Mercurial > repos > recetox > table_pandas_rename_columns_regex
changeset 0:505a8e975968 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/tables commit d0ff40eb2b536fec6c973c3a9ea8e7f31cd9a0d6
| author | recetox |
|---|---|
| date | Wed, 29 Jan 2025 15:35:08 +0000 |
| parents | |
| children | |
| files | macros.xml table_pandas_arithmetics.py table_pandas_rename_column.py table_pandas_rename_columns_regex.py table_pandas_rename_columns_regex.xml table_pandas_transform.py table_scipy_interpolate.py test-data/arithmetics/query_divide_ri.tabular test-data/interpolate/query_interpolate_rt.tabular test-data/query.tabular test-data/reference.txt test-data/rename/reference_both_renamed.tabular test-data/rename/reference_rt_renamed.tabular test-data/transform/query_log.tabular utils.py |
| diffstat | 15 files changed, 2006 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Wed Jan 29 15:35:08 2025 +0000 @@ -0,0 +1,54 @@ +<macros> + <token name="@PANDAS_VERSION@">2.2.3</token> + <token name="@SCIPY_VERSION@">1.14.1</token> + + <xml name="requirement_pandas_pyarrow"> + <requirement type="package" version="@PANDAS_VERSION@">pandas</requirement> + <requirement type="package" version="18.0.0">pyarrow</requirement> + </xml> + + <xml name="creator"> + <creator> + <person + givenName="Kristina" + familyName="Gomoryova" + url="https://github.com/KristinaGomoryova" + identifier="0000-0003-4407-3917" /> + <person + givenName="Helge" + familyName="Hecht" + url="https://github.com/hechth" + identifier="0000-0001-6744-996X" /> + <organization + url="https://www.recetox.muni.cz/" + email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" + name="RECETOX MUNI" /> + </creator> + </xml> + + <xml name="regex_sanitizer"> + <sanitizer> + <valid initial="string.ascii_letters,string.digits"> + <add value="^"/> + <add value="$"/> + <add value="("/> + <add value=")"/> + <add value="|"/> + <add value="?"/> + <add value="*"/> + <add value="+"/> + <add value="{"/> + <add value="}"/> + <add value="\"/> + <add value="["/> + <add value="]"/> + <add value="."/> + <add value=","/> + <add value="_"/> + <add value="-"/> + </valid> + </sanitizer> + <validator type="empty_field" /> + <validator type="regex" message="Pattern must not end with backslash.">.*[^\\]$</validator> + </xml> +</macros> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/table_pandas_arithmetics.py Wed Jan 29 15:35:08 2025 +0000 @@ -0,0 +1,106 @@ +import argparse +import logging +from typing import List, Tuple + + +import numpy as np +import pandas as pd +from utils import LoadDataAction, SplitColumnIndicesAction, StoreOutputAction + + +# Constants for operations +OPERATIONS = { + "mul": np.multiply, + "sub": np.subtract, + "div": np.divide, + "add": np.add, + "pow": np.power, +} + + +def perform_operation(df: pd.DataFrame, column_indices: List[int], operation: str, operand: float): + """ + Perform the specified arithmetic operation on the given columns of the dataframe. + + Parameters: + df (pd.DataFrame): The input dataframe. + column_indices (list): The 0-based indices of the columns to perform the operation on. + operation (str): The arithmetic operation to perform. + operand (float): The operand for the arithmetic operation. + + Returns: + pd.DataFrame: The dataframe with the operation applied. + """ + for column_index in column_indices: + column_name = df.columns[column_index] + df[column_name] = OPERATIONS[operation](df[column_name], operand) + return df + + +def main(input_dataset: pd.DataFrame, column_indices: List[int], operation: str, operand: float, output_dataset: Tuple[callable, str]): + """ + Main function to load the dataset, perform the operation, and save the result. + + Parameters: + input_dataset (tuple): The input dataset and its file extension. + column_indices (list): The 0-based indices of the columns to perform the operation on. + operation (str): The arithmetic operation to perform. + operand (float): The operand for the arithmetic operation. + output_dataset (tuple): The output dataset and its file extension. + """ + try: + df = perform_operation(input_dataset, column_indices, operation, operand) + write_func, file_path = output_dataset + write_func(df, file_path) + except Exception as e: + logging.error(f"Error in main function: {e}") + raise + + +if __name__ == "__main__": + logging.basicConfig(level=logging.INFO) + parser = argparse.ArgumentParser( + description="Perform arithmetic operations on dataframe columns." + ) + 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( + "--columns", + action=SplitColumnIndicesAction, + required=True, + help="Comma-separated list of 1-based indices of the columns to perform the operation on", + ) + parser.add_argument( + "--operation", + type=str, + choices=OPERATIONS.keys(), + 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.columns, + args.operation, + args.operand, + args.output_dataset, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/table_pandas_rename_column.py Wed Jan 29 15:35:08 2025 +0000 @@ -0,0 +1,76 @@ +import argparse +import logging +from typing import Tuple + +import pandas as pd +from utils import KeyValuePairsAction, LoadDataAction, StoreOutputAction + + +def rename_columns(df: pd.DataFrame, rename_dict: dict): + """ + Rename columns in the dataframe based on the provided dictionary. + + Parameters: + df (pd.DataFrame): The input dataframe. + rename_dict (dict): A dictionary with 1-based column index as key and new column name as value. + + Returns: + pd.DataFrame: The dataframe with renamed columns. + """ + try: + 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) + except IndexError as e: + logging.error(f"Invalid column index: {e}") + raise + except Exception as e: + logging.error(f"Error renaming columns: {e}") + raise + + +def main(input_dataset: pd.DataFrame, rename_dict: dict, output_dataset: Tuple[callable, str]): + """ + Main function to load the dataset, rename columns, and save the result. + + Parameters: + input_dataset (pd.DataFrame): The input dataset . + rename_dict (dict): A dictionary with 1-based column index as key and new column name as value. + output_dataset (tuple): The function to store the output dataset and the path. + """ + try: + write_func, file_path = output_dataset + write_func(rename_columns(input_dataset, rename_dict), file_path) + except Exception as e: + logging.error(f"Error in main function: {e}") + raise + + +if __name__ == "__main__": + logging.basicConfig(level=logging.INFO) + 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)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/table_pandas_rename_columns_regex.py Wed Jan 29 15:35:08 2025 +0000 @@ -0,0 +1,117 @@ +import argparse +import