diff --git a/analysis/Python_scripts/add_zeros.ipynb b/analysis/Python_scripts/add_zeros.ipynb new file mode 100644 index 0000000..7881014 --- /dev/null +++ b/analysis/Python_scripts/add_zeros.ipynb @@ -0,0 +1,111 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 73, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "from matchms.importing import load_from_msp\n", + "from matchms.logging_functions import set_matchms_logger_level\n", + "import itertools\n", + "\n", + "set_matchms_logger_level(\"ERROR\")" + ] + }, + { + "cell_type": "code", + "execution_count": 74, + "metadata": {}, + "outputs": [], + "source": [ + "predicted_spectra = list(load_from_msp(\"../data/filtered/simulated_matchms_filter_1%I_all_peaks.msp\"))\n", + "predicted_spectra_metadata= pd.DataFrame.from_dict([x.metadata for x in predicted_spectra])\n", + "predicted_spectra_metadata.rename(columns={'compound_name': 'query'}, inplace=True)\n", + "predicted_spectra_names = predicted_spectra_metadata['query'].to_list()" + ] + }, + { + "cell_type": "code", + "execution_count": 75, + "metadata": {}, + "outputs": [], + "source": [ + "experimental_spectra = list(load_from_msp(\"../data/experimental/RECETOX_GC-EI_MS_20201028.msp\"))\n", + "experimental_spectra_metadata= pd.DataFrame.from_dict([x.metadata for x in experimental_spectra])\n", + "experimental_spectra_metadata.rename(columns={'compound_name': 'reference'}, inplace=True)\n", + "experimental_spectra_names = experimental_spectra_metadata['reference'].to_list()" + ] + }, + { + "cell_type": "code", + "execution_count": 76, + "metadata": {}, + "outputs": [], + "source": [ + "all_combinations = set(itertools.product(predicted_spectra_names, experimental_spectra_names))" + ] + }, + { + "cell_type": "code", + "execution_count": 77, + "metadata": {}, + "outputs": [], + "source": [ + "matches = pd.read_csv(\"../data/output_matching/matchms/matchms_tol_0.01_1%I_top5.tsv\", sep=\"\\t\")\n", + "matches.set_index(['query', 'reference'], inplace=True)" + ] + }, + { + "cell_type": "code", + "execution_count": 78, + "metadata": {}, + "outputs": [], + "source": [ + "existing_rows = set(matches.index.to_list())\n", + "rows_to_add = list(all_combinations - existing_rows)" + ] + }, + { + "cell_type": "code", + "execution_count": 79, + "metadata": {}, + "outputs": [], + "source": [ + "all_zeros = pd.DataFrame(0, index=rows_to_add, columns=matches.columns)\n", + "merged = pd.concat([matches, all_zeros]).reset_index(names=['query', 'reference'])" + ] + }, + { + "cell_type": "code", + "execution_count": 80, + "metadata": {}, + "outputs": [], + "source": [ + "merged.to_csv(\"../data/output_matching/matchms/matchms_tol_0.01_1%I_top5_with_0s.tsv\", sep=\"\\t\", index=False)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.0" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/analysis/Python_scripts/chemical_composition_boxplot.png b/analysis/Python_scripts/chemical_composition_boxplot.png index ffcebcf..fe3afed 100644 Binary files a/analysis/Python_scripts/chemical_composition_boxplot.png and b/analysis/Python_scripts/chemical_composition_boxplot.png differ diff --git a/analysis/Python_scripts/scatterplot.ipynb b/analysis/Python_scripts/scatterplot.ipynb index 6b6aad0..a9f0f01 100644 --- a/analysis/Python_scripts/scatterplot.ipynb +++ b/analysis/Python_scripts/scatterplot.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 10, + "execution_count": 25, "metadata": {}, "outputs": [], "source": [ @@ -24,981 +24,11 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 26, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "2023-10-30 14:30:32,321:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,322:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,323:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,332:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,333:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,334:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,339:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,340:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,342:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,355:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,356:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,358:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,375:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,377:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,379:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,392:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,396:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,398:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,409:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,414:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,418:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,427:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,429:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,432:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,438:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,439:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,442:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,458:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,463:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,473:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,486:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,487:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,493:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,515:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,518:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,520:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,533:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,535:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,537:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,547:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,550:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,552:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,578:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,580:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,585:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,590:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,592:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,595:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,606:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,610:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,615:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,624:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,626:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,628:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,644:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,648:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,652:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,675:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,679:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,681:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,689:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,692:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,704:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,734:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,736:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,743:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,752:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,754:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,755:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,778:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,786:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,789:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,814:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,817:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,819:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,823:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,825:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,827:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,837:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,838:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,840:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,855:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,857:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,859:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,868:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,870:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,872:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,884:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,887:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,889:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,911:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,913:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,915:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,925:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,928:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,930:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,967:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,969:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,971:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,989:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:32,992:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:32,995:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,003:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,007:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,016:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,025:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,027:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,029:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,038:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,040:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,042:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,045:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,047:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,052:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,060:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,063:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,066:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,086:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,088:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,090:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,119:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,120:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,122:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,127:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,129:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,132:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,152:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,154:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,156:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,170:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,173:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,175:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,188:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,190:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,206:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,215:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,217:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,221:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,245:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,246:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,251:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,259:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,265:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,268:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,279:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,281:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,284:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,297:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,300:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,301:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,306:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,308:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,310:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,327:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,330:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,332:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,338:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,340:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,342:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,352:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,353:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,355:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,366:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,368:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,369:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,394:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,400:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,403:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,415:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,417:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,419:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,443:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,446:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,451:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,458:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,462:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,465:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,486:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,487:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,489:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,512:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,516:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,518:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,527:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,531:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,533:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,563:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,568:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,570:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,585:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,587:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,589:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,609:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,611:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,614:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,627:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,631:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,637:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,643:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,647:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,650:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,673:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,674:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,677:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,706:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,710:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,712:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,745:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,752:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,754:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,770:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,772:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,776:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,790:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,802:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,804:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,816:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,821:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,823:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,829:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,835:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,837:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,867:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,870:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,872:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,880:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,892:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,894:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,918:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,920:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,924:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,943:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,948:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,951:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,964:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,968:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,970:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,988:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:33,991:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:33,997:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,009:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,011:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,013:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,022:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,024:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,026:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,037:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,038:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,042:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,053:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,055:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,057:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,084:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,086:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,089:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,099:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,103:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,109:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,118:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,120:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,122:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,142:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,144:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,146:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,167:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,175:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,179:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,193:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,196:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,198:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,212:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,215:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,221:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,253:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,255:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,258:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,268:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,273:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,275:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,280:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,283:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,285:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,294:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,300:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,303:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