diff --git a/.gitignore b/.gitignore index 6d512d53..fed13a16 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,5 @@ .vscode **/tool_test_output.html **/tool_test_output.json +**/tmp* +**/__pycache__ \ No newline at end of file diff --git a/tools/tables/.shed.yml b/tools/tables/.shed.yml new file mode 100644 index 00000000..19cbd631 --- /dev/null +++ b/tools/tables/.shed.yml @@ -0,0 +1,16 @@ +name: tables +owner: recetox +remote_repository_url: "https://github.com/RECETOX/galaxytools/tree/master/tools/analysis" +homepage_url: "https://github.com/RECETOX/galaxytools" +categories: + - Metabolomics + - Statistics +description: "Tools to manipulate and analyze data tables." +long_description: "Tools to manipulate and analyze data tables. Current tools include interpolation using scipy and arithmetic operations on tables with pandas." +auto_tool_repositories: + name_template: "{{ tool_id }}" + description_template: "{{ tool_name }} tool from the general purpose data analysis suite developed by RECETOX." +suite: + name: suite_table_tools + description: This tool suites contains tools for general purpose data analysis built on top of pandas, scipy, dplyr and others. + type: repository_suite_definition \ No newline at end of file diff --git a/tools/tables/table_pandas_arithmetics.py b/tools/tables/table_pandas_arithmetics.py new file mode 100644 index 00000000..bffa5f5f --- /dev/null +++ b/tools/tables/table_pandas_arithmetics.py @@ -0,0 +1,36 @@ +import argparse + +from utils import LoadDataAction, StoreOutputAction + +def perform_operation(df, column_index, operation, operand): + column_name = df.columns[column_index - 1] # Convert base-1 index to zero-based index + if operation == 'mul': + df[column_name] = df[column_name] * operand + elif operation == 'sub': + df[column_name] = df[column_name] - operand + elif operation == 'div': + df[column_name] = df[column_name] / operand + elif operation == 'add': + df[column_name] = df[column_name] + operand + elif operation == 'pow': + df[column_name] = df[column_name] ** operand + else: + raise ValueError(f"Unsupported operation: {operation}") + return df + +def main(input_dataset, column_index, operation, operand, output_dataset): + df = input_dataset + df = perform_operation(df, column_index, operation, operand) + write_func, file_path = output_dataset + write_func(df, file_path) + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Perform arithmetic operations on a dataframe column.') + parser.add_argument('--input_dataset', nargs=2, action=LoadDataAction, required=True, help='Path to the input dataset and its file extension (csv, tsv, parquet)') + parser.add_argument('--column', type=int, required=True, help='Base-1 index of the column to perform the operation on') + parser.add_argument('--operation', type=str, choices=['mul', 'sub', 'div', 'add', 'pow'], required=True, help='Arithmetic operation to perform') + parser.add_argument('--operand', type=float, required=True, help='Operand for the arithmetic operation') + parser.add_argument('--output_dataset', nargs=2, action=StoreOutputAction, required=True, help='Path to the output dataset and its file extension (csv, tsv, parquet)') + + args = parser.parse_args() + main(args.input_dataset, args.column, args.operation, args.operand, args.output_dataset) \ No newline at end of file diff --git a/tools/tables/table_pandas_arithmetics.xml b/tools/tables/table_pandas_arithmetics.xml new file mode 100644 index 00000000..ebe87fc6 --- /dev/null +++ b/tools/tables/table_pandas_arithmetics.xml @@ -0,0 +1,55 @@ + + perform arithmetic operations on a dataframe column + + 2.2.3 + 0 + + + pandas + pyarrow + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + This tool performs arithmetic operations on a specified column of a dataframe. + Supported operations are: multiply, subtract, divide, add, and power. + + + 10.5281/zenodo.3509134 + 10.25080/Majora-92bf1922-00a + + \ No newline at end of file diff --git a/tools/tables/table_pandas_rename_column.py b/tools/tables/table_pandas_rename_column.py new file mode 100644 index 00000000..17b86194 --- /dev/null +++ b/tools/tables/table_pandas_rename_column.py @@ -0,0 +1,30 @@ +import argparse +import pandas as pd +from utils import LoadDataAction, StoreOutputAction + +class KeyValuePairsAction(argparse.Action): + def __call__(self, parser, namespace, values, option_string=None): + key_value_pairs = {} + for item in values: + key, value = item.split('=') + key_value_pairs[int(key)] = value # Convert key to integer + setattr(namespace, self.dest, key_value_pairs) + +def rename_columns(df, rename_dict): + rename_map = {df.columns[key - 1]: value for key, value in rename_dict.items()} # Convert 1-based index to column name + return df.rename(columns=rename_map) + +def main(input_dataset, rename_dict, output_dataset): + df = input_dataset + df = rename_columns(df, rename_dict) + write_func, file_path = output_dataset + write_func(df, file_path) + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Rename columns in a dataframe.') + parser.add_argument('--input_dataset', nargs=2, action=LoadDataAction, required=True, help='Path to the input dataset and its file extension (csv, tsv, parquet)') + parser.add_argument('--rename', nargs='+', action=KeyValuePairsAction, required=True, help='List of key=value pairs with 1-based column index as key and new column name as value') + parser.add_argument('--output_dataset', nargs=2, action=StoreOutputAction, required=True, help='Path to the output dataset and its file extension (csv, tsv, parquet)') + + args = parser.parse_args() + main(args.input_dataset, args.rename, args.output_dataset) \ No newline at end of file diff --git a/tools/tables/table_pandas_rename_column.xml b/tools/tables/table_pandas_rename_column.xml new file mode 100644 index 00000000..32714e06 --- /dev/null +++ b/tools/tables/table_pandas_rename_column.xml @@ -0,0 +1,75 @@ + + of a table + + + 2.2.3 + 0 + + + + + + pandas + + + + + + + + + + + + + [0-9a-zA-Z_]+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 10.5281/zenodo.3509134 + + \ No newline at end of file diff --git a/tools/tables/table_scipy_interpolate.py b/tools/tables/table_scipy_interpolate.py new file mode 100644 index 00000000..c36ae26a --- /dev/null +++ b/tools/tables/table_scipy_interpolate.py @@ -0,0 +1,46 @@ +import argparse +import numpy as np +from scipy.interpolate import CubicSpline, PchipInterpolator, Akima1DInterpolator + +from utils import LoadDataAction, StoreOutputAction + +class InterpolationModelAction(argparse.Action): + def __call__(self, parser, namespace, values, option_string=None): + interpolators = { + "linear": np.interp, + "cubic": CubicSpline, + "pchip": PchipInterpolator, + "akima": Akima1DInterpolator + } + if values not in interpolators: + raise ValueError(f"Unknown interpolation method: {values}") + setattr(namespace, self.dest, interpolators[values]) + + +def main(reference, query, x_col, y_col, xnew_col, model, output_dataset): + # Index is passed with base 1 so we need to subtract 1 to get the correct column names + x_col = reference.columns[x_col - 1] + y_col = reference.columns[y_col - 1] + xnew_col = query.columns[xnew_col - 1] + + if model == np.interp: + query[y_col] = model(query[xnew_col], reference[x_col], reference[y_col]) + else: + model_instance = model(reference[x_col], reference[y_col]) + query[y_col] = model_instance(query[xnew_col]).astype(float) + + write_func, file_path = output_dataset + write_func(query, file_path) + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description='Interpolate data using various methods.') + parser.add_argument('--reference_dataset', nargs=2, action=LoadDataAction, required=True, help='Path to the reference dataset and its file extension (csv, tsv, parquet)') + parser.add_argument('--query_dataset', nargs=2, action=LoadDataAction, required=True, help='Path to the query dataset and its file extension (csv, tsv, parquet)') + parser.add_argument('--x_col', type=int, required=True, help='Index of the x column in the reference dataset (1-based)') + parser.add_argument('--y_col', type=int, required=True, help='Index of the y column in the reference dataset (1-based)') + parser.add_argument('--xnew_col', type=int, required=True, help='Index of the x column in the query dataset (1-based)') + parser.add_argument('--method', type=str, choices=['linear', 'cubic', 'pchip', 'akima'], action=InterpolationModelAction, required=True, help='Interpolation method') + parser.add_argument('--output_dataset', nargs=2, action=StoreOutputAction, required=True, help='Path to the output dataset and its file extension (csv, tsv, parquet)') + + args = parser.parse_args() + main(args.reference_dataset, args.query_dataset, args.x_col, args.y_col, args.xnew_col, args.method, args.output_dataset) \ No newline at end of file diff --git a/tools/tables/table_scipy_interpolate.xml b/tools/tables/table_scipy_interpolate.xml new file mode 100644 index 00000000..99d79ac8 --- /dev/null +++ b/tools/tables/table_scipy_interpolate.xml @@ -0,0 +1,88 @@ + + interpolate data using the scipy.interpolate library + + + 1.14.1 + 0 + + + + + + scipy + pandas + pyarrow + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 10.25080/Majora-92bf1922-00a + 10.1038/s41592-019-0686-2 + + \ No newline at end of file diff --git a/tools/tables/test-data/arithmetics/query_divide_ri.tabular b/tools/tables/test-data/arithmetics/query_divide_ri.tabular new file mode 100644 index 00000000..1794b5a1 --- /dev/null +++ b/tools/tables/test-data/arithmetics/query_divide_ri.tabular @@ -0,0 +1,266 @@ +precursor_mz license retention_index authors compound_name +362.18381 CC BY-NC 25.207359999999998 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 2 +489.1889 CC BY-NC 25.66364 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_TMS derivative +434.22321 CC BY-NC 24.15476 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_3TMS +362.18381 CC BY-NC 24.75613 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 1 +136.05856 CC BY-NC 14.43328 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide +261.06659 CC BY-NC 13.76073 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_2TMS +201.11786 CC BY-NC 12.92953 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_1TMS +194.06293 CC BY-NC 13.16816 Price et al., RECETOX, Masaryk University (CZ) Nicotinic acid_1TMS +362.16293 CC BY-NC 16.64769 Price et al., RECETOX, Masaryk University (CZ) Ribose_4TMS +342.13101 CC BY-NC 18.92004 Price et al., RECETOX, Masaryk University (CZ) Syringic acid_2TMS +367.16711 CC BY-NC 21.18982 Price et al., RECETOX, Masaryk University (CZ) Guanine_3TMS +439.20303 CC BY-NC 21.750410000000002 Price et al., RECETOX, Masaryk University (CZ) Guanine_4TMS +260.14963 CC BY-NC 12.829749999999999 Price et al., RECETOX, Masaryk University (CZ) Leucine_2TMS +458.17902 CC BY-NC 19.51021 Price et al., RECETOX, Masaryk University (CZ) Gallic acid_4TMS +396.16028 CC BY-NC 21.313290000000002 Price et al., RECETOX, Masaryk University (CZ) trans-Caffeic acid_3TMS +396.1604 CC BY-NC 19.7529 Price et al., RECETOX, Masaryk University (CZ) cis-Caffeic acid_3TMS +525.24902 CC BY-NC 20.717660000000002 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 1 +579.297 CC BY-NC 20.81004 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 2 +326.1362 CC BY-NC 17.61149 Price et al., RECETOX, Masaryk