logging +import re +from typing import List, Tuple + + +import pandas as pd +from utils import LoadDataAction, SplitColumnIndicesAction, StoreOutputAction + + +def rename_columns( + df: pd.DataFrame, columns: List[int], regex_check: str, regex_replace: str +) -> pd.DataFrame: + """ + Rename columns in the dataframe based on regex patterns. + + Parameters: + df (pd.DataFrame): The input dataframe. + columns (List[int]): The 0-based indices of the columns to rename. + regex_check (str): The regex pattern to check for in column names. + regex_replace (str): The regex pattern to replace with in column names. + + Returns: + pd.DataFrame: The dataframe with renamed columns. + """ + try: + # Map column indices to column names + column_names = [df.columns[i] for i in columns] + + # Rename the specified columns using the regex patterns + for column in column_names: + if column in df.columns: + new_column_name = re.sub(regex_check, regex_replace, column) + df.rename(columns={column: new_column_name}, inplace=True) + return df + except IndexError as e: + logging.error(f"Invalid column index: {e}") + raise + except re.error as e: + logging.error(f"Invalid regex pattern: {e}") + raise + except Exception as e: + logging.error(f"Error renaming columns: {e}") + raise + + +def main( + input_dataset: pd.DataFrame, + columns: List[int], + regex_check: str, + regex_replace: str, + output_dataset: Tuple[callable, str], +) -> None: + """ + Main function to load the dataset, rename columns, and save the result. + + Parameters: + input_dataset (Tuple[pd.DataFrame, str]): The input dataset and its file extension. + columns (List[int]): The 0-based indices of the columns to rename. + regex_check (str): The regex pattern to check for in column names. + regex_replace (str): The regex pattern to replace with in column names. + output_dataset (Tuple[callable, str]): The output dataset and its file extension. + """ + try: + write_func, file_path = output_dataset + write_func(rename_columns(input_dataset, columns, regex_check, regex_replace), file_path) + except Exception as e: + logging.error(f"Error in main function: {e}") + raise + + +if __name__ == "__main__": + logging.basicConfig(level=logging.INFO) + parser = argparse.ArgumentParser( + description="Apply regex-based transformations on multiple dataframe columns." + ) + 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( + "--columns", + action=SplitColumnIndicesAction, + required=True, + help="Comma-separated list of 1-based indices of the columns to apply the transformation on", + ) + parser.add_argument( + "--regex_check", + type=str, + required=True, + help="Regex pattern to check for in column names", + ) + parser.add_argument( + "--regex_replace", + type=str, + required=True, + help="Regex pattern to replace with in column names", + ) + 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.columns, + args.regex_check, + args.regex_replace, + args.output_dataset, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/table_pandas_rename_columns_regex.xml Wed Jan 29 15:35:08 2025 +0000 @@ -0,0 +1,82 @@ +<tool id="table_pandas_rename_columns_regex" name="table rename columns via regex" version="@PANDAS_VERSION@+galaxy@VERSION_SUFFIX@" profile="20.01" license="MIT"> + <description>rename columns in a table using regex</description> + <macros> + <import>macros.xml</import> + <token name="@VERSION_SUFFIX@">0</token> + </macros> + + <requirements> + <expand macro="requirement_pandas_pyarrow"/> + </requirements> + + <required_files> + <include path="table_pandas_rename_columns_regex.py" /> + <include path="utils.py" /> + </required_files> + + <expand macro="creator" /> + + <command detect_errors="exit_code"><![CDATA[ + python3 '$__tool_directory__/table_pandas_rename_columns_regex.py' + --input_dataset '$input_dataset' '$input_dataset.ext' + --columns '$columns' + --regex_check '$regex_check' + --regex_replace '$regex_replace' + --output_dataset '$output_dataset' '$output_dataset.ext' + ]]></command> + + <inputs> + <param name="input_dataset" type="data" format="csv,tsv,tabular,parquet" label="Input Dataset" help="The input dataset in CSV, TSV, tabular, or Parquet format."/> + <param name="columns" type="data_column" data_ref="input_dataset" multiple="true" use_header_names="true" min="1" label="Columns to Rename" help="Select one or more columns from the dataset to rename. You can select columns by their header names."/> + <param name="regex_check" type="text" label="Regex to Check For" help="The regular expression pattern to search for in the column names. This pattern will be used to identify parts of the column names to be replaced."> + <expand macro="regex_sanitizer"/> + </param> + <param name="regex_replace" type="text" label="Regex to Replace With" optional="true" help="The regular expression pattern to replace the matched parts of the column names with. This pattern will be used to rename the columns."> + <expand macro="regex_sanitizer"/> + </param> + </inputs> + + <outputs> + <data name="output_dataset" format_source="input_dataset" label="${tool.name} on ${on_string}"> + <change_format> + <when input="input_dataset.ext" value="tsv" format="tabular" /> + </change_format> + </data> + </outputs> + + <tests> + <test expect_num_outputs="1"> + <param name="input_dataset" value="rename/reference_both_renamed.tabular" ftype="tabular"/> + <param name="columns" value="1,2"/> + <param name="regex_check" value="retention_"/> + <param name="regex_replace" value=""/> + <output name="output_dataset" ftype="tabular"> + <assert_contents> + <has_text text="retention" negate="true"/> + </assert_contents> + </output> + </test> + </tests> + + <help><![CDATA[ +This tool renames columns in a table using the specified regex patterns. + +Inputs +------ + +- **Input Dataset**: The input dataset in CSV, TSV, tabular, or Parquet format. +- **Columns to Rename**: Select one or more columns from the dataset to rename. You can select columns by their header names. +- **Regex to Check For**: The regular expression pattern to search for in the column names. This pattern will be used to identify parts of the column names to be replaced. +- **Regex to Replace With**: The regular expression pattern to replace the matched parts of the column names with. This pattern will be used to rename the columns. + +Outputs +------- + +- **Output Dataset**: The output dataset with the renamed columns. + ]]></help> + + <citations> + <citation type="doi">10.5281/zenodo.3509134</citation> + <citation type="doi">10.25080/Majora-92bf1922-00a</citation> + </citations> +</tool> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/table_pandas_transform.py Wed Jan 29 15:35:08 2025 +0000 @@ -0,0 +1,113 @@ +import argparse +import logging +from typing import Callable, List, Tuple + + +import numpy as np +import pandas as pd +from utils import LoadDataAction, SplitColumnIndicesAction, StoreOutputAction + + +# Define the available transformations +TRANSFORMATIONS = { + "log": np.log, + "log10": np.log10, + "ln": np.log, + "sqrt": np.sqrt, + "exp": np.exp, + "abs": np.abs, + "floor": np.floor, + "ceil": np.ceil, +} + + +def apply_transformation( + df: pd.DataFrame, columns: List[int], transformation: str +) -> pd.DataFrame: + """ + Apply the specified transformation to the given columns of the dataframe. + + Parameters: + df (pd.DataFrame): The input dataframe. + columns (List[int]): The 0-based indices of the columns to transform. + transformation (str): The transformation to apply. + + Returns: + pd.DataFrame: The dataframe with the transformation applied. + """ + try: + transform_func = TRANSFORMATIONS[transformation] + for column_index in columns: + column_name = df.columns[column_index] + df[column_name] = transform_func(df[column_name]) + return df + except KeyError as e: + logging.error(f"Invalid transformation: {e}") + raise + except IndexError as e: + logging.error(f"Invalid column index: {e}") + raise + except Exception as e: + logging.error(f"Error applying transformation: {e}") + raise + + +def main( + input_dataset: pd.DataFrame, + columns: List[int], + transformation: str, + output_dataset: Tuple[Callable[[pd.DataFrame, str], None], str], +) -> None: + """ + Main function to load the dataset, apply the transformation, and save the result. + + Parameters: + input_dataset (pd.DataFrame): The input dataset. + columns (List[int]): The 0-based indices of the columns to transform. + transformation (str): The transformation to apply. + output_dataset (Tuple[Callable[[pd.DataFrame, str], None], str]): The output dataset and its file extension. + """ + try: + df = apply_transformation(input_dataset, columns, transformation) + write_func, file_path = output_dataset + write_func(df, file_path) + except Exception as e: + logging.error(f"Error in main function: {e}") + raise + + +if __name__ == "__main__": + logging.basicConfig(level=logging.INFO) + parser = argparse.ArgumentParser( + description="Apply mathematical transformations to dataframe columns." + ) + 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( + "--columns", + action=SplitColumnIndicesAction, + required=True, + help="Comma-separated list of 1-based indices of the columns to apply the transformation on", + ) + parser.add_argument( + "--transformation", + type=str, + choices=TRANSFORMATIONS.keys(), + required=True, + help="Transformation to apply", + ) + 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.columns, args.transformation, args.output_dataset)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/table_scipy_interpolate.py Wed Jan 29 15:35:08 2025 +0000 @@ -0,0 +1,177 @@ +import argparse +import logging +from typing import Callable, Tuple + + +import numpy as np +import pandas as pd +from scipy.interpolate import Akima1DInterpolator, CubicSpline, PchipInterpolator +from utils import LoadDataAction, StoreOutputAction + + +class InterpolationModelAction(argparse.Action): + def __call__( + self, + parser: argparse.ArgumentParser, + namespace: argparse.Namespace, + values: str, + option_string: str = None, + ) -> None: + """ + Custom argparse action to map interpolation method names to their corresponding functions. + + Parameters: + parser (argparse.ArgumentParser): The argument parser instance. + namespace (argparse.Namespace): The namespace to hold the parsed values. + values (str): The interpolation method name. + option_string (str): The option string. + """ + 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 interpolate_data( + reference: pd.DataFrame, + query: pd.DataFrame, + x_col: int, + y_col: int, + xnew_col: int, + model: Callable, + output_dataset: Tuple[Callable[[pd.DataFrame, str], None], str], +) -> None: + """ + Interpolate data using the specified model. + + Parameters: + reference (pd.DataFrame): The reference dataset. + query (pd.DataFrame): The query dataset. + x_col (int): The 1-based index of the x column in the reference dataset. + y_col (int): The 1-based index of the y column in the reference dataset. + xnew_col (int): The 1-based index of the x column in the query dataset. + model (Callable): The interpolation model to use. + output_dataset (Tuple[Callable[[pd.DataFrame, str], None], str]): The output dataset and its file extension. + """ + try: + # Convert 1-based indices to 0-based indices + x_col_name = reference.columns[x_col - 1] + y_col_name = reference.columns[y_col - 1] + xnew_col_name = query.columns[xnew_col - 1] + + # Check if y_col already exists in the query dataset + if y_col_name in query.columns: + raise ValueError( + f"Column '{y_col_name}' already exists in the query dataset." + ) + + if model == np.interp: + query[y_col_name] = model( + query[xnew_col_name], reference[x_col_name], reference[y_col_name] + ) + else: + model_instance = model(reference[x_col_name], reference[y_col_name]) + query[y_col_name] = model_instance(query[xnew_col_name]).astype(float) + + write_func, file_path = output_dataset + write_func(query, file_path) + except Exception as e: + logging.error(f"Error in interpolate_data function: {e}") + raise + + +def main( + reference_dataset: pd.DataFrame, + query_dataset: pd.DataFrame, + x_col: int, + y_col: int, + xnew_col: int, + model: Callable, + output_dataset: Tuple[Callable[[pd.DataFrame, str], None], str], +) -> None: + """ + Main function to load the datasets, perform interpolation, and save the result. + + Parameters: + reference_dataset (Tuple[pd.DataFrame, str]): The reference dataset and its file extension. + query_dataset (Tuple[pd.DataFrame, str]): The query dataset and its file extension. + x_col (int): The 1-based index of the x column in the reference dataset. + y_col (int): The 1-based index of the y column in the reference dataset. + xnew_col (int): The 1-based index of the x column in the query dataset. + model (Callable): The interpolation model to use. + output_dataset (Tuple[Callable[[pd.DataFrame, str], None], str]): The output dataset and its file extension. + """ + try: + interpolate_data(reference_dataset, query_dataset, x_col, y_col, xnew_col, model, output_dataset) + except Exception as e: + logging.error(f"Error in main function: {e}") + raise + + +if __name__ == "__main__": + logging.basicConfig(level=logging.INFO) + 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="1-based index of the x column in the reference dataset", + ) + parser.add_argument( + "--y_col", + type=int, + required=True, + help="1-based