,327:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,331:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,335:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,341:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,344:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,346:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,358:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,359:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,362:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,370:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,372:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,373:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,385:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,389:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,394:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,416:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,417:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,420:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,432:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,435:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,440:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,450:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,452:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,454:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,470:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,472:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,473:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,490:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,492:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,494:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,505:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,507:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,510:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,526:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,528:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,531:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,538:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,540:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,551:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,560:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,563:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,565:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,571:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,573:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,575:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,586:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,587:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,590:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,601:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,602:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,604:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,613:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,615:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,618:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,654:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,656:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,657:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,683:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,685:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,688:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,700:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,701:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,703:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,714:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,720:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,721:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,737:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,739:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,740:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,749:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,752:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,754:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,771:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,773:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,776:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,795:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,799:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,801:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,809:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,811:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,813:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,834:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,835:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,838:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,846:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,848:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,851:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,862:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,865:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,867:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,876:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,878:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,880:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,886:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,890:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,891:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,900:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,903:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,905:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,912:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,915:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,917:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,926:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,927:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,930:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,939:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,941:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,942:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,974:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,989:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,991:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,994:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:34,996:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:34,998:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,047:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,050:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,052:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,073:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,074:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,076:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,096:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,098:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,101:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,120:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,122:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,123:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,137:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,139:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,140:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,145:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,147:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,150:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,155:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,157:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,160:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,169:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,170:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,172:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,178:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,180:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,183:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,188:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,190:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,192:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,199:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,202:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,204:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,219:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,221:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,222:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,234:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,236:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,238:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,245:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,251:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,253:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,261:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,264:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,267:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,277:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,278:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,280:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,286:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,288:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,290:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,297:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,299:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,301:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,306:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,308:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,310:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,327:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,328:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,331:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,338:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,340:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,342:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,347:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,355:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,357:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,370:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,372:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,373:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,388:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,390:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,393:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,404:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,406:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,407:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,419:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,421:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,423:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,433:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,437:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,438:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,451:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,452:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,453:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,470:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,473:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,475:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,484:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,486:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,488:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,504:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,506:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,510:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,518:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,521:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,523:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,528:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,531:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,534:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,550:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,552:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,553:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,565:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,567:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,571:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,582:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,587:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,589:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,596:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,600:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,606:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,612:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,615:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,620:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,624:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,626:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,628:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,634:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,637:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,639:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,645:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,648:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,651:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,659:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,661:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,663:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,674:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,684:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,706:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,727:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,729:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,731:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,740:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,743:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,746:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,752:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,754:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,756:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,768:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,770:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,772:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,779:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,781:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,783:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,792:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,794:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,796:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,805:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,807:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,808:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,818:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,822:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,824:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,840:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,842:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,844:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,856:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,860:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,863:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,875:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,877:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,880:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,887:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,888:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,891:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,900:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,902:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,904:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,919:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,922:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,924:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,945:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,947:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,950:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,958:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,960:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,969:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,981:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:35,987:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:35,989:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,002:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,005:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,006:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,017:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,019:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,022:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,029:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,032:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,036:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,047:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,048:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,051:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,055:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,056:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,058:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,077:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,079:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,082:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,093:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,094:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,096:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,104:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,106:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,108:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,126:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,129:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,132:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,144:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,145:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,150:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,176:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,178:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,180:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,196:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,198:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,201:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,210:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,212:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,214:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,242:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,249:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,255:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,264:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,270:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,272:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,281:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,286:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,289:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,316:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,318:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,320:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,329:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,339:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,342:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,357:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,363:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,371:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,380:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,390:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,394:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,407:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,409:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,411:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,422:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,424:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,426:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,439:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,441:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,443:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,462:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,465:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,467:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,486:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,488:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,490:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,501:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,504:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,509:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,526:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,532:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,534:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,549:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,556:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,563:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,582:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,590:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,593:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,600:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,603:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,606:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,632:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,638:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,640:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,648:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,654:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,660:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,678:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,684:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,687:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,699:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,707:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,709:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,718:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,727:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,729:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,742:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,747:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,750:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,759:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,763:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,777:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,787:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,789:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,795:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,814:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,817:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,828:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,843:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,846:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,851:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,859:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,861:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,863:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,870:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,873:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,874:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,882:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,885:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,887:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,895:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,899:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,902:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,947:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,951:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,954:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,972:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,974:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,976:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,984:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:36,988:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:36,997:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,007:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,009:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,011:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,028:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,032:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,034:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,044:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,045:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,059:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,069:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,075:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,089:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,099:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,101:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,105:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,125:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,128:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,133:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,147:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,158:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,160:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,169:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,172:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,173:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,183:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,185:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,189:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,199:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,202:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,205:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,215:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,223:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,227:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,234:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,237:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,240:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,244:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,246:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,253:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,262:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,264:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,273:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,324:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,325:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,328:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,337:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,340:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,344:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,356:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,361:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,366:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,376:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,378:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,380:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,391:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,399:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,405:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,415:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,422:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,426:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,471:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,473:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,478:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,488:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,490:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,493:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,521:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,525:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,528:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,549:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,553:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,556:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,578:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,580:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,582:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,599:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,601:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,604:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,622:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,625:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,629:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,645:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,646:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,652:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,677:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,679:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,681:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,696:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,698:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,701:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,716:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,719:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,725:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,743:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,745:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,747:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,756:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,758:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,760:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,783:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,791:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,794:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,813:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,822:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,824:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,833:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,839:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,841:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,850:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,860:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,864:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,887:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,891:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,893:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,901:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,905:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,908:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,926:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,928:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,930:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,942:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,943:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,945:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,966:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,967:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,969:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,980:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:37,983:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:37,986:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,009:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,012:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,014:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,054:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,056:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,059:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,075:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,077:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,079:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,120:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,125:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,128:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,140:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,142:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,150:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,177:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,180:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,183:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,204:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,206:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,209:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,230:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,232:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,234:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,252:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,259:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,264:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,273:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,279:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,282:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,308:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,324:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,326:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,331:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,334:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,336:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,353:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,358:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,360:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,373:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,375:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,377:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,409:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,411:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,413:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,443:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,444:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,446:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,462:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,468:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,471:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,495:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,497:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,500:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,511:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,513:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,521:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,540:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,543:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,545:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,560:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,562:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,564:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,573:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,575:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,576:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,581:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,589:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,592:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,598:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,606:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,608:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,623:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,624:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,627:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,632:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,637:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,640:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,650:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,659:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,661:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,665:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,675:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,676:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,683:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,685:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,688:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,716:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,718:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,721:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,734:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,736:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,738:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,747:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,759:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,762:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,798:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,803:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,807:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,852:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,858:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,861:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,885:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,886:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,888:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,898:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,900:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,902:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,945:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,947:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,949:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,973:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", - "2023-10-30 14:30:38,975:WARNING:matchms:add_retention:None can't be converted to float.\n", - "2023-10-30 14:30:38,977:WARNING:matchms:add_retention:None can't be converted to float.\n" - ] - } - ], + "outputs": [], "source": [ - "matchms_scores = pd.read_csv(\"../data/output_matching/matchms/matchms_tol_0.01_1%I_all_peaks.tsv\", sep=\"\\t\")\n", + "matchms_scores = pd.read_csv(\"../data/output_matching/matchms/matchms_tol_0.01_1%I_all_peaks_with_0s.tsv\", sep=\"\\t\")\n", "\n", "matchms_scores = matchms_scores[matchms_scores.apply(lambda x: is_spectrum_for_compound(x['query'], x['reference']), axis=1)]\n", "\n", @@ -1010,7 +40,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 27, "metadata": {}, "outputs": [], "source": [ @@ -1019,95 +49,9 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 28, "metadata": {}, "outputs": [ - { - "data": { - "text/html": [ - " \n", - " " - ] - }, - "metadata": {}, - "output_type": "display_data" - }, { "data": { "application/vnd.plotly.v1+json": { @@ -2623,9 +1567,9 @@ } }, "text/html": [ - "