University (CZ) 4-Hydroxy-3methoxyphenylacetic acid_2TMS +278.12305 CC BY-NC 13.17247 Price et al., RECETOX, Masaryk University (CZ) Glycine_3TMS +270.12137 CC BY-NC 14.02643 Price et al., RECETOX, Masaryk University (CZ) Thymine_2TMS +348.1713 CC BY-NC 16.58764 Price et al., RECETOX, Masaryk University (CZ) Asparagine_3TMS +368.1339 CC BY-NC 14.998520000000001 Price et al., RECETOX, Masaryk University (CZ) Asparagine_2TMS +420.21198 CC BY-NC 15.98743 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 1 +420.21072 CC BY-NC 16.19979 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 2 +320.15897 CC BY-NC 17.82981 Price et al., RECETOX, Masaryk University (CZ) Azelaic acid_2TMS +319.14154 CC BY-NC 19.60418 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_2TMS +245.10255 CC BY-NC 19.19926 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_1TMS +355.1398 CC BY-NC 21.19143 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_2TMS +426.17551 CC BY-NC 20.85942 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_3TMS +518.24091 CC BY-NC 19.00622 Price et al., RECETOX, Masaryk University (CZ) Allantoin_5TMS +446.20102 CC BY-NC 18.77684 Price et al., RECETOX, Masaryk University (CZ) Allantoin_4TMS +374.16168 CC BY-NC 20.65527 Price et al., RECETOX, Masaryk University (CZ) Allantoin_3TMS +252.10365 CC BY-NC 19.88727 Price et al., RECETOX, Masaryk University (CZ) Theobromine_1TMS +473.1601 CC BY-NC 23.10707 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 1 +472.16409 CC BY-NC 23.324119999999997 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 2 +434.21536 CC BY-NC 19.36412 Price et al., RECETOX, Masaryk University (CZ) Galactitol_6TMS +422.21552 CC BY-NC 17.13998 Price et al., RECETOX, Masaryk University (CZ) Ribitol_5TMS +363.17084 CC BY-NC 16.11723 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 2 +273.12088 CC BY-NC 15.19766 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS +285.13287 CC BY-NC 15.284590000000001 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_2TMS +460.40933 CC BY-NC 31.951610000000002 Price et al., RECETOX, Masaryk University (CZ) Cholestanol_1TMS +249.07844 CC BY-NC 13.18455 Price et al., RECETOX, Masaryk University (CZ) Succinic acid_1TMS +598.29169 CC BY-NC 27.34555 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 1 +624.3072 CC BY-NC 27.62246 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 2 +292.13931 CC BY-NC 13.66752 Price et al., RECETOX, Masaryk University (CZ) Alanine_3TMS +227.02199 CC BY-NC 11.33662 Price et al., RECETOX, Masaryk University (CZ) Alanine_2TMS +232.07872 CC BY-NC 17.72129 Price et al., RECETOX, Masaryk University (CZ) Indole-2-carboxylic acid_1TMS +273.11054 CC BY-NC 12.23943 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_2TMS +415.03641 CC BY-NC 17.22841 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_4TMS +300.2475 CC BY-NC 18.39995 Price et al., RECETOX, Masaryk University (CZ) Myristic acid_1TMS +306.13684 CC BY-NC 15.12481 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer +333.15714 CC BY-NC 20.804050000000004 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid +261.11783 CC BY-NC 20.3159 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid_1TMS +305.12579 CC BY-NC 20.2371 Price et al., RECETOX, Masaryk University (CZ) Indole-3-carboxylic acid_2TMS +451.18115 CC BY-NC 18.74721 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,5-lactone +466.20514 CC BY-NC 18.88373 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,4-lactone +614.27368 CC BY-NC 19.94983 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid_6TMS +377.16287 CC BY-NC 19.17593 Price et al., RECETOX, Masaryk University (CZ) Gluconolactone +208.0979 CC BY-NC 14.56937 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide_1TMS +466.22858 CC BY-NC 18.77592 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 1 +448.21866 CC BY-NC 18.95569 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 2 +376.19946 CC BY-NC 23.847150000000003 Price et al., RECETOX, Masaryk University (CZ) Melatonin_2TMS +304.15997 CC BY-NC 24.457130000000003 Price et al., RECETOX, Masaryk University (CZ) Melatonin_1TMS +543.21246 CC BY-NC 25.64368 Price et al., RECETOX, Masaryk University (CZ) Inosine_4TMS +242.02328 CC BY-NC 14.338119999999998 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_1TMS +304.15579 CC BY-NC 14.21252 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_2TMS +268.11243 CC BY-NC 17.08024 Price et al., RECETOX, Masaryk University (CZ) Homoveratric_acid_1TMS +434.2149 CC BY-NC 19.25111 Price et al., RECETOX, Masaryk University (CZ) Mannitol_6TMS +222.14323 CC BY-NC 13.21728 Price et al., RECETOX, Masaryk University (CZ) Thymol_1TMS +406.18625 CC BY-NC 22.125210000000003 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_3TMS +331.14139 CC BY-NC 21.53768 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_2TMS +378.10901 CC BY-NC 17.33549 Price et al., RECETOX, Masaryk University (CZ) trans-Aconitic acid_3TMS +468.37778 CC BY-NC 32.64982 Price et al., RECETOX, Masaryk University (CZ) Ergosterol_1TMS +277.10928 CC BY-NC 14.212919999999999 Price et al., RECETOX, Masaryk University (CZ) 3-Methylglutaric acid_2TMS +396.19299 CC BY-NC 17.0747 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS +413.3653 CC BY-NC 33.00418 Price et al., RECETOX, Masaryk University (CZ) Cholestenone +434.21451 CC BY-NC 19.32941 Price et al., RECETOX, Masaryk University (CZ) Sorbitol_6TMS +269.13876 CC BY-NC 12.9949 Price et al., RECETOX, Masaryk University (CZ) Isoleucine_2TMS +464.2132 CC BY-NC 18.61884 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 1 +555.26501 CC BY-NC 18.71707 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 2 +249.05966 CC BY-NC 13.50603 Price et al., RECETOX, Masaryk University (CZ) Fumaric acid_2TMS +468.15952 CC BY-NC 18.01269 Price et al., RECETOX, Masaryk University (CZ) Isocitric acid_4TMS +204.09969 CC BY-NC 12.46784 Price et al., RECETOX, Masaryk University (CZ) Urea_2TMS +276.15033 CC BY-NC 11.99655 Price et al., RECETOX, Masaryk University (CZ) Urea_3TMS +643.29096 CC BY-NC 27.61007 Price et al., RECETOX, Masaryk University (CZ) Guanosine_5TMS +371.18732 CC BY-NC 19.14512 Price et al., RECETOX, Masaryk University (CZ) Histidine_3TMS +443.22736 CC BY-NC 21.468670000000003 Price et al., RECETOX, Masaryk University (CZ) Histidine_4TMS +421.19458 CC BY-NC 16.40562 Price et al., RECETOX, Masaryk University (CZ) Xylose_4TMS +190.07045 CC BY-NC 12.69712 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_1TMS +392.20975 CC BY-NC 19.40186 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_3TMS +384.16013 CC BY-NC 18.15935 Price et al., RECETOX, Masaryk University (CZ) 3,4-Dihydroxybenzeneacetic acid_3TMS +476.27365 CC BY-NC 18.70232 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_4TMS +318.15744 CC BY-NC 20.988400000000002 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_2TMS +389.18936 CC BY-NC 20.48997 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_3TMS +520.3761 CC BY-NC 32.90675 Price et al., RECETOX, Masaryk University (CZ) Lithocholic acid_2TMS +464.2132 CC BY-NC 18.68664 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 1 +402.17654 CC BY-NC 18.95068 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 2 +390.23691 CC BY-NC 22.742649999999998 Price et al., RECETOX, Masaryk University (CZ) Tetradecanedioic acid_2TMS +596.39124 CC BY-NC 37.06675 Price et al., RECETOX, Masaryk University (CZ) Deoxycholic acid_3TMS +396.19266 CC BY-NC 17.06712 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS +459.14395 CC BY-NC 18.201790000000003 Price et al., RECETOX, Masaryk University (CZ) Phosphoserine_4TMS +337.11273 CC BY-NC 14.79336 Price et al., RECETOX, Masaryk University (CZ) Malic acid_3TMS +256.10553 CC BY-NC 13.40716 Price et al., RECETOX, Masaryk University (CZ) Uracil_2TMS +555.25403 CC BY-NC 26.267229999999998 Price et al., RECETOX, Masaryk University (CZ) Adenosine_4TMS +627.2951 CC BY-NC 26.948249999999998 Price et al., RECETOX, Masaryk University (CZ) Adenosine_5TMS +324.98636 CC BY-NC 19.250799999999998 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_2TMS +476.2366 CC BY-NC 18.50038 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_4TMS +308.15137 CC BY-NC 15.26173 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_3TMS +401.98407 CC BY-NC 17.44992 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_3TMS +247.11795 CC BY-NC 12.677650000000002 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_2TMS +219.10622 CC BY-NC 11.60418 Price et al., RECETOX, Masaryk University (CZ) Sarcosine_2TMS +262.10492 CC BY-NC 12.26577 Price et al., RECETOX, Masaryk University (CZ) 2-Methylmalonic acid_2TMS +273.12122 CC BY-NC 15.18258 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS +391.166 CC BY-NC 16.54213 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_3TMS +330.10126 CC BY-NC 16.62921 Price et al., RECETOX, Masaryk University (CZ) Taurine_3TMS +508.25763 CC BY-NC 20.813139999999997 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_4TMS +467.15692 CC BY-NC 18.00533 Price et al., RECETOX, Masaryk University (CZ) Citric acid_4TMS +581.29388 CC BY-NC 20.68947 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 1 +372.12848 CC BY-NC 17.3 Price et al., RECETOX, Masaryk University (CZ) Orotic acid_3TMS +434.20194 CC BY-NC 20.910439999999998 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 2 +373.20316 CC BY-NC 18.0872 Price et al., RECETOX, Masaryk University (CZ) Arginine_3TMS +539.2533 CC BY-NC 35.4185 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 1 +648.42804 CC BY-NC 35.77725 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 2 +410.17297 CC BY-NC 15.48223 Price et al., RECETOX, Masaryk University (CZ) Threonic acid_4TMS +325.00406 CC BY-NC 13.83911 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 2 +334.17438 CC BY-NC 18.842850000000002 Price et al., RECETOX, Masaryk University (CZ) Sebacid acid_2TMS +312.11047 CC BY-NC 15.99903 Price et al., RECETOX, Masaryk University (CZ) Hypotaurine_3TMS +333.12225 CC BY-NC 20.64473 Price et al., RECETOX, Masaryk University (CZ) Kynurenic acid_2TMS +390.21848 CC BY-NC 17.514860000000002 Price et al., RECETOX, Masaryk University (CZ) Theanine_3TMS +318.1786 CC BY-NC 17.67969 Price et al., RECETOX, Masaryk University (CZ) Theanine_2TMS +311.11298 CC BY-NC 16.911379999999998 Price et al., RECETOX, Masaryk University (CZ) 4-Methoxymandelic acid_2TMS +404.23398 CC BY-NC 20.991770000000002 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_3TMS +476.27362 CC BY-NC 20.62792 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_4TMS +298.28644 CC BY-NC 21.230880000000003 Price et al., RECETOX, Masaryk University (CZ) Methyl stearate +334.18509 CC BY-NC 17.18079 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_3TMS +275.17328 CC BY-NC 14.89369 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_2TMS +305.14038 CC BY-NC 16.86939 Price et al., RECETOX, Masaryk University (CZ) Suberic acid_2TMS +234.10721 CC BY-NC 15.64514 Price et al., RECETOX, Masaryk University (CZ) alpha-Methylcinammic acid_1TMS +250.96794 CC BY-NC 13.0831 Price et al., RECETOX, Masaryk University (CZ) Maleic acid_2TMS +334.14865 CC BY-NC 15.131310000000001 Price et al., RECETOX, Masaryk University (CZ) Hydroxyproline_3TMS +498.91568 CC BY-NC 22.72319 Price et al., RECETOX, Masaryk