index of the y column in the reference dataset", + ) + parser.add_argument( + "--xnew_col", + type=int, + required=True, + help="1-based index of the x column in the query dataset", + ) + parser.add_argument( + "--model", + type=str, + action=InterpolationModelAction, + required=True, + help="Interpolation model to use (linear, cubic, pchip, akima)", + ) + 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.model, + args.output_dataset, + )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/arithmetics/query_divide_ri.tabular Wed Jan 29 15:35:08 2025 +0000 @@ -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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/interpolate/query_interpolate_rt.tabular Wed Jan 29 15:35:08 2025 +0000 @@ -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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/query.tabular Wed Jan 29 15:35:08 2025 +0000 @@ -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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/reference.txt Wed Jan 29 15:35:08 2025 +0000 @@ -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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rename/reference_both_renamed.tabular Wed Jan 29 15:35:08 2025 +0000 @@ -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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rename/reference_rt_renamed.tabular Wed Jan 29 15:35:08 2025 +0000 @@ -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
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/transform/query_log.tabular Wed Jan 29 15:35:08 2025 +0000 @@ -0,0 +1,266 @@ +precursor_mz license retention_index authors compound_name +5.892151845388988 CC BY-NC 7.832306201355293 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 2 +6.192748713449297 CC BY-NC 7.850245390142389 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_TMS derivative +6.073558710644747 CC BY-NC 7.78965164811401 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_3TMS +5.892151845388988 CC BY-NC 7.81424332110364 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 1 +4.9130853812948345 CC BY-NC 7.274706837171483 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide +5.564775508881141 CC BY-NC 7.226989069411646 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_2TMS +5.303891104371645 CC BY-NC 7.164684028536563 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_1TMS +5.2681824879063415 CC BY-NC 7.182971980517274 Price et al., RECETOX, Masaryk University (CZ) Nicotinic acid_1TMS +5.8920941934417845 CC BY-NC 7.417441654050696 Price et al., RECETOX, Masaryk University (CZ) Ribose_4TMS +5.835193733885396 CC BY-NC 7.545391863774493 Price et al., RECETOX, Masaryk University (CZ) Syringic acid_2TMS +5.905817085017953 CC BY-NC 7.658691063659308 Price et al., RECETOX, Masaryk University (CZ) Guanine_3TMS +6.084961789078627 CC BY-NC 7.684802793919827 Price et al., RECETOX, Masaryk University (CZ) Guanine_4TMS +5.56125696547891 CC BY-NC 7.156936878845119 Price et al., RECETOX, Masaryk University (CZ) Leucine_2TMS +6.127259981105538 CC BY-NC 7.5761081042761 Price et al., RECETOX, Masaryk University (CZ) Gallic acid_4TMS +5.981818876841064 CC BY-NC 7.664501007793526 Price et al., RECETOX, Masaryk University (CZ) trans-Caffeic acid_3TMS +5.98181917974872 CC BY-NC 7.588470501998992 Price et al., RECETOX, Masaryk University (CZ) cis-Caffeic acid_3TMS +6.2638724739451686 CC BY-NC 7.636156662638874 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 1 +6.361815299425264 CC BY-NC 7.640605748544599 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 2 +5.7873150855272195 CC BY-NC 7.4737217159333635 Price et al., RECETOX, Masaryk University (CZ) 4-Hydroxy-3methoxyphenylacetic acid_2TMS +5.6280636416599705 CC BY-NC 7.183299231614796 Price et al., RECETOX, Masaryk University (CZ) Glycine_3TMS +5.598871376513712 CC BY-NC 7.246113592983518 Price et al., RECETOX, Masaryk University (CZ) Thymine_2TMS +5.85269460004274 CC BY-NC 7.413828025701229 Price et al., RECETOX, Masaryk University (CZ) Asparagine_3TMS +5.908446730684061 CC BY-NC 7.313121715555759 Price et al., RECETOX, Masaryk University (CZ) Asparagine_2TMS +6.040759298237713 CC BY-NC 7.376972974462826 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 1 +6.0407562997465964 CC BY-NC 7.390168465179447 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 2 +5.768817653688819 CC BY-NC 7.486041961608943 Price et al., RECETOX, Masaryk University (CZ) Azelaic acid_2TMS +5.765634703439085 CC BY-NC 7.580912994792873 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_2TMS +5.501676694396715 CC BY-NC 7.560041922612411 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_1TMS +5.872511514772339 CC BY-NC 7.658767040653888 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_2TMS +6.054851256727773 CC BY-NC 7.642975830763813 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_3TMS +6.25044021136467 CC BY-NC 7.549936480002235 Price et al., RECETOX, Masaryk University (CZ) Allantoin_5TMS +6.100769567966236 CC BY-NC 7.537794381499459 Price et al., RECETOX, Masaryk University (CZ) Allantoin_4TMS +5.924688003465279 CC BY-NC 7.633140678646807 Price et al., RECETOX, Masaryk University (CZ) Allantoin_3TMS +5.529840312470658 CC BY-NC 7.595250014531695 Price et al., RECETOX, Masaryk University (CZ) Theobromine_1TMS +6.159433809022514 CC BY-NC 7.745308817294907 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 1 +6.15732657347497 CC BY-NC 7.754658204249875 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 2 +6.073540632221537 CC BY-NC 7.56859205511306 Price et al., RECETOX, Masaryk University (CZ) Galactitol_6TMS +6.045515894568059 CC BY-NC 7.4465839322959 Price et al., RECETOX, Masaryk University (CZ) Ribitol_5TMS +5.894873357160405 CC BY-NC 7.38505907207275 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 2 +5.609914481067888 CC BY-NC 7.326311654620788 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS +5.652955282152605 CC BY-NC 7.3320153172877784 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_2TMS +6.132115941629364 CC BY-NC 8.069392756778345 Price et al., RECETOX, Masaryk University (CZ) Cholestanol_1TMS +5.517767866936621 CC BY-NC 7.184215875518078 Price et al., RECETOX, Masaryk University (CZ) Succinic acid_1TMS +6.394078410946361 CC BY-NC 7.913723995950803 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 1 +6.436642554918062 CC BY-NC 7.923799395897386 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 2 +5.677230777538585 CC BY-NC 7.220192401099445 Price et al., RECETOX, Masaryk University (CZ) Alanine_3TMS +5.425046885036285 CC BY-NC 7.033208379894271 Price et al., RECETOX, Masaryk University (CZ) Alanine_2TMS +5.447076624458401 CC BY-NC 7.479936927612366 Price et al., RECETOX, Masaryk University (CZ) Indole-2-carboxylic acid_1TMS +5.609876621656573 CC BY-NC 7.109832893360468 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_2TMS +6.028366251321972 CC BY-NC 7.4517299513643875 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_4TMS +5.704607134530757 CC BY-NC 7.517518133208035 Price et al., RECETOX, Masaryk University (CZ) Myristic acid_1TMS +5.724032191535421 CC BY-NC 7.3215066278426235 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer +5.8086142705663715 CC BY-NC 7.640317865279994 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid +5.564971761385819 CC BY-NC 7.61657401668619 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid_1TMS +5.720724117812599 CC BY-NC 7.612687739509295 Price et al., RECETOX, Masaryk University (CZ) Indole-3-carboxylic acid_2TMS +6.111868921828877 CC BY-NC 7.536215127332693 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,5-lactone +6.144625751851904 CC BY-NC 7.543470890751658 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,4-lactone +6.420440561736766 CC BY-NC 7.5983908079844 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid_6TMS +5.932677110071123 CC BY-NC 7.5588260327171835 Price et al., RECETOX, Masaryk University (CZ) Gluconolactone +5.338008642046413 CC BY-NC 7.284091565727062 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide_1TMS +6.1446760288839375 CC BY-NC 7.537745383769321 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 1 +6.105281193699653 CC BY-NC 7.5472743362986 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 2 +5.930119481459201 CC BY-NC 7.7768348993267775 Price et al., RECETOX, Masaryk University (CZ) Melatonin_2TMS +5.717553780107815 CC BY-NC 7.802091974939347 Price et al., RECETOX, Masaryk University (CZ) Melatonin_1TMS +6.297500514125741 CC BY-NC 7.849467333482757 Price et al., RECETOX, Masaryk University (CZ) Inosine_4TMS +5.48903391987703 CC BY-NC 7.268091910751862 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_1TMS +5.717540037245063 CC BY-NC 7.259293452275717 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_2TMS +5.591406407464446 CC BY-NC 7.443092425772042 Price et al., RECETOX, Masaryk University (CZ) Homoveratric_acid_1TMS +6.073539572838829 CC BY-NC 7.562738907397138 Price et al., RECETOX, Masaryk University (CZ) Mannitol_6TMS +5.403322354013204 CC BY-NC 7.186695250377075 Price et al., RECETOX, Masaryk University (CZ) Thymol_1TMS +6.00681179825331 CC BY-NC 7.701887868362464 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_3TMS +5.802545444290997 CC BY-NC 7.674974145323176 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_2TMS +5.935182540287654 CC BY-NC 7.457926031238423 Price et al., RECETOX, Masaryk University (CZ) trans-Aconitic acid_3TMS +6.149275192511236 CC BY-NC 8.091009528678489 Price et al., RECETOX, Masaryk University (CZ) Ergosterol_1TMS +5.6244119410230695 CC BY-NC 7.259321596079298 Price et al., RECETOX, Masaryk University (CZ) 3-Methylglutaric acid_2TMS +5.981901441023625 CC BY-NC 7.442768021744479 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS +6.024331705650167 CC BY-NC 8.101804406099694 Price et al., RECETOX, Masaryk University (CZ) Cholestenone +6.073538674665655 CC BY-NC 7.56679795623863 Price et al., RECETOX, Masaryk University (CZ) Sorbitol_6TMS +5.595227083035189 CC BY-NC 7.169727158784526 Price et al., RECETOX, Masaryk University (CZ) Isoleucine_2TMS +6.140343929454998 CC BY-NC 7.529344157292722 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 1 +6.3194454952772325 CC BY-NC 7.534606127693442 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 2 +5.517692466159171 CC BY-NC 7.208306438373281 Price et al., RECETOX, Masaryk University (CZ) Fumaric acid_2TMS +6.148809092540735 CC BY-NC 7.496246695488495 Price et al., RECETOX, Masaryk University (CZ) Isocitric acid_4TMS +5.318608550951343 CC BY-NC 7.128322714958739 Price et al., RECETOX, Masaryk University (CZ) Urea_2TMS +5.620945391349198 CC BY-NC 7.089789294440044 Price et al., RECETOX, Masaryk University (CZ) Urea_3TMS +6.466597125776635 CC BY-NC 7.9233507472402325 Price et al., RECETOX, Masaryk University (CZ) Guanosine_5TMS +5.916706840845839 CC BY-NC 7.557218038852786 Price et al., RECETOX, Masaryk University (CZ) Histidine_3TMS +6.094082866379665 CC BY-NC 7.671764849057338 Price et al., RECETOX, Masaryk University (CZ) Histidine_4TMS +6.043094912180826 CC BY-NC 7.40279414504269 Price et al., RECETOX, Masaryk University (CZ) Xylose_4TMS +5.247394792908741 CC BY-NC 7.146545382082515 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_1TMS +5.9717967732186725 CC BY-NC 7.570539123750196 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_3TMS +5.9510594708735525 CC BY-NC 7.504355765569113 Price et al., RECETOX, Masaryk University (CZ) 3,4-Dihydroxybenzeneacetic acid_3TMS +6.1659925840006045 CC BY-NC 7.533817766324432 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_4TMS +5.762546354601034 CC BY-NC 7.649140090140571 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_2TMS +5.964066011808661 CC BY-NC 7.625105684108984 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_3TMS +6.254551819373102 CC BY-NC 8.098847989888764 Price et al., RECETOX, Masaryk University (CZ) Lithocholic acid_2TMS +6.140343929454998 CC BY-NC 7.532979016013151 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 1 +5.99689114644788 CC BY-NC 7.547010000777728 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 2 +5.966754016232079 CC BY-NC 7.729412202261381 Price et al., RECETOX, Masaryk University (CZ) Tetradecanedioic acid_2TMS +6.390896894653939 CC BY-NC 8.217890527335376 Price et al., RECETOX, Masaryk University (CZ) Deoxycholic acid_3TMS +5.981900608095871 CC BY-NC 7.442323991512667 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS +6.1293637774508865 CC BY-NC 7.506690126882987 Price et al., RECETOX, Masaryk University (CZ) Phosphoserine_4TMS +5.820417384801993 CC BY-NC 7.2993486174365945 Price et al., RECETOX, Masaryk University (CZ) Malic acid_3TMS +5.545589586100036 CC BY-NC 7.2009590786006 Price et al., RECETOX, Masaryk University (CZ) Uracil_2TMS +6.319425720740093 CC BY-NC 7.873492340654345 Price et al., RECETOX, Masaryk University (CZ) Adenosine_4TMS +6.441417083817607 CC BY-NC 7.89908854616979 Price et al., RECETOX, Masaryk University (CZ) Adenosine_5TMS +5.7837832122182355 CC BY-NC 7.562722804299915 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_2TMS +6.165914789562133 CC BY-NC 7.522961458401957 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_4TMS +5.730591123285112 CC BY-NC 7.330518573701797 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_3TMS +5.996412460968185 CC BY-NC 7.464505250098798 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_3TMS +5.5098657530110104 CC BY-NC 7.145010786590933 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_2TMS +5.3895566350619974 CC BY-NC 7.056535564019391 Price et al., RECETOX, Masaryk University (CZ) Sarcosine_2TMS +5.568744881614453 CC BY-NC 7.111982641997003 Price et al., RECETOX, Masaryk University (CZ) 2-Methylmalonic acid_2TMS +5.6099157259371495 CC BY-NC 7.325318903988238 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS +5.96913202231815 CC BY-NC 7.411080646010628 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_3TMS +5.799399455877007 CC BY-NC 7.416330973554631 Price et al., RECETOX, Masaryk University (CZ) Taurine_3TMS +6.230988464692871 CC BY-NC 7.64075470400671 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_4TMS +6.146665218358406 CC BY-NC 7.495838011163125 Price et al., RECETOX, Masaryk University (CZ) Citric acid_4TMS +6.365256446525271 CC BY-NC 7.634795061177712 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 1 +5.919239170988552 CC BY-NC 7.455876687491824 Price et al., RECETOX, Masaryk University (CZ) Orotic acid_3TMS +6.073509725421313 CC BY-NC 7.645418741770609 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 2 +5.922122936247095 CC BY-NC 7.5003746917680605 Price et al., RECETOX, Masaryk University (CZ) Arginine_3TMS +6.290185404861111 CC BY-NC 8.172404468490644 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 1 +6.474551033837036 CC BY-NC 8.18248240253468 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 2 +6.016578948781611 CC BY-NC 7.344863100622026 Price et al., RECETOX, Masaryk University (CZ) Threonic acid_4TMS +5.783837674559401 CC BY-NC 7.232668827751491 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 2 +5.811662952540487 CC BY-NC 7.541303717580918 Price et al., RECETOX, Masaryk University (CZ) Sebacid acid_2TMS +5.743357195654131 CC BY-NC 7.377698281390103 Price et al., RECETOX, Masaryk University (CZ) Hypotaurine_3TMS +5.80850953972656 CC BY-NC 7.63263026701345 Price et al., RECETOX, Masaryk University (CZ) Kynurenic acid_2TMS +5.966706787395583 CC BY-NC 7.468219849456866 Price et al., RECETOX, Masaryk University (CZ) Theanine_3TMS +5.76261286034227 CC BY-NC 7.477586709107216 Price et al., RECETOX, Masaryk University (CZ) Theanine_2TMS +5.7401561259518905 CC BY-NC 7.433156954084458 Price et al., RECETOX, Masaryk University (CZ) 4-Methoxymandelic acid_2TMS +6.001993868729483 CC BY-NC 7.649300642134868 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_3TMS +6.165992521011605 CC BY-NC 7.63181568394551 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_4TMS +5.698054232894448 CC BY-NC 7.6606269116213985 Price et al., RECETOX, Masaryk University (CZ) Methyl stearate +5.811695001162469 CC BY-NC 7.4489620851889615 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_3TMS +5.6174010083221 CC BY-NC 7.306107819309433 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_2TMS +5.720771933014293 CC BY-NC 7.430670923030336 Price et al., RECETOX, Masaryk University (CZ) Suberic acid_2TMS +5.455779172826522 CC BY-NC 7.35533051161476 Price et al., RECETOX, Masaryk University (CZ) alpha-Methylcinammic acid_1TMS +5.525325201890064 CC BY-NC 7.17649150699446 Price et al., RECETOX, Masaryk University (CZ) Maleic acid_2TMS +5.8115859538471675 CC BY-NC 7.321936292988055 Price et al., RECETOX, Masaryk University (CZ) Hydroxyproline_3TMS +6.212437103517224 CC BY-NC 7.72855617491477 Price et al., RECETOX, Masaryk University (CZ) Cystine_4TMS +5.56125696547891 CC BY-NC 7.182998559427973 Price et al., RECETOX, Masaryk University (CZ) Norleucine_2TMS +5.796595326610324 CC BY-NC 7.342917691066899 Price et al., RECETOX, Masaryk University (CZ) Creatinine_3TMS +5.823449039061796 CC BY-NC 7.638965772396737 Price et al., RECETOX, Masaryk University (CZ) Ferulic acid_2TMS +5.572511838879745 CC BY-NC 7.241425020852249 Price et al., RECETOX, Masaryk University (CZ) Glutaric acid_2TMS +5.680614763811954 CC BY-NC 7.318835923742583 Price et al., RECETOX, Masaryk University (CZ) Methionine_2TMS +5.829362442491351 CC BY-NC 7.729723023617003 Price et al., RECETOX, Masaryk University (CZ) Cysteine_4TMS +5.814694343002923 CC BY-NC 7.341328947300534 Price et al., RECETOX, Masaryk University (CZ) Cysteine_3TMS +5.720829839111167 CC BY-NC 7.2587684251501585 Price et al., RECETOX, Masaryk University (CZ) beta-Alanine_3TMS +5.572535822404471 CC BY-NC 7.423154030043247 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_1TMS +5.814323289365541 CC BY-NC 7.410541876188659 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_2TMS +6.073650479510657 CC BY-NC 7.553975408698645 Price et al., RECETOX, Masaryk University (CZ) Lysine_4TMS +5.892261949163563 CC BY-NC 7.431136747191919 Price et al., RECETOX, Masaryk University (CZ) Lysine_3TMS +5.9432293351740695 CC BY-NC 7.475568802051299 Price et al., RECETOX, Masaryk University (CZ) Methionine sulfoxide_3TMS +5.564936221243243 CC BY-NC 7.111539848574915 Price et al., RECETOX, Masaryk University (CZ) Valine_2TMS +5.9665532462320705 CC BY-NC 7.541097251914125 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 1 +5.961372591765578 CC BY-NC 7.561556458540607 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 2 +6.1119515016564225 CC BY-NC 7.869008286571374 Price et al., RECETOX, Masaryk University (CZ) Sucrose_8TMS +5.587674223265387 CC BY-NC 7.198648689563602 Price et al., RECETOX, Masaryk University (CZ) Itaconic acid_2TMS +6.136018857287556 CC BY-NC 7.485983630626593 Price et al., RECETOX, Masaryk University (CZ) Shikimic acid_4TMS +6.151097635318487 CC BY-NC 7.574898775372847 Price et al., RECETOX, Masaryk University (CZ) Epinepherine_4TMS +5.720844650998074 CC BY-NC 7.541002762404248 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_2TMS +5.447234877200251 CC BY-NC 7.507483140932446 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_1TMS +5.948477998087316 CC BY-NC 7.562968478194248 Price et al., RECETOX, Masaryk University (CZ) Tyrosine_3TMS +6.038179607356801 CC BY-NC 7.629679888629954 Price et al., RECETOX, Masaryk University (CZ) 3-Chlorotyrosine_3TMS +5.434214545990755 CC BY-NC 7.327909308054251 Price et al., RECETOX, Masaryk University (CZ) Acetylproline_1TMS +5.743389971973202 CC BY-NC 7.465452083989888 Price et al., RECETOX, Masaryk University (CZ) Vanillic acid_2TMS +5.814656035514857 CC BY-NC 7.2712720640557205 Price et al., RECETOX, Masaryk University (CZ) Homoserine_3TMS +6.001763653765461 CC BY-NC 7.413727946180129 Price et al., RECETOX, Masaryk University (CZ) Homoserine_4TMS +5.95105970515083 CC BY-NC 7.502967638378061 Price et al., RECETOX, Masaryk University (CZ) Homogentisic acid_3TMS +6.037858604810507 CC BY-NC 7.826151792141778 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_4TMS +5.861222680911009 CC BY-NC 7.406090622953927 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_3TMS +6.1402936280260985 CC BY-NC 7.566522172601303 Price et al., RECETOX, Masaryk University (CZ) Ascorbic acid_4TMS +6.212342654240223 CC BY-NC 7.91132951748196 Price et al., RECETOX, Masaryk University (CZ) Spermine_6TMS +6.359807232444394 CC BY-NC 7.71348622460774 Price et al., RECETOX, Masaryk University (CZ) Spermine_derivative +6.182930664665006 CC BY-NC 8.095722474205822 Price et al., RECETOX, Masaryk University (CZ) Stigmasterol_1TMS +5.2682691055410915 CC BY-NC 7.519690777217168 Price et al., RECETOX, Masaryk University (CZ) Caffeine +6.232888057242972 CC BY-NC 7.638908974316304 Price et al., RECETOX, Masaryk University (CZ) Myo-inositol_6TMS +5.171019874156558 CC BY-NC 7.440856352450208 Price et al., RECETOX, Masaryk University (CZ) Cotinine +5.91963806652581 CC BY-NC 7.986405307613439 Price et al., RECETOX, Masaryk University (CZ) Progesterone +5.583878378640857 CC BY-NC 7.490651672642311 Price et al., RECETOX, Masaryk University (CZ) Acetylphenylalanine_1TMS +5.861265083153237 CC BY-NC 7.4807869557957005 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_2TMS +6.122900708768314 CC BY-NC 7.639746659515479 Price et al., RECETOX, Masaryk University (CZ) Uric acid_4TMS +5.564820745358473 CC BY-NC 7.204140370063054 Price et al., RECETOX, Masaryk University (CZ) Citraconic acid_2TMS +5.749671577671212 CC BY-NC 7.443536115002531 Price et al., RECETOX, Masaryk University (CZ) Quinolinic aicd_2TMS +6.004335164226891 CC BY-NC 7.45975182838484 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_3TMS +5.7686825554232115 CC BY-NC 7.472925327699176 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_2TMS +6.14042750824723 CC BY-NC 7.802272683004733 Price et al., RECETOX, Masaryk University (CZ) Serotonin_4TMS +5.966652098587573 CC BY-NC 7.813602870592511 Price et al., RECETOX, Masaryk University (CZ) Serotonin_3TMS +5.9084941036288265 CC BY-NC 7.600329295314845 Price et al., RECETOX, Masaryk University (CZ) Xanthine_3TMS +5.730534655935087 CC BY-NC 7.2104624078207475 Price et al., RECETOX, Masaryk University (CZ) Serine_3TMS +5.940628832225486 CC BY-NC 7.352390457935642 Price et al., RECETOX, Masaryk University (CZ) Serine_4TMS +6.136038134062968 CC BY-NC 7.767387613163902 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_3TMS +5.966605966995763 CC BY-NC 7.790687346273501 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 1 +6.221046924618429 CC BY-NC 7.815897703383271 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_derivative +5.956219317238881 CC BY-NC 7.836685791202728 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 2 +5.717592706234613 CC BY-NC 7.575922543183935 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_2TMS +6.16332196190376 CC BY-NC 7.667376294251658 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_derivative +5.883401187611959 CC BY-NC 7.695234888776795 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS +5.924795918902335 CC BY-NC 7.701104744372277 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS +6.031301008149617 CC BY-NC 7.895078028537421 Price et al., RECETOX, Masaryk University (CZ) Estradiol_2TMS +6.026446529907696 CC BY-NC 7.907403955515346 Price et al., RECETOX, Masaryk University (CZ) Dehydroestradiol_2TMS +6.054910244768938 CC BY-NC 7.684429397920299 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_3TMS +6.183357443805193 CC BY-NC 7.662932211347891 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_4TMS +5.894874018006195 CC BY-NC 7.380139198088924 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 1 +5.79386446581447 CC BY-NC 7.616654738377531 Price et al., RECETOX, Masaryk University (CZ) Palmitic acid_1TMS +5.858347754239388 CC BY-NC 7.672888181314703 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_2TMS +5.831933590346724 CC BY-NC 7.66876903032379 Price et al., RECETOX, Masaryk University (CZ) 1-Octadecanol_1TMS +6.087295886539579 CC BY-NC 7.632351222255477 Price et al., RECETOX, Masaryk University (CZ) Dopamine_4TMS +5.911128892362975 CC BY-NC 7.497479510034497 Price et al., RECETOX, Masaryk University (CZ) Dopamine_3TMS +5.916814705092377 CC BY-NC 7.897537335779328 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS +5.835397903827743 CC BY-NC 7.882052620432067 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS +6.009246187506765 CC BY-NC 7.69444516919998 Price et al., RECETOX, Masaryk University (CZ) 5-Hydroxyindole-3-acetic acid_3TMS +6.252291784800933 CC BY-NC 7.794464356353637 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 1 +6.248437342150383 CC BY-NC 7.815366452229969 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 2 +5.787705858142249 CC BY-NC 7.607030146859702 Price et al., RECETOX, Masaryk University (CZ) Palmitoleic acid_1TMS +5.505875818677941 CC BY-NC 7.126494746540723 Price et al., RECETOX, Masaryk University (CZ) Norvaline_2TMS +5.777767672606812 CC BY-NC 7.2929993122571615 Price et al., RECETOX, Masaryk University (CZ) Norvaline_3TMS +5.564972680510682 CC BY-NC 7.543086888645256 Price et al., RECETOX, Masaryk University (CZ) Methyl-3-indolylacetate_1TMS +6.187084022520295 CC BY-NC 8.114401007860318 Price et al., RECETOX, Masaryk University (CZ) beta-Sitosterol_1TMS +5.6840354458143985 CC BY-NC 7.39176597463856 Price et al., RECETOX, Masaryk University (CZ) Phenylalanine_2TMS +6.133291855146337 CC BY-NC 7.55367667109862 Price et al., RECETOX, Masaryk University (CZ) Homocitrulline_4TMS +5.627998776180131 CC BY-NC 7.311450154486059 Price et al., RECETOX, Masaryk University (CZ) Acetylserine_2TMS +6.1233219393754155 CC BY-NC 8.077302152790525 Price et al., RECETOX, Masaryk University (CZ) 7-Dehydrocholesterol_1TMS +5.60241493939391 CC BY-NC 7.317865581450027 Price et al., RECETOX, Masaryk University (CZ) Salicylic acid_2TMS +6.323635134172624 CC BY-NC 7.895359653935039 Price et al., RECETOX, Masaryk University (CZ) Cytidine_5TMS +5.884151292763054 CC BY-NC 7.712317708253459 Price et al., RECETOX, Masaryk University (CZ) Stearic acid_1TMS +5.631689123073033 CC BY-NC 7.531934944876501 Price et al., RECETOX, Masaryk University (CZ) Adenine_2TMS +6.144677658984307 CC BY-NC 7.541419935283871 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 1 +5.861277612685916 CC BY-NC 7.562905117764789 Price et al., RECETOX, Masaryk University (CZ) Adenine_3TMS +6.174293974913619 CC BY-NC 7.553443384080875 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 2 +5.778059918163128 CC BY-NC 7.495443050105538 