diff --git a/.gitignore b/.gitignore index d211215..30d2ef1 100644 --- a/.gitignore +++ b/.gitignore @@ -1,2 +1,3 @@ .vscode/settings.json -*.pyc \ No newline at end of file +*.pyc +analysis/Python_scripts/mirrorplots \ No newline at end of file diff --git a/analysis/Python_scripts/mirrorplots.ipynb b/analysis/Python_scripts/mirrorplots.ipynb new file mode 100644 index 0000000..29df9fa --- /dev/null +++ b/analysis/Python_scripts/mirrorplots.ipynb @@ -0,0 +1,1208 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "from matchms.importing import load_from_msp\n", + "from matchms.plotting import plot_spectra_mirror\n", + "import pandas as pd\n", + "from matplotlib import pyplot as plt\n", + "from pathlib import Path" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "scores = pd.read_csv(\"../data/output_matching/matchms/matchms_tol_0.0035_1%I_all_peaks_with_0s_only_matching.tsv\", sep='\\t')" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2024-07-15 13:54:49,860:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,861:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,862:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,865:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,866:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,866:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,870:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,870:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,871:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,873:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,873:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,873:WARNING:matchms:add_retention:None can't be converted to float.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2024-07-15 13:54:49,877:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,877:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,877:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,881:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,882:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,882:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,883:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,883:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,884:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,885:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,885:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,886:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,887:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,887:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,887:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,888:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,888:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,889:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,890:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,890:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,890:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,894:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,894:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,894:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,897:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,898:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,898:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,899:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,900:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,900:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,901:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,902:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,902:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,903:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,904:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,904:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,905:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,905:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,906:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,908:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,908:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,908:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,909:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,910:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,910:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,912:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,912:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,912:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,915:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,916:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,916:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,919:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,919:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,919:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,921:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,922:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,922:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,923:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,923:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,923:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,925:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,926:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,926:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,927:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,927:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,927:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,928:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,929:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,929:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,931:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,931:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,931:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,933:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,934:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,934:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,935:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,935:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,935:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,937:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,937:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,937:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,938:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,939:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,939:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,940:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,940:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,941:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,942:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,942:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,943:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,943:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,944:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,944:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,945:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,945:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,946:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,947:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,947:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,947:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,949:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,949:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,950:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,950:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,951:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,951:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,952:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,953:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,953:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,954:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,955:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,955:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,956:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,956:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,957:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,957:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,958:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,958:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,959:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,959:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,960:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,960:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,960:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,961:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,962:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,962:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,962:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,964:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,964:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,964:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,966:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,967:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,967:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,968:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,968:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,968:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,970:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,970:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,971:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,972:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,972:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,973:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,974:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,974:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,975:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,976:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,976:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,976:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,978:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,978:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,978:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,981:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,981:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,982:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,983:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,983:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,983:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,985:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,985:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,986:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,986:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,987:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,987:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,989:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,989:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,989:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,991:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,991:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,991:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,992:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,992:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,993:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,994:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,995:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,995:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,996:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,997:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,997:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,998:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:49,998:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:49,998:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,000:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,001:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,001:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,002:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,002:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,003:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,003:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,004:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,004:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,006:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,006:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,006:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,007:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,008:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,008:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,010:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,010:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,010:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,012:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,012:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,013:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,015:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,015:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,015:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,016:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,016:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,016:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,017:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,018:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,018:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,019:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,019:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,020:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,022:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,023:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,023:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,025:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,025:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,025:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,027:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,027:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,027:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,028:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,029:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,029:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,030:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,030:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,031:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,031:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,032:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,032:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,033:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,033:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,033:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,035:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,035:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,035:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,036:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,037:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,037:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,039:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,039:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,039:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,041:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,041:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,041:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,043:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,043:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,043:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,044:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,045:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,045:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,046:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,047:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,047:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,048:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,048:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,048:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,049:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,050:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,050:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,051:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,052:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,052:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,054:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,054:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,054:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,056:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,056:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,056:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,058:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,058:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,058:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,061:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,061:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,061:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,063:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,063:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,063:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,064:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,064:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,065:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,066:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,066:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,067:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,068:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,069:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,069:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,070:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,070:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,070:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,071:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,072:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,072:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,073:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,073:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,073:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,076:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,076:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,077:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,078:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,078:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,078:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,079:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,080:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,080:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,081:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,082:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,082:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,083:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,083:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,084:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,086:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,086:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,086:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,088:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,088:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,089:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,089:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,090:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,090:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,092:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,092:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,092:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,094:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,094:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,094:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,096:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,096:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,096:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,098:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,098:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,098:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,099:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,099:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,100:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,101:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,101:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,101:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,102:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,102:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,103:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,104:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,104:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,105:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,107:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,107:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,107:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,108:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,108:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,109:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,111:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,111:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,111:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,113:