University (CZ) Cystine_4TMS +260.14963 CC BY-NC 13.168510000000001 Price et al., RECETOX, Masaryk University (CZ) Norleucine_2TMS +329.17691 CC BY-NC 15.45214 Price et al., RECETOX, Masaryk University (CZ) Creatinine_3TMS +338.13629 CC BY-NC 20.775940000000002 Price et al., RECETOX, Masaryk University (CZ) Ferulic acid_2TMS +263.09412 CC BY-NC 13.960820000000002 Price et al., RECETOX, Masaryk University (CZ) Glutaric acid_2TMS +293.12958 CC BY-NC 15.08447 Price et al., RECETOX, Masaryk University (CZ) Methionine_2TMS +340.14175 CC BY-NC 22.749720000000003 Price et al., RECETOX, Masaryk University (CZ) Cysteine_4TMS +335.18893 CC BY-NC 15.42761 Price et al., RECETOX, Masaryk University (CZ) Cysteine_3TMS +305.15805 CC BY-NC 14.205060000000001 Price et al., RECETOX, Masaryk University (CZ) beta-Alanine_3TMS +263.10043 CC BY-NC 16.74306 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_1TMS +335.06458 CC BY-NC 16.53322 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_2TMS +434.26306 CC BY-NC 19.08314 Price et al., RECETOX, Masaryk University (CZ) Lysine_4TMS +362.22369 CC BY-NC 16.87725 Price et al., RECETOX, Masaryk University (CZ) Lysine_3TMS +381.16385 CC BY-NC 17.64405 Price et al., RECETOX, Masaryk University (CZ) Methionine sulfoxide_3TMS +261.10855 CC BY-NC 12.260340000000001 Price et al., RECETOX, Masaryk University (CZ) Valine_2TMS +390.15857 CC BY-NC 18.83896 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 1 +388.14252 CC BY-NC 19.22836 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 2 +451.21841 CC BY-NC 26.14971 Price et al., RECETOX, Masaryk University (CZ) Sucrose_8TMS +267.11365 CC BY-NC 13.37622 Price et al., RECETOX, Masaryk University (CZ) Itaconic acid_2TMS +462.20978 CC BY-NC 17.82877 Price et al., RECETOX, Masaryk University (CZ) Shikimic acid_4TMS +469.23215 CC BY-NC 19.48663 Price et al., RECETOX, Masaryk University (CZ) Epinepherine_4TMS +305.16257 CC BY-NC 18.83718 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_2TMS +232.11545 CC BY-NC 18.21623 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_1TMS +383.16971 CC BY-NC 19.25553 Price et al., RECETOX, Masaryk University (CZ) Tyrosine_3TMS +419.12936 CC BY-NC 20.58391 Price et al., RECETOX, Masaryk University (CZ) 3-Chlorotyrosine_3TMS +229.11282 CC BY-NC 15.22196 Price et al., RECETOX, Masaryk University (CZ) Acetylproline_1TMS +312.1207 CC BY-NC 17.46645 Price et al., RECETOX, Masaryk University (CZ) Vanillic acid_2TMS +335.17609 CC BY-NC 14.38379 Price et al., RECETOX, Masaryk University (CZ) Homoserine_3TMS +404.14093 CC BY-NC 16.58598 Price et al., RECETOX, Masaryk University (CZ) Homoserine_4TMS +384.16022 CC BY-NC 18.134159999999998 Price et al., RECETOX, Masaryk University (CZ) Homogentisic acid_3TMS +418.99484 CC BY-NC 25.0527 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_4TMS +351.15323 CC BY-NC 16.45979 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_3TMS +464.18985 CC BY-NC 19.32408 Price et al., RECETOX, Masaryk University (CZ) Ascorbic acid_4TMS +498.86856 CC BY-NC 27.28015 Price et al., RECETOX, Masaryk University (CZ) Spermine_6TMS +578.1349 CC BY-NC 22.383319999999998 Price et al., RECETOX, Masaryk University (CZ) Spermine_derivative +484.40952 CC BY-NC 32.80406 Price et al., RECETOX, Masaryk University (CZ) Stigmasterol_1TMS +194.07974 CC BY-NC 18.439970000000002 Price et al., RECETOX, Masaryk University (CZ) Caffeine +509.22403 CC BY-NC 20.77476 Price et al., RECETOX, Masaryk University (CZ) Myo-inositol_6TMS +176.09434 CC BY-NC 17.04209 Price et al., RECETOX, Masaryk University (CZ) Cotinine +372.27695 CC BY-NC 29.407069999999997 Price et al., RECETOX, Masaryk University (CZ) Progesterone +266.10165 CC BY-NC 17.91219 Price et al., RECETOX, Masaryk University (CZ) Acetylphenylalanine_1TMS +351.16812 CC BY-NC 17.73636 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_2TMS +456.18604 CC BY-NC 20.792170000000002 Price et al., RECETOX, Masaryk University (CZ) Uric acid_4TMS +261.0784 CC BY-NC 13.44988 Price et al., RECETOX, Masaryk University (CZ) Citraconic acid_2TMS +314.08749 CC BY-NC 17.08782 Price et al., RECETOX, Masaryk University (CZ) Quinolinic aicd_2TMS +405.18152 CC BY-NC 17.36717 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_3TMS +320.11572 CC BY-NC 17.59747 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_2TMS +464.252 CC BY-NC 24.461550000000003 Price et al., RECETOX, Masaryk University (CZ) Serotonin_4TMS +390.19714 CC BY-NC 24.74028 Price et al., RECETOX, Masaryk University (CZ) Serotonin_3TMS +368.15134 CC BY-NC 19.98854 Price et al., RECETOX, Masaryk University (CZ) Xanthine_3TMS +308.13397 CC BY-NC 13.53518 Price et al., RECETOX, Masaryk University (CZ) Serine_3TMS +380.17392 CC BY-NC 15.599210000000001 Price et al., RECETOX, Masaryk University (CZ) Serine_4TMS +462.21869 CC BY-NC 23.62292 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_3TMS +390.17914 CC BY-NC 24.179789999999997 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 1 +503.2298 CC BY-NC 24.79712 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_derivative +386.14746 CC BY-NC 25.318 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 2 +304.17181 CC BY-NC 19.506590000000003 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_2TMS +475.0034 CC BY-NC 21.37466 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_derivative +359.02829 CC BY-NC 21.9785 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS +374.20206 CC BY-NC 22.10789 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS +416.25623 CC BY-NC 26.840390000000003 Price et al., RECETOX, Masaryk University (CZ) Estradiol_2TMS +414.24042 CC BY-NC 27.173270000000002 Price et al., RECETOX, Masaryk University (CZ) Dehydroestradiol_2TMS +426.20065 CC BY-NC 21.742289999999997 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_3TMS +484.6163 CC BY-NC 21.27988 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_4TMS +363.17108 CC BY-NC 16.038130000000002 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 1 +328.2792 CC BY-NC 20.317539999999997 Price et al., RECETOX, Masaryk University (CZ) Palmitic acid_1TMS +350.14514 CC BY-NC 21.492800000000003 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_2TMS +341.01743 CC BY-NC 21.40445 Price et al., RECETOX, Masaryk University (CZ) 1-Octadecanol_1TMS +440.22937 CC BY-NC 20.63897 Price et al., RECETOX, Masaryk University (CZ) Dopamine_4TMS +369.12262 CC BY-NC 18.03491 Price et al., RECETOX, Masaryk University (CZ) Dopamine_3TMS +371.22736 CC BY-NC 26.906480000000002 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS +342.20087 CC BY-NC 26.493049999999997 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS +407.17627 CC BY-NC 21.961149999999996 Price et al., RECETOX, Masaryk University (CZ) 5-Hydroxyindole-3-acetic acid_3TMS +519.20136 CC BY-NC 24.27129 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 1 +517.20398 CC BY-NC 24.78395 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 2 +326.26367 CC BY-NC 20.12293 Price et al., RECETOX, Masaryk University (CZ) Palmitoleic acid_1TMS +246.13393 CC BY-NC 12.445070000000001 Price et al., RECETOX, Masaryk University (CZ) Norvaline_2TMS +323.03726 CC BY-NC 14.699729999999999 Price et al., RECETOX, Masaryk University (CZ) Norvaline_3TMS +261.11807 CC BY-NC 18.87648 Price et al., RECETOX, Masaryk University (CZ) Methyl-3-indolylacetate_1TMS +486.42563 CC BY-NC 33.42255 Price et al., RECETOX, Masaryk University (CZ) beta-Sitosterol_1TMS +294.134 CC BY-NC 16.22569 Price et al., RECETOX, Masaryk University (CZ) Phenylalanine_2TMS +460.95105 CC BY-NC 19.07744 Price et al., RECETOX, Masaryk University (CZ) Homocitrulline_4TMS +278.10501 CC BY-NC 14.973469999999999 Price et al., RECETOX, Masaryk University (CZ) Acetylserine_2TMS +456.37824 CC BY-NC 32.20533 Price et al., RECETOX, Masaryk University (CZ) 7-Dehydrocholesterol_1TMS +271.08026 CC BY-NC 15.06984 Price et al., RECETOX, Masaryk University (CZ) Salicylic acid_2TMS +557.59625 CC BY-NC 26.84795 Price et al., RECETOX, Masaryk University (CZ) Cytidine_5TMS +359.2977 CC BY-NC 22.35718 Price et al., RECETOX, Masaryk University (CZ) Stearic acid_1TMS +279.13321 CC BY-NC 18.66714 Price et al., RECETOX, Masaryk University (CZ) Adenine_2TMS +466.22934 CC BY-NC 18.845039999999997 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 1 +351.17252 CC BY-NC 19.25431 Price et al., RECETOX, Masaryk University (CZ) Adenine_3TMS +480.24384 CC BY-NC 19.07299 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 2 +323.13168 CC BY-NC 17.99822 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_2TMS +238.07059 CC BY-NC 18.42755 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_1TMS +458.97305 CC BY-NC 17.83803 Price et al., RECETOX, Masaryk University (CZ) 2-Deoxyglucose_4TMS +359.11441 CC BY-NC 17.34565 Price et al., RECETOX, Masaryk University (CZ) 2,3-Dihydroxybenzoic acid_3TMS +468.37845 CC BY-NC 30.53203 Price et al., RECETOX, Masaryk University (CZ) Ergocalciferol_TMS +270.25577 CC BY-NC 19.25397 Price et al., RECETOX, Masaryk University (CZ) Methyl palmitate +259.07892 CC BY-NC 15.51845 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 2 +256.1189 CC BY-NC 14.328589999999998 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 1 +331.14514 CC BY-NC 15.26203 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_3TMS +466.22998 CC BY-NC 18.90842 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 1 +448.21909 CC BY-NC 19.11034 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 2 +349.15625 CC BY-NC 15.103800000000001 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer +502.42047 CC BY-NC 31.471149999999998 Price et al., RECETOX, Masaryk University (CZ) alpha-Tocopherol_1TMS +502.332 CC BY-NC 22.50516 Price et al., RECETOX, Masaryk University (CZ) Spermidine_5TMS +423.76837 CC BY-NC 21.991439999999997 Price et al., RECETOX, Masaryk University (CZ) Spermidine_4TMS +255.11404 CC BY-NC 15.17806 Price et al., RECETOX, Masaryk University (CZ) Cytosine_2TMS +327.16107 CC BY-NC 16.21093 Price et al., RECETOX, Masaryk University (CZ) Cytosine_3TMS +462.2586 CC BY-NC 18.50448 Price et al., RECETOX, Masaryk University (CZ) Glycylvaline_4TMS +280.11725 CC BY-NC 18.02407 Price et al., RECETOX, Masaryk University (CZ) Hypoxanthine_2TMS +417.30649 CC BY-NC 28.51973 Price et al., RECETOX, Masaryk University (CZ) Pregnenolone_1TMS +471.2048 CC BY-NC 20.88587 Price et al., RECETOX, Masaryk University (CZ) Levodopa_4TMS +224.08672 CC BY-NC 14.578409999999998 Price et al., RECETOX, Masaryk University (CZ) 2-Methoxybenzoic acid_1TMS +531.23712 CC BY-NC 26.733739999999997 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 1 +557.9187 CC BY-NC 27.175990000000002 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 2 +306.09992 CC BY-NC 16.441679999999998 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_2TMS +322.14883 CC BY-NC 13.81929 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 1 +326.96603 CC BY-NC 16.46616 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 2 +328.98157 CC BY-NC 16.21799 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 1 +517.22162 CC BY-NC 26.81155 Price et al., RECETOX, Masaryk University (CZ) Cytidine_4TMS +456.37826 CC BY-NC 32.60078 Price et al., RECETOX, Masaryk University (CZ) Dehydrocholesterol_1TMS +466.36206 CC BY-NC 32.89183 Price et al., RECETOX, Masaryk University (CZ) Dehydroergosterol_1TMS +454.36246 CC BY-NC 32.42543 Price et al., RECETOX, Masaryk University (CZ) Cholestatrienol_1TMS +258.09448 CC BY-NC 13.040640000000002 Price et al., RECETOX, Masaryk University (CZ) Proline_2TMS diff --git a/tools/tables/test-data/interpolate/query_interpolate_rt.tabular b/tools/tables/test-data/interpolate/query_interpolate_rt.tabular new file mode 100644 index 00000000..bc1b1d34 --- /dev/null +++ b/tools/tables/test-data/interpolate/query_interpolate_rt.tabular @@ -0,0 +1,266 @@ +precursor_mz license retention_index authors compound_name RT +362.18381 CC BY-NC 2520.736 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 2 7.2481219634266925 +489.1889 CC BY-NC 2566.364 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_TMS derivative 7.337700496069004 +434.22321 CC BY-NC 2415.476 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_3TMS 6.949011804243075 +362.18381 CC BY-NC 2475.613 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 1 7.134617180165526 +136.05856 CC BY-NC 1443.328 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide 3.3565019233430204 +261.06659 CC BY-NC 1376.073 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_2TMS 3.1220231604529958 +201.11786 CC BY-NC 1292.953 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_1TMS 2.8806192451019776 +194.06293 CC BY-NC 1316.816 Price et al., RECETOX, Masaryk University (CZ) Nicotinic acid_1TMS 2.9467540450363083 +362.16293 CC BY-NC 1664.769 Price et al., RECETOX, Masaryk University (CZ) Ribose_4TMS 4.366125473784941 +342.13101 CC BY-NC 1892.004 Price et al., RECETOX, Masaryk University (CZ) Syringic acid_2TMS 5.267193046945155 +367.16711 CC BY-NC 2118.982 Price et al., RECETOX, Masaryk University (CZ) Guanine_3TMS 6.055099291874508 +439.20303 CC BY-NC 2175.041 Price et al., RECETOX, Masaryk University (CZ) Guanine_4TMS 6.22383436145032 +260.14963 CC BY-NC 1282.975 Price et al., RECETOX, Masaryk University (CZ) Leucine_2TMS 2.853317974726836 +458.17902 CC BY-NC 1951.021 Price et al., RECETOX, Masaryk University (CZ) Gallic acid_4TMS 5.511906403839568 +396.16028 CC BY-NC 2131.329 Price et al., RECETOX, Masaryk University (CZ) trans-Caffeic acid_3TMS 6.091646562259711 +396.1604 CC BY-NC 1975.29 Price et al., RECETOX, Masaryk University (CZ) cis-Caffeic acid_3TMS 5.60867209847706 +525.24902 CC BY-NC 2071.766 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 1 5.920178866623973 +579.297 CC BY-NC 2081.004 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 2 5.946197806870793 +326.1362 CC BY-NC 1761.149 Price et al., RECETOX, Masaryk University (CZ) 4-Hydroxy-3methoxyphenylacetic acid_2TMS 4.743092088606552 +278.12305 CC BY-NC 1317.247 Price et al., RECETOX, Masaryk University (CZ) Glycine_3TMS 2.9479640752130774 +270.12137 CC BY-NC 1402.643 Price et al., RECETOX, Masaryk University (CZ) Thymine_2TMS 3.2089452712858346 +348.1713 CC BY-NC 1658.764 Price et al., RECETOX, Masaryk University (CZ) Asparagine_3TMS 4.343192519565847 +368.1339 CC BY-NC 1499.852 Price et al., RECETOX, Masaryk University (CZ) Asparagine_2TMS 3.599296072071003 +420.21198 CC BY-NC 1598.743 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 1 4.094203337774629 +420.21072 CC BY-NC 1619.979 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 2 4.188056056713636 +320.15897 CC BY-NC 1782.981 Price et al., RECETOX, Masaryk University (CZ) Azelaic acid_2TMS 4.831474397390476 +319.14154 CC BY-NC 1960.418 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_2TMS 5.549998336897806 +245.10255 CC BY-NC 1919.926 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_1TMS 5.382843094675469 +355.1398 CC BY-NC 2119.143 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_2TMS 6.05557260906063 +426.17551 CC BY-NC 2085.942 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_3TMS 5.960108811368132 +518.24091 CC BY-NC 1900.622 Price et al., RECETOX, Masaryk University (CZ) Allantoin_5TMS 5.3025649872865355 +446.20102 CC BY-NC 1877.684 Price et al., RECETOX, Masaryk University (CZ) Allantoin_4TMS 5.209118259754561 +374.16168 CC BY-NC 2065.527 Price et al., RECETOX, Masaryk University (CZ) Allantoin_3TMS 5.90253865677221 +252.10365 CC BY-NC 1988.727 Price et al., RECETOX, Masaryk University (CZ) Theobromine_1TMS 5.65944936257908 +473.1601 CC BY-NC 2310.707 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 1 6.631581399081059 +472.16409 CC BY-NC 2332.412 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 2 6.6955556780884935 +434.21536 CC BY-NC 1936.412 Price et al., RECETOX, Masaryk University (CZ) Galactitol_6TMS 5.4516307464067655 +422.21552 CC BY-NC 1713.998 Price et al., RECETOX, Masaryk University (CZ) Ribitol_5TMS 4.55441174372676 +363.17084 CC BY-NC 1611.723 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 2 4.152543026755524 +273.12088 CC BY-NC 1519.766 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS 3.697004070497553 +285.13287 CC BY-NC 1528.459 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_2TMS 3.741090592975653 +460.40933 CC BY-NC 3195.161 Price et al., RECETOX, Masaryk University (CZ) Cholestanol_1TMS 8.781910602792141 +249.07844 CC BY-NC 1318.455 Price et al., RECETOX, Masaryk University (CZ) Succinic acid_1TMS 2.951359117614298 +598.29169 CC BY-NC 2734.555 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 1 7.6623204786127275 +624.3072 CC BY-NC 2762.246 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 2 7.714275198141205 +292.13931 CC BY-NC 1366.752 Price et al., RECETOX, Masaryk University (CZ) Alanine_3TMS 3.0929678312285684 +227.02199 CC BY-NC 1133.662 Price et al., RECETOX, Masaryk University (CZ) Alanine_2TMS 2.4134751414060034 +232.07872 CC BY-NC 1772.129 Price et al., RECETOX, Masaryk University (CZ) Indole-2-carboxylic acid_1TMS 4.7875615536883 +273.11054 CC BY-NC 1223.943 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_2TMS 2.6911733058721605 +415.03641 CC BY-NC 1722.841 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_4TMS 4.58927521444164 +300.2475 CC BY-NC 1839.995 Price et al., RECETOX, Masaryk University (CZ) Myristic acid_1TMS 5.058912058161569 +306.13684 CC BY-NC 1512.481 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer 3.6606349223994292 +333.15714 CC BY-NC 2080.405 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid 5.944511539027266 +261.11783 CC BY-NC 2031.59 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid_1TMS 5.803156515758376 +305.12579 CC BY-NC 2023.71 Price et al., RECETOX, Masaryk University (CZ) Indole-3-carboxylic acid_2TMS 5.778671783789439 +451.18115 CC BY-NC 1874.721 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,5-lactone 5.197193853780369 +466.20514 CC BY-NC 1888.373 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,4-lactone 5.252390894554229 +614.27368 CC BY-NC 1994.983 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid_6TMS 5.682207106790647 +377.16287 CC BY-NC 1917.593 Price et al., RECETOX, Masaryk University (CZ) Gluconolactone 5.373097819785549 +208.0979 CC BY-NC 1456.937 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide_1TMS 3.410532868746583 +466.22858 CC BY-NC 1877.592 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 1 5.208747586122066 +448.21866 CC BY-NC 1895.569 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 2 5.281782733831239 +376.19946 CC BY-NC 2384.715 Price et al., RECETOX, Masaryk University (CZ) Melatonin_2TMS 6.852519501017385 +304.15997 CC BY-NC 2445.713 Price et al., RECETOX, Masaryk University (CZ) Melatonin_1TMS 7.04483944019245 +543.21246 CC BY-NC 2564.368 Price et al., RECETOX, Masaryk University (CZ) Inosine_4TMS 7.33402757592327 +242.02328 CC BY-NC 1433.812 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_1TMS 3.320201434849411 +304.15579 CC BY-NC 1421.252 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_2TMS 3.2740267968123633 +268.11243 CC BY-NC 1708.024 Price et al., RECETOX, Masaryk University (CZ) Homoveratric_acid_1TMS 4.53106368618474 +434.2149 CC BY-NC 1925.111 Price et al., RECETOX, Masaryk University (CZ) Mannitol_6TMS 5.404508415472799 +222.14323 CC BY-NC 1321.728 Price et al., RECETOX, Masaryk University (CZ) Thymol_1TMS 2.96058528430428 +406.18625 CC BY-NC 2212.521 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_3TMS 6.33806719094516 +331.14139 CC BY-NC 2153.768 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_2TMS 6.159109991782635 +378.10901 CC BY-NC 1733.549 Price et al., RECETOX, Masaryk University (CZ) trans-Aconitic acid_3TMS 4.631897839622167 +468.37778 CC BY-NC 3264.982 Price et al., RECETOX, Masaryk University (CZ) Ergosterol_1TMS 9.065607996257825 +277.10928 CC BY-NC 1421.292 Price et al., RECETOX, Masaryk University (CZ) 3-Methylglutaric acid_2TMS 3.2741708533160097 +396.19299 CC BY-NC 1707.47 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS 4.528907652076575 +413.3653 CC BY-NC 3300.418 Price et al., RECETOX, Masaryk University (CZ) Cholestenone 9.20146046060709 +434.21451 CC BY-NC 1932.941 Price et al., RECETOX, Masaryk University (CZ) Sorbitol_6TMS 5.437185139233706 +269.13876 CC BY-NC 1299.49 Price et al., RECETOX, Masaryk University (CZ) Isoleucine_2TMS 2.8985939273551 +464.2132 CC BY-NC 1861.884 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 1 5.145817595857719 +555.26501 CC BY-NC 1871.707 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 2 5.185091845779339 +249.05966 CC BY-NC 1350.603 Price et al., RECETOX, Masaryk University (CZ) Fumaric acid_2TMS 3.044120353339771 +468.15952 CC BY-NC 1801.269 Price et al., RECETOX, Masaryk University (CZ) Isocitric acid_4TMS 4.90508309309253 +204.09969 CC BY-NC 1246.784 Price et al., RECETOX, Masaryk University (CZ) Urea_2TMS 2.754529495614425 +276.15033 CC BY-NC 1199.655 Price et al., RECETOX, Masaryk University (CZ) Urea_3TMS 2.62171901254956 +643.29096 CC BY-NC 2761.007 Price et al., RECETOX, Masaryk University (CZ) Guanosine_5TMS 7.7118151282201906 +371.18732 CC BY-NC 1914.512 Price et al., RECETOX, Masaryk University (CZ) Histidine_3TMS 5.360237577828186 +443.22736 CC BY-NC 2146.867 Price et al., RECETOX, Masaryk University (CZ) Histidine_4TMS 6.138245931071317 +421.19458 CC BY-NC 1640.562 Price et al., RECETOX, Masaryk University (CZ) Xylose_4TMS 4.272305024440942 +190.07045 CC BY-NC 1269.712 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_1TMS 2.8171629114733294 +392.20975 CC BY-NC 1940.186 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_3TMS 5.467294206126632 +384.16013 CC BY-NC 1815.935 Price et al., RECETOX, Masaryk University (CZ) 3,4-Dihydroxybenzeneacetic acid_3TMS 4.963561365764031 +476.27365 CC BY-NC 1870.232 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_4TMS 5.179178851752336 +318.15744 CC BY-NC 2098.84 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_2TMS 5.996682458626514 +389.18936 CC BY-NC 2048.997 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_3TMS 5.855095226508968 +520.3761 CC BY-NC 3290.675 Price et al., RECETOX, Masaryk University (CZ) Lithocholic acid_2TMS 9.166370101937632 +464.2132 CC BY-NC 1868.664 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 1 5.172899525485256 +402.17654 CC BY-NC 1895.068 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 2 5.279728882591327 +390.23691 CC BY-NC 2274.265 Price et al., RECETOX, Masaryk University (CZ) Tetradecanedioic acid_2TMS 6.523680321414422 +596.39124 CC BY-NC 3706.675 Price et al., RECETOX, Masaryk University (CZ) Deoxycholic acid_3TMS 11.04837323084504 +396.19266 CC BY-NC 1706.712 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS 4.52596032049395 +459.14395 CC BY-NC 1820.179 Price et al., RECETOX, Masaryk University (CZ) Phosphoserine_4TMS 4.9804126669930415 +337.11273 CC BY-NC 1479.336 Price et al., RECETOX, Masaryk University (CZ) Malic acid_3TMS 3.505360516582923 +256.10553 CC BY-NC 1340.716 Price et al., RECETOX, Masaryk University (CZ) Uracil_2TMS 3.015030718390016 +555.25403 CC BY-NC 2626.723 Price et al., RECETOX, Masaryk University (CZ) Adenosine_4TMS 7.452865627363756 +627.2951 CC BY-NC 2694.825 Price et al., RECETOX, Masaryk University (CZ) Adenosine_5TMS 7.59024337724521 +324.98636 CC BY-NC 1925.08 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_2TMS 5.4043788999043025 +476.2366 CC BY-NC 1850.038 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_4TMS 5.09871430408975 +308.15137 CC BY-NC 1526.173 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_3TMS 3.729437498688706 +401.98407 CC BY-NC 1744.992 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_3TMS 4.677824911544123 +247.11795 CC BY-NC 1267.765 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_2TMS 2.81185868120309 +219.10622 CC BY-NC 1160.418 Price et al., RECETOX, Masaryk University (CZ) Sarcosine_2TMS 2.502205019183438 +262.10492 CC BY-NC 1226.577 Price et al., RECETOX, Masaryk University (CZ) 2-Methylmalonic acid_2TMS 2.698557942365996 +273.12122 CC BY-NC 1518.258 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS 3.6894267466627975 +391.166 CC BY-NC 1654.213 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_3TMS 4.325691812942683 +330.10126 CC BY-NC 1662.921 Price et al., RECETOX, Masaryk University (CZ) Taurine_3TMS 4.359084290952733 +508.25763 CC BY-NC 2081.314 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_4TMS 5.947070553499146 +467.15692 CC BY-NC 1800.533 Price et al., RECETOX, Masaryk University (CZ) Citric acid_4TMS 4.902135506831701 +581.29388 CC BY-NC 2068.947 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 1 5.912219445317769 +372.12848 CC BY-NC 1730.0 Price et al., RECETOX, Masaryk University (CZ) Orotic acid_3TMS 4.617727772009841 +434.20194 CC BY-NC 2091.044 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 2 5.974520248099473 +373.20316 CC BY-NC 1808.72 Price et al., RECETOX, Masaryk University (CZ) Arginine_3TMS 4.934848243267241 +539.2533 CC BY-NC 3541.85 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 1 10.100695082432104 +648.42804 CC BY-NC 3577.725 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 2 10.282996528000915 +410.17297 CC BY-NC 1548.223 Price et al., RECETOX, Masaryk University (CZ) Threonic acid_4TMS 3.842815723157722 +325.00406 CC BY-NC 1383.911 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 2 3.1470012548124995 +334.17438 CC BY-NC 1884.285 Price et al., RECETOX, Masaryk University (CZ) Sebacid acid_2TMS 5.235790730445155 +312.11047 CC BY-NC 1599.903 Price et al., RECETOX, Masaryk University (CZ) Hypotaurine_3TMS 4.09955385055339 +333.12225 CC BY-NC 2064.473 Price et al., RECETOX, Masaryk University (CZ) Kynurenic acid_2TMS 5.899548499050379 +390.21848 CC BY-NC 1751.486 Price et al., RECETOX, Masaryk University (CZ) Theanine_3TMS 4.704014906875879 +318.1786 CC BY-NC 1767.969 Price et al., RECETOX, Masaryk University (CZ) Theanine_2TMS 4.7707118148921275 +311.11298 CC BY-NC 1691.138 Price et al., RECETOX, Masaryk University (CZ) 4-Methoxymandelic acid_2TMS 4.466095106465019 +404.23398 CC BY-NC 2099.177 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_3TMS 5.997645646841121 +476.27362 CC BY-NC 2062.792 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_4TMS 5.894772033149257 +298.28644 CC BY-NC 2123.088 Price et al., RECETOX, Masaryk University (CZ) Methyl stearate 6.067198360535161 +334.18509 CC BY-NC 1718.079 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_3TMS 4.5704590010394615 +275.17328 CC BY-NC 1489.369 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_2TMS 3.5504084399804774 +305.14038 CC BY-NC 1686.939 Price et al., RECETOX, Masaryk University (CZ) Suberic acid_2TMS 4.450138621127062 +234.10721 CC BY-NC 1564.514 Price et al., RECETOX, Masaryk University (CZ) alpha-Methylcinammic acid_1TMS 3.9265310547367207 +250.96794 CC BY-NC 1308.31 Price et al., RECETOX, Masaryk University (CZ) Maleic acid_2TMS 2.9230013587187655 +334.14865 CC BY-NC 1513.131 Price et al., RECETOX, Masaryk University (CZ) Hydroxyproline_3TMS 3.663854314458941 +498.91568 CC BY-NC 2272.319 Price et al., RECETOX, Masaryk University (CZ) Cystine_4TMS 6.517884130124581 +260.14963 CC BY-NC 1316.851 Price et al., RECETOX, Masaryk University (CZ) Norleucine_2TMS 2.946852282510461 +329.17691 CC BY-NC 1545.214 Price et al., RECETOX, Masaryk University (CZ) Creatinine_3TMS 3.82727729621824 +338.13629 CC BY-NC 2077.594 Price et al., RECETOX, Masaryk University (CZ) Ferulic acid_2TMS 5.936598707420277 +263.09412 CC BY-NC 1396.082 Price et al., RECETOX, Masaryk University (CZ) Glutaric acid_2TMS 3.1868675808627214 +293.12958 CC BY-NC 1508.447 Price et al., RECETOX, Masaryk University (CZ) Methionine_2TMS 3.6407809204025168 +340.14175 CC BY-NC 2274.972 Price et al., RECETOX, Masaryk University (CZ) Cysteine_4TMS 6.52578525887413 +335.18893 CC BY-NC 1542.761 Price et al., RECETOX, Masaryk University (CZ) Cysteine_3TMS 3.8146112929910445 +305.15805 CC BY-NC 1420.506 Price et al., RECETOX, Masaryk University (CZ) beta-Alanine_3TMS 3.271343550935199 +263.10043 CC BY-NC 1674.306 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_1TMS 4.402308260166768 +335.06458 CC BY-NC 1653.322 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_2TMS 4.322250856539917 +434.26306 CC BY-NC 1908.314 Price et al., RECETOX, Masaryk University (CZ) Lysine_4TMS 5.334424681030788 +362.22369 CC BY-NC 1687.725 Price et al., RECETOX, Masaryk University (CZ) Lysine_3TMS 4.4531216462470935 +381.16385 CC BY-NC 1764.405 Price et al., RECETOX, Masaryk University (CZ) Methionine sulfoxide_3TMS 4.756276349442844 +261.10855 CC BY-NC 1226.034 Price et al., RECETOX, Masaryk University (CZ) Valine_2TMS 2.697037574346855 +390.15857 CC BY-NC 1883.896 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 1 5.234214520309086 +388.14252 CC BY-NC 1922.836 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 2 5.395002553931298 +451.21841 CC BY-NC 2614.971 Price et al., RECETOX, Masaryk University (CZ) Sucrose_8TMS 7.4292339824081415 +267.11365 CC BY-NC 1337.622 Price et al., RECETOX, Masaryk University (CZ) Itaconic acid_2TMS 3.006039852469469 +462.20978 CC BY-NC 1782.877 Price et al., RECETOX, Masaryk University (CZ) Shikimic acid_4TMS 4.831054089602621 +469.23215 CC BY-NC 1948.663 Price et al., RECETOX, Masaryk University (CZ) Epinepherine_4TMS 5.502251772451443 +305.16257 CC BY-NC 1883.718 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_2TMS 5.233493463683389 +232.11545 CC BY-NC 1821.623 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_1TMS 4.986141142621307 +383.16971 CC BY-NC 1925.553 Price et al., RECETOX, Masaryk University (CZ) Tyrosine_3TMS 5.406354990924065 +419.12936 CC BY-NC 2058.391 Price et al., RECETOX, Masaryk University (CZ) 3-Chlorotyrosine_3TMS 5.882215986133186 +229.11282 CC BY-NC 1522.196 Price et al., RECETOX, Masaryk University (CZ) Acetylproline_1TMS 3.7092619254740935 +312.1207 CC BY-NC 1746.645 Price et al., RECETOX, Masaryk University (CZ) Vanillic acid_2TMS 4.684484237650644 +335.17609 CC BY-NC 1438.379 Price et al., RECETOX, Masaryk University (CZ) Homoserine_3TMS 3.3374764380716306 +404.14093 CC BY-NC 1658.598 Price et al., RECETOX, Masaryk University (CZ) Homoserine_4TMS 4.3425561998367534 +384.16022 CC BY-NC 1813.416 Price et al., RECETOX, Masaryk University (CZ) Homogentisic acid_3TMS 4.953546998605186 +418.99484 CC BY-NC 2505.27 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_4TMS 7.2128675299936 +351.15323 CC BY-NC 1645.979 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_3TMS 4.2936756879718185 +464.18985 CC BY-NC 1932.408 Price et al., RECETOX, Masaryk University (CZ) Ascorbic acid_4TMS 5.4349641509970885 +498.86856 CC BY-NC 2728.015 Price et al., RECETOX, Masaryk University (CZ) Spermine_6TMS 7.650616132209053 +578.1349 CC BY-NC 2238.332 Price et al., RECETOX, Masaryk University (CZ) Spermine_derivative 6.416086991175791 +484.40952 CC BY-NC 3280.406 Price et al., RECETOX, Masaryk University (CZ) Stigmasterol_1TMS 9.127300979329974 +194.07974 CC BY-NC 1843.997 Price et al., RECETOX, Masaryk University (CZ) Caffeine 5.074763825852821 +509.22403 CC BY-NC 2077.476 Price et al., RECETOX, Masaryk University (CZ) Myo-inositol_6TMS 5.936266517174917 +176.09434 CC BY-NC 1704.209 Price et al., RECETOX, Masaryk University (CZ) Cotinine 4.516249867392151 +372.27695 CC BY-NC 2940.707 Price et al., RECETOX, Masaryk University (CZ) Progesterone 8.193381001279805 +266.10165 CC BY-NC 1791.219 Price et al., RECETOX, Masaryk University (CZ) Acetylphenylalanine_1TMS 4.864716107365632 +351.16812 CC BY-NC 1773.636 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_2TMS 4.793664466849357 +456.18604 CC BY-NC 2079.217 Price et al., RECETOX, Masaryk University (CZ) Uric acid_4TMS 5.941167396601378 +261.0784 CC BY-NC 1344.988 Price et al., RECETOX, Masaryk University (CZ) Citraconic acid_2TMS 3.0275304754301344 +314.08749 CC BY-NC 1708.782 Price et al., RECETOX, Masaryk University (CZ) Quinolinic aicd_2TMS 4.534016230539935 +405.18152 CC BY-NC 1736.717 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_3TMS 4.644578835758108 +320.11572 CC BY-NC 1759.747 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_2TMS 4.7374169426080925 +464.252 CC BY-NC 2446.155 Price et al., RECETOX, Masaryk University (CZ) Serotonin_4TMS 7.046217562622479 +390.19714 CC BY-NC 2474.028 Price et al., RECETOX, Masaryk University (CZ) Serotonin_3TMS 7.1300804106966496 +368.15134 CC BY-NC 1998.854 Price et al., RECETOX, Masaryk University (CZ) Xanthine_3TMS 5.6959732671312855 +308.13397 CC BY-NC 1353.518 Price et al., RECETOX, Masaryk University (CZ) Serine_3TMS 3.052808911759839 +380.17392 CC BY-NC 1559.921 Price et al., RECETOX, Masaryk University (CZ) Serine_4TMS 3.9030499284566726 +462.21869 CC BY-NC 2362.292 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_3TMS 6.784419048717914 +390.17914 CC BY-NC 2417.979 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 1 6.956987469937696 +503.2298 CC BY-NC 2479.712 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_derivative 7.146204833823661 +386.14746 CC BY-NC 2531.8 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 2 7.2714184152340025 +304.17181 CC BY-NC 1950.659 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_2TMS 5.5104264689439635 +475.0034 CC BY-NC 2137.466 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_derivative 6.1099807517921 +359.02829 CC BY-NC 2197.85 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS 6.293449147638638 +374.20206 CC BY-NC 2210.789 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS 6.332809970388428 +416.25623 CC BY-NC 2684.039 Price et al., RECETOX, Masaryk University (CZ) Estradiol_2TMS 7.5693801047163465 +414.24042 CC BY-NC 2717.327 Price et al., RECETOX, Masaryk University (CZ) Dehydroestradiol_2TMS 7.63155219017735 +426.20065 CC BY-NC 2174.229 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_3TMS 6.22135662682439 +484.6163 CC BY-NC 2127.988 