounds.sqlite does not exist # and comment the next line rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj) return rt_ri_pairs
def get_reference_dict(): file_path = Path.cwd() / "tests/tests_data/gcms/" / "GCMS_FAMES_01_GCMS-01_20191023.cdf" gcms = get_gcms(file_path) sql_obj = start_sql_from_file() if not file_path: return None else: gcms_ref_obj = get_gcms(file_path) rt_ri_pairs = get_rt_ri_pairs(gcms_ref_obj, sql_obj) return rt_ri_pairs, file_path