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_2TMS +5.472567226334043 CC BY-NC 7.519017013401764 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_1TMS +6.128991493739826 CC BY-NC 7.486502881033585 Price et al., RECETOX, Masaryk University (CZ) 2-Deoxyglucose_4TMS +5.883641028524949 CC BY-NC 7.458511940484235 Price et al., RECETOX, Masaryk University (CZ) 2,3-Dihydroxybenzoic acid_3TMS +6.149276622979437 CC BY-NC 8.023946482499491 Price et al., RECETOX, Masaryk University (CZ) Ergocalciferol_TMS +5.5993688068926915 CC BY-NC 7.562887459224859 Price et al., RECETOX, Masaryk University (CZ) Methyl palmitate +5.557132725709455 CC BY-NC 7.34719982462169 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 2 +5.545641789779595 CC BY-NC 7.267427028011493 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 1 +5.80255676869465 CC BY-NC 7.330538230519962 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_3TMS +6.144679031698347 CC BY-NC 7.5447775114923505 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 1 +6.10528215305238 CC BY-NC 7.555399735814079 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 2 +5.855519529747611 CC BY-NC 7.320116553778143 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer +6.219437358750709 CC BY-NC 8.054241439135854 Price et al., RECETOX, Masaryk University (CZ) alpha-Tocopherol_1TMS +6.219261255674836 CC BY-NC 7.71891480223893 Price et al., RECETOX, Masaryk University (CZ) Spermidine_5TMS +6.04918700878748 CC BY-NC 7.695823472721807 Price et al., RECETOX, Masaryk University (CZ) Spermidine_4TMS +5.54171066087357 CC BY-NC 7.325021150051998 Price et al., RECETOX, Masaryk University (CZ) Cytosine_2TMS +5.7904526184324 CC BY-NC 7.3908558920825635 Price et al., RECETOX, Masaryk University (CZ) Cytosine_3TMS +6.1361244747453325 CC BY-NC 7.523183050918009 Price et al., RECETOX, Masaryk University (CZ) Glycylvaline_4TMS +5.635208265517937 CC BY-NC 7.496878272821101 Price et al., RECETOX, Masaryk University (CZ) Hypoxanthine_2TMS +6.033820939836982 CC BY-NC 7.9557663144487005 Price et al., RECETOX, Masaryk University (CZ) Pregnenolone_1TMS +6.155292819042708 CC BY-NC 7.64424303976102 Price et al., RECETOX, Masaryk University (CZ) Levodopa_4TMS +5.412033119791722 CC BY-NC 7.284711853123896 Price et al., RECETOX, Masaryk University (CZ) 2-Methoxybenzoic acid_1TMS +6.275208475238837 CC BY-NC 7.891096624046824 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 1 +6.32421325284146 CC BY-NC 7.907504048874567 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 2 +5.7239115845988335 CC BY-NC 7.404989760176127 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_2TMS +5.7750136437295385 CC BY-NC 7.231235628188782 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 1 +5.78985628170891 CC BY-NC 7.406477551809707 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 2 +5.79600173095921 CC BY-NC 7.391291305911426 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 1 +6.24847144803485 CC BY-NC 7.894002950813195 Price et al., RECETOX, Masaryk University (CZ) Cytidine_4TMS +6.123321983198713 CC BY-NC 8.08950640045489 Price et al., RECETOX, Masaryk University (CZ) Dehydrocholesterol_1TMS +6.144962285243773 CC BY-NC 8.09839448465337 Price et al., RECETOX, Masaryk University (CZ) Dehydroergosterol_1TMS +6.1188952495575615 CC BY-NC 8.084113177475066 Price et al., RECETOX, Masaryk University (CZ) Cholestatrienol_1TMS +5.553325719436582 CC BY-NC 7.173240821036828 Price et al., RECETOX, Masaryk University (CZ) Proline_2TMS
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/utils.py Wed Jan 29 15:35:08 2025 +0000 @@ -0,0 +1,130 @@ +import argparse +from typing import Tuple + + +import pandas as pd + + +class KeyValuePairsAction(argparse.Action): + def __call__(self, parser, namespace, values, option_string=None): + """ + Parse key=value pairs from the command line arguments. + + Parameters: + parser (argparse.ArgumentParser): The argument parser instance. + namespace (argparse.Namespace): The namespace to hold the parsed values. + values (list): The list of key=value pairs. + option_string (str): The option string. + + Sets: + namespace.dest (dict): A dictionary with 1-based column index as key and new column name as value. + """ + key_value_pairs = {} + for item in values: + try: + key, value = item.split("=") + key_value_pairs[int(key)] = value # Convert key to integer + except ValueError: + parser.error( + f"Invalid format for --rename: {item}. Expected format: key=value" + ) + setattr(namespace, self.dest, key_value_pairs) + + +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: pd.DataFrame, file_path: str) -> None: + """ + Write the dataframe to a CSV file. + + Parameters: + df (pd.DataFrame): The dataframe to write. + file_path (str): The path to the output CSV file. + """ + df.to_csv(file_path, index=False) + + +def write_tsv(df: pd.DataFrame, file_path: str) -> None: + """ + Write the dataframe to a TSV file. + + Parameters: + df (pd.DataFrame): The dataframe to write. + file_path (str): The path to the output TSV file. + """ + df.to_csv(file_path, sep="\t", index=False) + + +def write_parquet(df: pd.DataFrame, file_path: str) -> None: + """ + Write the dataframe to a Parquet file. + + Parameters: + df (pd.DataFrame): The dataframe to write. + file_path (str): The path to the output Parquet file. + """ + df.to_parquet(file_path, index=False) + + +class StoreOutputAction(argparse.Action): + def __call__( + self, + parser: argparse.ArgumentParser, + namespace: argparse.Namespace, + values: Tuple[str, str], + option_string: str = None, + ) -> None: + """ + Custom argparse action to store the output function and file path based on file extension. + + Parameters: + parser (argparse.ArgumentParser): The argument parser instance. + namespace (argparse.Namespace): The namespace to hold the parsed values. + values (Tuple[str, str]): The file path and file extension. + option_string (str): The option string. + """ + 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)) + + +class SplitColumnIndicesAction(argparse.Action): + def __call__( + self, + parser: argparse.ArgumentParser, + namespace: argparse.Namespace, + values: str, + option_string: str = None, + ) -> None: + """ + Custom argparse action to split a comma-separated list of column indices and convert to 0-based indices. + + Parameters: + parser (argparse.ArgumentParser): The argument parser instance. + namespace (argparse.Namespace): The namespace to hold the parsed values. + values (str): The comma-separated list of 1-based column indices. + option_string (str): The option string. + """ + indices = [int(x) - 1 for x in values.split(",")] # Convert to 0-based indices + setattr(namespace, self.dest, indices)