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_4TMS 6.081709833059625 +363.17108 CC BY-NC 1603.813 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 1 4.117384423223167 +328.2792 CC BY-NC 2031.754 Price et al., RECETOX, Masaryk University (CZ) Palmitic acid_1TMS 5.803658824499167 +350.14514 CC BY-NC 2149.28 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_2TMS 6.1455313074683815 +341.01743 CC BY-NC 2140.445 Price et al., RECETOX, Masaryk University (CZ) 1-Octadecanol_1TMS 6.118915496630736 +440.22937 CC BY-NC 2063.897 Price et al., RECETOX, Masaryk University (CZ) Dopamine_4TMS 5.897912908699606 +369.12262 CC BY-NC 1803.491 Price et al., RECETOX, Masaryk University (CZ) Dopamine_3TMS 4.913973377151854 +371.22736 CC BY-NC 2690.648 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS 7.582242802462567 +342.20087 CC BY-NC 2649.305 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS 7.499117036476692 +407.17627 CC BY-NC 2196.115 Price et al., RECETOX, Masaryk University (CZ) 5-Hydroxyindole-3-acetic acid_3TMS 6.288160067297115 +519.20136 CC BY-NC 2427.129 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 1 6.986151101623792 +517.20398 CC BY-NC 2478.395 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 2 7.142505140598561 +326.26367 CC BY-NC 2012.293 Price et al., RECETOX, Masaryk University (CZ) Palmitoleic acid_1TMS 5.741825362676127 +246.13393 CC BY-NC 1244.507 Price et al., RECETOX, Masaryk University (CZ) Norvaline_2TMS 2.748271788709345 +323.03726 CC BY-NC 1469.973 Price et al., RECETOX, Masaryk University (CZ) Norvaline_3TMS 3.4647871443618192 +261.11807 CC BY-NC 1887.648 Price et al., RECETOX, Masaryk University (CZ) Methyl-3-indolylacetate_1TMS 5.24944199854047 +486.42563 CC BY-NC 3342.255 Price et al., RECETOX, Masaryk University (CZ) beta-Sitosterol_1TMS 9.331518986178617 +294.134 CC BY-NC 1622.569 Price et al., RECETOX, Masaryk University (CZ) Phenylalanine_2TMS 4.1989713540268445 +460.95105 CC BY-NC 1907.744 Price et al., RECETOX, Masaryk University (CZ) Homocitrulline_4TMS 5.332056095687915 +278.10501 CC BY-NC 1497.347 Price et al., RECETOX, Masaryk University (CZ) Acetylserine_2TMS 3.587440282705358 +456.37824 CC BY-NC 3220.533 Price et al., RECETOX, Masaryk University (CZ) 7-Dehydrocholesterol_1TMS 8.880998415465985 +271.08026 CC BY-NC 1506.984 Price et al., RECETOX, Masaryk University (CZ) Salicylic acid_2TMS 3.6336373506635673 +557.59625 CC BY-NC 2684.795 Price et al., RECETOX, Masaryk University (CZ) Cytidine_5TMS 7.570863137424369 +359.2977 CC BY-NC 2235.718 Price et al., RECETOX, Masaryk University (CZ) Stearic acid_1TMS 6.408213400845792 +279.13321 CC BY-NC 1866.714 Price et al., RECETOX, Masaryk University (CZ) Adenine_2TMS 5.165099297439333 +466.22934 CC BY-NC 1884.504 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 1 5.236678361994542 +351.17252 CC BY-NC 1925.431 Price et al., RECETOX, Masaryk University (CZ) Adenine_3TMS 5.405845315491951 +480.24384 CC BY-NC 1907.299 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 2 5.330207679514004 +323.13168 CC BY-NC 1799.822 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_2TMS 4.899286656426797 +238.07059 CC BY-NC 1842.755 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_1TMS 5.0698433745607865 +458.97305 CC BY-NC 1783.803 Price et al., RECETOX, Masaryk University (CZ) 2-Deoxyglucose_4TMS 4.834795956239019 +359.11441 CC BY-NC 1734.565 Price et al., RECETOX, Masaryk University (CZ) 2,3-Dihydroxybenzoic acid_3TMS 4.63596156580473 +468.37845 CC BY-NC 3053.203 Price et al., RECETOX, Masaryk University (CZ) Ergocalciferol_TMS 8.398530080914414 +270.25577 CC BY-NC 1925.397 Price et al., RECETOX, Masaryk University (CZ) Methyl palmitate 5.4057032730000225 +259.07892 CC BY-NC 1551.845 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 2 3.8615078611949776 +256.1189 CC BY-NC 1432.859 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 1 3.316630064434183 +331.14514 CC BY-NC 1526.203 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_3TMS 3.7295901788399397 +466.22998 CC BY-NC 1890.842 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 1 5.262449878940552 +448.21909 CC BY-NC 1911.034 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 2 5.345740866040592 +349.15625 CC BY-NC 1510.38 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer 3.6502666916040383 +502.42047 CC BY-NC 3147.115 Price et al., RECETOX, Masaryk University (CZ) alpha-Tocopherol_1TMS 8.623829764397167 +502.332 CC BY-NC 2250.516 Price et al., RECETOX, Masaryk University (CZ) Spermidine_5TMS 6.452703139283529 +423.76837 CC BY-NC 2199.144 Price et al., RECETOX, Masaryk University (CZ) Spermidine_4TMS 6.297392320220081 +255.11404 CC BY-NC 1517.806 Price et al., RECETOX, Masaryk University (CZ) Cytosine_2TMS 3.6871602269074017 +327.16107 CC BY-NC 1621.093 Price et al., RECETOX, Masaryk University (CZ) Cytosine_3TMS 4.192763411699628 +462.2586 CC BY-NC 1850.448 Price et al., RECETOX, Masaryk University (CZ) Glycylvaline_4TMS 5.1003411431856245 +280.11725 CC BY-NC 1802.407 Price et al., RECETOX, Masaryk University (CZ) Hypoxanthine_2TMS 4.909637836313574 +417.30649 CC BY-NC 2851.973 Price et al., RECETOX, Masaryk University (CZ) Pregnenolone_1TMS 7.95575589617099 +471.2048 CC BY-NC 2088.587 Price et al., RECETOX, Masaryk University (CZ) Levodopa_4TMS 5.967573368115994 +224.08672 CC BY-NC 1457.841 Price et al., RECETOX, Masaryk University (CZ) 2-Methoxybenzoic acid_1TMS 3.414214276291812 +531.23712 CC BY-NC 2673.374 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 1 7.548183869472435 +557.9187 CC BY-NC 2717.599 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 2 7.632038700986074 +306.09992 CC BY-NC 1644.168 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_2TMS 4.286561210670023 +322.14883 CC BY-NC 1381.929 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 1 3.140635678354363 +326.96603 CC BY-NC 1646.616 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 2 4.296171360077359 +328.98157 CC BY-NC 1621.799 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 1 4.19573688603876 +517.22162 CC BY-NC 2681.155 Price et al., RECETOX, Masaryk University (CZ) Cytidine_4TMS 7.563697113127376 +456.37826 CC BY-NC 3260.078 Price et al., RECETOX, Masaryk University (CZ) Dehydrocholesterol_1TMS 9.045454406887803 +466.36206 CC BY-NC 3289.183 Price et al., RECETOX, Masaryk University (CZ) Dehydroergosterol_1TMS 9.160815942950672 +454.36246 CC BY-NC 3242.543 Price et al., RECETOX, Masaryk University (CZ) Cholestatrienol_1TMS 8.972336003301246 +258.09448 CC BY-NC 1304.064 Price et al., RECETOX, Masaryk University (CZ) Proline_2TMS 2.911226441931007 diff --git a/tools/tables/test-data/query.tabular b/tools/tables/test-data/query.tabular new file mode 100644 index 00000000..aeddc4a8 --- /dev/null +++ b/tools/tables/test-data/query.tabular @@ -0,0 +1,266 @@ +precursor_mz license retention_index authors compound_name +362.18381 CC BY-NC 2520.736 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 2 +489.1889 CC BY-NC 2566.364 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_TMS derivative +434.22321 CC BY-NC 2415.476 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_3TMS +362.18381 CC BY-NC 2475.613 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 1 +136.05856 CC BY-NC 1443.328 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide +261.06659 CC BY-NC 1376.073 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_2TMS +201.11786 CC BY-NC 1292.953 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_1TMS +194.06293 CC BY-NC 1316.816 Price et al., RECETOX, Masaryk University (CZ) Nicotinic acid_1TMS +362.16293 CC BY-NC 1664.769 Price et al., RECETOX, Masaryk University (CZ) Ribose_4TMS +342.13101 CC BY-NC 1892.004 Price et al., RECETOX, Masaryk University (CZ) Syringic acid_2TMS +367.16711 CC BY-NC 2118.982 Price et al., RECETOX, Masaryk University (CZ) Guanine_3TMS +439.20303 CC BY-NC 2175.041 Price et al., RECETOX, Masaryk University (CZ) Guanine_4TMS +260.14963 CC BY-NC 1282.975 Price et al., RECETOX, Masaryk University (CZ) Leucine_2TMS +458.17902 CC BY-NC 1951.021 Price et al., RECETOX, Masaryk University (CZ) Gallic acid_4TMS +396.16028 CC BY-NC 2131.329 Price et al., RECETOX, Masaryk University (CZ) trans-Caffeic acid_3TMS +396.1604 CC BY-NC 1975.29 Price et al., RECETOX, Masaryk University (CZ) cis-Caffeic acid_3TMS +525.24902 CC BY-NC 2071.766 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 1 +579.297 CC BY-NC 2081.004 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 2 +326.1362 CC BY-NC 1761.149 Price et al., RECETOX, Masaryk University (CZ) 4-Hydroxy-3methoxyphenylacetic acid_2TMS +278.12305 CC BY-NC 1317.247 Price et al., RECETOX, Masaryk University (CZ) Glycine_3TMS +270.12137 CC BY-NC 1402.643 Price et al., RECETOX, Masaryk University (CZ) Thymine_2TMS +348.1713 CC BY-NC 1658.764 Price et al., RECETOX, Masaryk University (CZ) Asparagine_3TMS +368.1339 CC BY-NC 1499.852 Price et al., RECETOX, Masaryk University (CZ) Asparagine_2TMS +420.21198 CC BY-NC 1598.743 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 1 +420.21072 CC BY-NC 1619.979 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 2 +320.15897 CC BY-NC 1782.981 Price et al., RECETOX, Masaryk University (CZ) Azelaic acid_2TMS +319.14154 CC BY-NC 1960.418 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_2TMS +245.10255 CC BY-NC 1919.926 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_1TMS +355.1398 CC BY-NC 2119.143 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_2TMS +426.17551 CC BY-NC 2085.942 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_3TMS +518.24091 CC BY-NC 1900.622 Price et al., RECETOX, Masaryk University (CZ) Allantoin_5TMS +446.20102 CC BY-NC 1877.684 Price et al., RECETOX, Masaryk University (CZ) Allantoin_4TMS +374.16168 CC BY-NC 2065.527 Price et al., RECETOX, Masaryk University (CZ) Allantoin_3TMS +252.10365 CC BY-NC 1988.727 Price et al., RECETOX, Masaryk University (CZ) Theobromine_1TMS +473.1601 CC BY-NC 2310.707 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 1 +472.16409 CC BY-NC 2332.412 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 2 +434.21536 CC BY-NC 1936.412 Price et al., RECETOX, Masaryk University (CZ) Galactitol_6TMS +422.21552 CC BY-NC 1713.998 Price et al., RECETOX, Masaryk University (CZ) Ribitol_5TMS +363.17084 CC BY-NC 1611.723 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 2 +273.12088 CC BY-NC 1519.766 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS +285.13287 CC BY-NC 1528.459 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_2TMS +460.40933 CC BY-NC 3195.161 Price et al., RECETOX, Masaryk University (CZ) Cholestanol_1TMS +249.07844 CC BY-NC 1318.455 Price et al., RECETOX, Masaryk University (CZ) Succinic acid_1TMS +598.29169 CC BY-NC 2734.555 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 1 +624.3072 CC BY-NC 2762.246 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 2 +292.13931 CC BY-NC 1366.752 Price et al., RECETOX, Masaryk University (CZ) Alanine_3TMS +227.02199 CC BY-NC 1133.662 Price et al., RECETOX, Masaryk University (CZ) Alanine_2TMS +232.07872 CC BY-NC 1772.129 Price et al., RECETOX, Masaryk University (CZ) Indole-2-carboxylic acid_1TMS +273.11054 CC BY-NC 1223.943 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_2TMS +415.03641 CC BY-NC 1722.841 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_4TMS +300.2475 CC BY-NC 1839.995 Price et al., RECETOX, Masaryk University (CZ) Myristic acid_1TMS +306.13684 CC BY-NC 1512.481 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer +333.15714 CC BY-NC 2080.405 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid +261.11783 CC BY-NC 2031.59 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid_1TMS +305.12579 CC BY-NC 2023.71 Price et al., RECETOX, Masaryk University (CZ) Indole-3-carboxylic acid_2TMS +451.18115 CC BY-NC 1874.721 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,5-lactone +466.20514 CC BY-NC 1888.373 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,4-lactone +614.27368 CC BY-NC 1994.983 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid_6TMS +377.16287 CC BY-NC 1917.593 Price et al., RECETOX, Masaryk University (CZ) Gluconolactone +208.0979 CC BY-NC 1456.937 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide_1TMS +466.22858 CC BY-NC 1877.592 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 1 +448.21866 CC BY-NC 1895.569 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 2 +376.19946 CC BY-NC 2384.715 Price et al., RECETOX, Masaryk University (CZ) Melatonin_2TMS +304.15997 CC BY-NC 2445.713 Price et al., RECETOX, Masaryk University (CZ) Melatonin_1TMS +543.21246 CC BY-NC 2564.368 Price et al., RECETOX, Masaryk University (CZ) Inosine_4TMS +242.02328 CC BY-NC 1433.812 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_1TMS +304.15579 CC BY-NC 1421.252 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_2TMS +268.11243 CC BY-NC 1708.024 Price et al., RECETOX, Masaryk University (CZ) Homoveratric_acid_1TMS +434.2149 CC BY-NC 1925.111 Price et al., RECETOX, Masaryk University (CZ) Mannitol_6TMS +222.14323 CC BY-NC 1321.728 Price et al., RECETOX, Masaryk University (CZ) Thymol_1TMS +406.18625 CC BY-NC 2212.521 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_3TMS +331.14139 CC BY-NC 2153.768 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_2TMS +378.10901 CC BY-NC 1733.549 Price et al., RECETOX, Masaryk University (CZ) trans-Aconitic acid_3TMS +468.37778 CC BY-NC 3264.982 Price et al., RECETOX, Masaryk University (CZ) Ergosterol_1TMS +277.10928 CC BY-NC 1421.292 Price et al., RECETOX, Masaryk University (CZ) 3-Methylglutaric acid_2TMS +396.19299 CC BY-NC 1707.47 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS +413.3653 CC BY-NC 3300.418 Price et al., RECETOX, Masaryk University (CZ) Cholestenone +434.21451 CC BY-NC 1932.941 Price et al., RECETOX, Masaryk University (CZ) Sorbitol_6TMS +269.13876 CC BY-NC 1299.49 Price et al., RECETOX, Masaryk University (CZ) Isoleucine_2TMS +464.2132 CC BY-NC 1861.884 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 1 +555.26501 CC BY-NC 1871.707 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 2 +249.05966 CC BY-NC 1350.603 Price et al., RECETOX, Masaryk University (CZ) Fumaric acid_2TMS +468.15952 CC BY-NC 1801.269 Price et al., RECETOX, Masaryk University (CZ) Isocitric acid_4TMS +204.09969 CC BY-NC 1246.784 Price et al., RECETOX, Masaryk University (CZ) Urea_2TMS +276.15033 CC BY-NC 1199.655 Price et al., RECETOX, Masaryk University (CZ) Urea_3TMS +643.29096 CC BY-NC 2761.007 Price et al., RECETOX, Masaryk University (CZ) Guanosine_5TMS +371.18732 CC BY-NC 1914.512 Price et al., RECETOX, Masaryk University (CZ) Histidine_3TMS +443.22736 CC BY-NC 2146.867 Price et al., RECETOX, Masaryk University (CZ) Histidine_4TMS +421.19458 CC BY-NC 1640.562 Price et al., RECETOX, Masaryk University (CZ) Xylose_4TMS +190.07045 CC BY-NC 1269.712 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_1TMS +392.20975 CC BY-NC 1940.186 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_3TMS +384.16013 CC BY-NC 1815.935 Price et al., RECETOX, Masaryk University (CZ) 3,4-Dihydroxybenzeneacetic acid_3TMS +476.27365 CC BY-NC 1870.232 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_4TMS +318.15744 CC BY-NC 2098.84 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_2TMS +389.18936 CC BY-NC 2048.997 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_3TMS +520.3761 CC BY-NC 3290.675 Price et al., RECETOX, Masaryk University (CZ) Lithocholic acid_2TMS +464.2132 CC BY-NC 1868.664 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 1 +402.17654 CC BY-NC 1895.068 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 2 +390.23691 CC BY-NC 2274.265 Price et al., RECETOX, Masaryk University (CZ) Tetradecanedioic acid_2TMS +596.39124 CC BY-NC 3706.675 Price et al., RECETOX, Masaryk University (CZ) Deoxycholic acid_3TMS +396.19266 CC BY-NC 1706.712 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS +459.14395 CC BY-NC 1820.179 Price et al., RECETOX, Masaryk University (CZ) Phosphoserine_4TMS +337.11273 CC BY-NC 1479.336 Price et al., RECETOX, Masaryk University (CZ) Malic acid_3TMS +256.10553 CC BY-NC 1340.716 Price et al., RECETOX, Masaryk University (CZ) Uracil_2TMS +555.25403 CC BY-NC 2626.723 Price et al., RECETOX, Masaryk University (CZ) Adenosine_4TMS +627.2951 CC BY-NC 2694.825 Price et al., RECETOX, Masaryk University (CZ) Adenosine_5TMS +324.98636 CC BY-NC 1925.08 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_2TMS +476.2366 CC BY-NC 1850.038 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_4TMS +308.15137 CC BY-NC 1526.173 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_3TMS +401.98407 CC BY-NC 1744.992 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_3TMS +247.11795 CC BY-NC 1267.765 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_2TMS +219.10622 CC BY-NC 1160.418 Price et al., RECETOX, Masaryk University (CZ) Sarcosine_2TMS +262.10492 CC BY-NC 1226.577 Price et al., RECETOX, Masaryk University (CZ) 2-Methylmalonic acid_2TMS +273.12122 CC BY-NC 1518.258 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS +391.166 CC BY-NC 1654.213 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_3TMS +330.10126 CC BY-NC 1662.921 Price et al., RECETOX, Masaryk University (CZ) Taurine_3TMS +508.25763 CC BY-NC 2081.314 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_4TMS +467.15692 CC BY-NC 1800.533 Price et al., RECETOX, Masaryk University (CZ) Citric acid_4TMS +581.29388 CC BY-NC 2068.947 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 1 +372.12848 CC BY-NC 1730.0 Price et al., RECETOX, Masaryk University (CZ) Orotic acid_3TMS +434.20194 CC BY-NC 2091.044 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 2 +373.20316 CC BY-NC 1808.72 Price et al., RECETOX, Masaryk University (CZ) Arginine_3TMS +539.2533 CC BY-NC 3541.85 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 1 +648.42804 CC BY-NC 3577.725 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 2 +410.17297 CC BY-NC 1548.223 Price et al., RECETOX, Masaryk University (CZ) Threonic acid_4TMS +325.00406 CC BY-NC 1383.911 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 2 +334.17438 CC BY-NC 1884.285 Price et al., RECETOX, Masaryk University (CZ) Sebacid acid_2TMS +312.11047 CC BY-NC 1599.903 Price et al., RECETOX, Masaryk University (CZ) Hypotaurine_3TMS +333.12225 CC BY-NC 2064.473 Price et al., RECETOX, Masaryk University (CZ) Kynurenic acid_2TMS +390.21848 CC BY-NC 1751.486 Price et al., RECETOX, Masaryk University (CZ) Theanine_3TMS +318.1786 CC BY-NC 1767.969 Price et al., RECETOX, Masaryk University (CZ) Theanine_2TMS +311.11298 CC BY-NC 1691.138 Price et al., RECETOX, Masaryk University (CZ) 4-Methoxymandelic acid_2TMS +404.23398 CC BY-NC 2099.177 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_3TMS +476.27362 CC BY-NC 2062.792 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_4TMS +298.28644 CC BY-NC 2123.088 Price et al., RECETOX, Masaryk University (CZ) Methyl stearate +334.18509 CC BY-NC 1718.079 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_3TMS +275.17328 CC BY-NC 1489.369 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_2TMS +305.14038 CC BY-NC 1686.939 Price et al., RECETOX, Masaryk University (CZ) Suberic acid_2TMS +234.10721 CC BY-NC 1564.514 Price et al., RECETOX, Masaryk University (CZ) alpha-Methylcinammic acid_1TMS +250.96794 CC BY-NC 1308.31 Price et al., RECETOX, Masaryk University (CZ) Maleic acid_2TMS +334.14865 CC BY-NC 1513.131 Price et al., RECETOX, Masaryk University (CZ) Hydroxyproline_3TMS +498.91568 CC BY-NC 2272.319 Price et al., RECETOX, Masaryk University (CZ) Cystine_4TMS +260.14963 CC BY-NC 1316.851 Price et al., RECETOX, Masaryk University (CZ) Norleucine_2TMS +329.17691 CC BY-NC 1545.214 Price et al., RECETOX, Masaryk University (CZ) Creatinine_3TMS +338.13629 CC BY-NC 2077.594 Price et al., RECETOX, Masaryk University (CZ) Ferulic acid_2TMS +263.09412 CC BY-NC 1396.082 Price et al., RECETOX, Masaryk University (CZ) Glutaric acid_2TMS +293.12958 CC BY-NC 1508.447 Price et al., RECETOX, Masaryk University (CZ) Methionine_2TMS +340.14175 CC BY-NC 2274.972 Price et al., RECETOX, Masaryk University (CZ) Cysteine_4TMS +335.18893 CC BY-NC 1542.761 Price et al., RECETOX, Masaryk University (CZ) Cysteine_3TMS +305.15805 CC BY-NC 1420.506 Price et al., RECETOX, Masaryk University (CZ) beta-Alanine_3TMS +263.10043 CC BY-NC 1674.306 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_1TMS +335.06458 CC BY-NC 1653.322 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_2TMS +434.26306 CC BY-NC 1908.314 Price et al., RECETOX, Masaryk University (CZ) Lysine_4TMS +362.22369 CC BY-NC 1687.725 Price et al., RECETOX, Masaryk University (CZ) Lysine_3TMS +381.16385 CC BY-NC 1764.405 Price et al., RECETOX, Masaryk University (CZ) Methionine sulfoxide_3TMS +261.10855 CC BY-NC 1226.034 Price et al., RECETOX, Masaryk University (CZ) Valine_2TMS +390.15857 CC BY-NC 1883.896 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 1 +388.14252 CC BY-NC 1922.836 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 2 +451.21841 CC BY-NC 2614.971 Price et al., RECETOX, Masaryk University (CZ) Sucrose_8TMS +267.11365 CC BY-NC 1337.622 Price et al., RECETOX, Masaryk University (CZ) Itaconic acid_2TMS +462.20978 CC BY-NC 1782.877 Price et al., RECETOX, Masaryk University (CZ) Shikimic acid_4TMS +469.23215 CC BY-NC 1948.663 Price et al., RECETOX, Masaryk University (CZ) Epinepherine_4TMS +305.16257 CC BY-NC 1883.718 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_2TMS +232.11545 CC BY-NC 1821.623 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_1TMS +383.16971 CC BY-NC 1925.553 Price et al., RECETOX, Masaryk University (CZ) Tyrosine_3TMS +419.12936 CC BY-NC 2058.391 Price et al., RECETOX, Masaryk University (CZ) 3-Chlorotyrosine_3TMS +229.11282 CC BY-NC 1522.196 Price et al., RECETOX, Masaryk University (CZ) Acetylproline_1TMS +312.1207 CC BY-NC 1746.645 Price et al., RECETOX, Masaryk University (CZ) Vanillic acid_2TMS +335.17609 CC BY-NC 1438.379 Price et al., RECETOX, Masaryk University (CZ) Homoserine_3TMS +404.14093 CC BY-NC 1658.598 Price et al., RECETOX, Masaryk University (CZ) Homoserine_4TMS +384.16022 CC BY-NC 1813.416 Price et al., RECETOX, Masaryk University (CZ) Homogentisic acid_3TMS +418.99484 CC BY-NC 2505.27 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_4TMS +351.15323 CC BY-NC 1645.979 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_3TMS +464.18985 CC BY-NC 1932.408 Price et al., RECETOX, Masaryk University (CZ) Ascorbic acid_4TMS +498.86856 CC BY-NC 2728.015 Price et al., RECETOX, Masaryk University (CZ) Spermine_6TMS +578.1349 CC BY-NC 2238.332 Price et al., RECETOX, Masaryk University (CZ) Spermine_derivative +484.40952 CC BY-NC 3280.406 Price et al., RECETOX, Masaryk University (CZ) Stigmasterol_1TMS +194.07974 CC BY-NC 1843.997 Price et al., RECETOX, Masaryk University (CZ) Caffeine +509.22403 CC BY-NC 2077.476 Price et al., RECETOX, Masaryk University (CZ) Myo-inositol_6TMS +176.09434 CC BY-NC 1704.209 Price et al., RECETOX, Masaryk University (CZ) Cotinine +372.27695 CC BY-NC 2940.707 Price et al., RECETOX, Masaryk University (CZ) Progesterone +266.10165 CC BY-NC 1791.219 Price et al., RECETOX, Masaryk University (CZ) Acetylphenylalanine_1TMS +351.16812 CC BY-NC 1773.636 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_2TMS +456.18604 CC BY-NC 2079.217 Price et al., RECETOX, Masaryk University (CZ) Uric acid_4TMS +261.0784 CC BY-NC 1344.988 Price et al., RECETOX, Masaryk University (CZ) Citraconic acid_2TMS +314.08749 CC BY-NC 1708.782 Price et al., RECETOX, Masaryk University (CZ) Quinolinic aicd_2TMS +405.18152 CC BY-NC 1736.717 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_3TMS +320.11572 CC BY-NC 1759.747 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_2TMS +464.252 CC BY-NC 2446.155 Price et al., RECETOX, Masaryk University (CZ) Serotonin_4TMS +390.19714 CC BY-NC 2474.028 Price et al., RECETOX, Masaryk University (CZ) Serotonin_3TMS +368.15134 CC BY-NC 1998.854 Price et al., RECETOX, Masaryk University (CZ) Xanthine_3TMS +308.13397 CC BY-NC 1353.518 Price et al., RECETOX, Masaryk University (CZ) Serine_3TMS +380.17392 CC BY-NC 1559.921 Price et al., RECETOX, Masaryk University (CZ) Serine_4TMS +462.21869 CC BY-NC 2362.292 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_3TMS +390.17914 CC BY-NC 2417.979 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 1 +503.2298 CC BY-NC 2479.712 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_derivative +386.14746 CC BY-NC 2531.8 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 2 +304.17181 CC BY-NC 1950.659 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_2TMS +475.0034 CC BY-NC 2137.466 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_derivative +359.02829 CC BY-NC 2197.85 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS +374.20206 CC BY-NC 2210.789 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS +416.25623 CC BY-NC 2684.039 Price et al., RECETOX, Masaryk University (CZ) Estradiol_2TMS +414.24042 CC BY-NC 2717.327 Price et al., RECETOX, Masaryk University (CZ) Dehydroestradiol_2TMS +426.20065 CC BY-NC 2174.229 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_3TMS +484.6163 CC BY-NC 2127.988 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_4TMS +363.17108 CC BY-NC 1603.813 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 1 +328.2792 CC BY-NC 2031.754 Price et al., RECETOX, Masaryk University (CZ) Palmitic acid_1TMS +350.14514 CC BY-NC 2149.28 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_2TMS +341.01743 CC BY-NC 2140.445 Price et al., RECETOX, Masaryk University (CZ) 1-Octadecanol_1TMS +440.22937 CC BY-NC 2063.897 Price et al., RECETOX, Masaryk University (CZ) Dopamine_4TMS +369.12262 CC BY-NC 1803.491 Price et al., RECETOX, Masaryk University (CZ) Dopamine_3TMS +371.22736 CC BY-NC 2690.648 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS +342.20087 CC BY-NC 2649.305 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS +407.17627 CC BY-NC 2196.115 Price et al., RECETOX, Masaryk University (CZ) 5-Hydroxyindole-3-acetic acid_3TMS +519.20136 CC BY-NC 2427.129 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 1 +517.20398 CC BY-NC 2478.395 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 2 +326.26367 CC BY-NC 2012.293 Price et al., RECETOX, Masaryk University (CZ) Palmitoleic acid_1TMS +246.13393 CC BY-NC 1244.507 Price et al., RECETOX, Masaryk University (CZ) Norvaline_2TMS +323.03726 CC BY-NC 1469.973 Price et al., RECETOX, Masaryk University (CZ) Norvaline_3TMS +261.11807 CC BY-NC 1887.648 Price et al., RECETOX, Masaryk University (CZ) Methyl-3-indolylacetate_1TMS +486.42563 CC BY-NC 3342.255 Price et al., RECETOX, Masaryk University (CZ) beta-Sitosterol_1TMS +294.134 CC BY-NC 1622.569 Price et al., RECETOX, Masaryk University (CZ) Phenylalanine_2TMS +460.95105 CC BY-NC 1907.744 Price et al., RECETOX, Masaryk University (CZ) Homocitrulline_4TMS +278.10501 CC BY-NC 1497.347 Price et al., RECETOX, Masaryk University (CZ) Acetylserine_2TMS +456.37824 CC BY-NC 3220.533 Price et al., RECETOX, Masaryk University (CZ) 7-Dehydrocholesterol_1TMS +271.08026 CC BY-NC 1506.984 Price et al., RECETOX, Masaryk University (CZ) Salicylic acid_2TMS +557.59625 CC BY-NC 2684.795 Price et al., RECETOX, Masaryk University (CZ) Cytidine_5TMS +359.2977 CC BY-NC 2235.718 Price et al., RECETOX, Masaryk University (CZ) Stearic acid_1TMS +279.13321 CC BY-NC 1866.714 Price et al., RECETOX, Masaryk University (CZ) Adenine_2TMS +466.22934 CC BY-NC 1884.504 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 1 +351.17252 CC BY-NC 1925.431 Price et al., RECETOX, Masaryk University (CZ) Adenine_3TMS +480.24384 CC BY-NC 1907.299 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 2 +323.13168 CC BY-NC 1799.822 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_2TMS +238.07059 CC BY-NC 1842.755 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_1TMS +458.97305 CC BY-NC 1783.803 Price et al., RECETOX, Masaryk University (CZ) 2-Deoxyglucose_4TMS +359.11441 CC BY-NC 1734.565 Price et al., RECETOX, Masaryk University (CZ) 2,3-Dihydroxybenzoic acid_3TMS +468.37845 CC BY-NC 3053.203 Price et al., RECETOX, Masaryk University (CZ) Ergocalciferol_TMS +270.25577 CC BY-NC 1925.397 Price et al., RECETOX, Masaryk University (CZ) Methyl palmitate +259.07892 CC BY-NC 1551.845 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 2 +256.1189 CC BY-NC 1432.859 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 1 +331.14514 CC BY-NC 1526.203 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_3TMS +466.22998 CC BY-NC 1890.842 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 1 +448.21909 CC BY-NC 1911.034 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 2 +349.15625 CC BY-NC 1510.38 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer +502.42047 CC BY-NC 3147.115 Price et al., RECETOX, Masaryk University (CZ) alpha-Tocopherol_1TMS +502.332 CC BY-NC 2250.516 Price et al., RECETOX, Masaryk University (CZ) Spermidine_5TMS +423.76837 CC BY-NC 2199.144 Price et al., RECETOX, Masaryk University (CZ) Spermidine_4TMS +255.11404 CC BY-NC 1517.806 Price et al., RECETOX, Masaryk University (CZ) Cytosine_2TMS +327.16107 CC BY-NC 1621.093 Price et al., RECETOX, Masaryk University (CZ) Cytosine_3TMS +462.2586 CC BY-NC 1850.448 Price et al., RECETOX, Masaryk University (CZ) Glycylvaline_4TMS +280.11725 CC BY-NC 1802.407 Price et al., RECETOX, Masaryk University (CZ) Hypoxanthine_2TMS +417.30649 CC BY-NC 2851.973 Price et al., RECETOX, Masaryk University (CZ) Pregnenolone_1TMS +471.2048 CC BY-NC 2088.587 Price et al., RECETOX, Masaryk University (CZ) Levodopa_4TMS +224.08672 CC BY-NC 1457.841 Price et al., RECETOX, Masaryk University (CZ) 2-Methoxybenzoic acid_1TMS +531.23712 CC BY-NC 2673.374 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 1 +557.9187 CC BY-NC 2717.599 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 2 +306.09992 CC BY-NC 1644.168 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_2TMS +322.14883 CC BY-NC 1381.929 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 1 +326.96603 CC BY-NC 1646.616 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 2 +328.98157 CC BY-NC 1621.799 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 1 +517.22162 CC BY-NC 2681.155 Price et al., RECETOX, Masaryk University (CZ) Cytidine_4TMS +456.37826 CC BY-NC 3260.078 Price et al., RECETOX, Masaryk University (CZ) Dehydrocholesterol_1TMS +466.36206 CC BY-NC 3289.183 Price et al., RECETOX, Masaryk University (CZ) Dehydroergosterol_1TMS +454.36246 CC BY-NC 3242.543 Price et al., RECETOX, Masaryk University (CZ) Cholestatrienol_1TMS +258.09448 CC BY-NC 1304.064 Price et al., RECETOX, Masaryk University (CZ) Proline_2TMS diff --git a/tools/tables/test-data/reference.txt b/tools/tables/test-data/reference.txt new file mode 100644 index 00000000..49c22148 --- /dev/null +++ b/tools/tables/test-data/reference.txt @@ -0,0 +1,29 @@ +RI RT +1300 2.9 +1400 3.2 +1500 3.6 +1600 4.1 +1700 4.5 +1800 4.9 +1900 5.3 +2000 5.7 +2100 6.0 +2200 6.3 +2300 6.6 +2400 6.9 +2500 7.2 +2600 7.4 +2700 7.6 +2800 7.8 +2900 8.1 +3000 8.3 +3100 8.5 +3200 8.8 +3300 9.2 +3400 9.5 +3500 9.9 +3600 10.4 +3700 11.0 +3800 11.7 +3900 12.0 +4000 12.5 \ No newline at end of file diff --git a/tools/tables/test-data/rename/reference_both_renamed.tabular b/tools/tables/test-data/rename/reference_both_renamed.tabular new file mode 100644 index 00000000..6132b8d8 --- /dev/null +++ b/tools/tables/test-data/rename/reference_both_renamed.tabular @@ -0,0 +1,29 @@ +retention_index retention_time +1300 2.9 +1400 3.2 +1500 3.6 +1600 4.1 +1700 4.5 +1800 4.9 +1900 5.3 +2000 5.7 +2100 6.0 +2200 6.3 +2300 6.6 +2400 6.9 +2500 7.2 +2600 7.4 +2700 7.6 +2800 7.8 +2900 8.1 +3000 8.3 +3100 8.5 +3200 8.8 +3300 9.2 +3400 9.5 +3500 9.9 +3600 10.4 +3700 11.0 +3800 11.7 +3900 12.0 +4000 12.5 diff --git a/tools/tables/test-data/rename/reference_rt_renamed.tabular b/tools/tables/test-data/rename/reference_rt_renamed.tabular new file mode 100644 index 00000000..25a301c1 --- /dev/null +++ b/tools/tables/test-data/rename/reference_rt_renamed.tabular @@ -0,0 +1,29 @@ +RI retention_time +1300 2.9 +1400 3.2 +1500 3.6 +1600 4.1 +1700 4.5 +1800 4.9 +1900 5.3 +2000 5.7 +2100 6.0 +2200 6.3 +2300 6.6 +2400 6.9 +2500 7.2 +2600 7.4 +2700 7.6 +2800 7.8 +2900 8.1 +3000 8.3 +3100 8.5 +3200 8.8 +3300 9.2 +3400 9.5 +3500 9.9 +3600 10.4 +3700 11.0 +3800 11.7 +3900 12.0 +4000 12.5 diff --git a/tools/tables/utils.py b/tools/tables/utils.py new file mode 100644 index 00000000..46209214 --- /dev/null +++ b/tools/tables/utils.py @@ -0,0 +1,39 @@ +import argparse +import pandas as pd + +class LoadDataAction(argparse.Action): + def __call__(self, parser, namespace, values, option_string=None): + file_path, file_extension = values + file_extension = file_extension.lower() + if file_extension == 'csv': + df = pd.read_csv(file_path) + elif file_extension in ['tsv', 'tabular']: + df = pd.read_csv(file_path, sep='\t') + elif file_extension == 'parquet': + df = pd.read_parquet(file_path) + else: + raise ValueError(f"Unsupported file format: {file_extension}") + setattr(namespace, self.dest, df) + +def write_csv(df, file_path): + df.to_csv(file_path, index=False) + +def write_tsv(df, file_path): + df.to_csv(file_path, sep='\t', index=False) + +def write_parquet(df, file_path): + df.to_parquet(file_path, index=False) + +class StoreOutputAction(argparse.Action): + def __call__(self, parser, namespace, values, option_string=None): + file_path, file_extension = values + file_extension = file_extension.lower() + if file_extension == 'csv': + write_func = write_csv + elif file_extension in ['tsv', 'tabular']: + write_func = write_tsv + elif file_extension == 'parquet': + write_func = write_parquet + else: + raise ValueError(f"Unsupported file format: {file_extension}") + setattr(namespace, self.dest, (write_func, file_path)) \ No newline at end of file