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,113:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,114:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,115:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,116:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,116:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,117:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,118:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,118:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,121:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,121:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,121:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,123:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,123:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,124:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,125:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,126:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,126:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,128:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,128:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,128:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,130:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,130:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,130:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,132:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,133:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,133:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,134:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,135:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,135:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,136:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,136:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,136:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,138:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,138:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,138:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,139:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,140:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,140:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,141:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,142:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,142:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,144:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,144:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,144:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,146:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,146:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,146:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,147:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,148:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,148:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,149:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,150:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,150:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,151:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,151:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,151:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,153:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,153:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,154:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,155:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,156:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,156:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,158:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,158:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,158:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,160:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,160:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,160:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,162:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,162:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,162:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,163:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,164:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,164:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,165:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,165:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,166:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,167:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,167:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,167:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,169:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,169:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,169:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,170:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,170:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,171:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,172:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,172:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,172:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,173:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,174:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,174:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,175:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,176:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,176:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,177:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,178:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,178:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,179:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,180:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,180:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,181:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,181:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,181:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,182:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,183:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,183:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,184:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,184:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,184:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,185:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,186:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,186:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,188:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,188:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,188:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,190:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,190:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,191:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,191:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,192:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,192:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,194:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,194:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,194:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,196:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,196:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,196:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,197:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,198:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,198:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,199:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,199:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,200:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,201:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,201:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,201:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,203:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,203:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,203:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,205:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,205:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,206:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,206:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,207:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,207:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,208:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,208:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,208:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,210:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,211:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,211:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,213:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,213:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,213:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,215:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,215:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,215:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,217:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,217:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,217:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,219:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,219:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,220:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,221:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,222:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,222:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,224:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,224:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,224:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,225:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,226:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,226:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,227:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,227:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,227:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,228:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,228:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,229:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,231:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,231:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,231:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,233:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,234:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,234:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,236:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,236:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,236:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,238:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,238:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,238:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,240:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,241:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,241:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,243:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,243:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,243:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,245:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,246:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,246:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,247:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,247:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,247:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,248:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,248:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,249:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,250:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,250:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,250:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,251:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,252:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,252:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,253:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,253:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,253:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,254:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,255:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,255:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,256:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,256:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,256:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,258:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,258:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,258:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,259:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,259:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,260:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,260:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,261:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,261:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,262:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,262:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,263:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,264:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,264:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,264:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,265:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,265:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,266:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,267:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,267:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,267:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,268:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,269:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,269:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,270:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,270:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,271:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,271:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,272:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,272:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,273:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,274:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,274:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,275:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,275:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,275:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,276:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,276:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,277:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,278:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,278:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,278:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,279:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,280:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,280:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,281:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,282:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,282:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,284:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,284:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,285:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,285:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,286:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,286:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,287:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,287:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,287:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,289:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,289:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,289:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,291:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,291:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,291:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,292:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,292:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,293:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,294:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,294:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,294:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,295:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,295:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,296:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,297:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,298:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,298:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,300:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,300:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,300:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,302:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,302:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,302:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,304:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,304:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,304:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,306:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,306:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,307:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,308:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,308:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,309:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,311:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,311:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,311:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,312:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,313:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,313:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,315:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,315:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,315:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,316:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,317:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,317:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,318:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,318:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,319:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,320:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,320:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,320:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,321:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,322:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,322:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,323:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,324:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,324:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,325:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,325:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,325:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,327:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,327:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,327:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,329:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,329:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,329:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,330:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,331:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,331:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,332:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,333:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,333:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,335:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,335:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,335:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,337:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,337:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,338:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,339:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,339:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,339:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,341:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,341:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,341:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,343:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,343:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,343:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,344:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,345:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,345:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,346:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,346:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,347:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,348:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,348:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,348:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,349:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,349:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,350:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,351:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,351:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,351:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,352:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,352:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,353:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,354:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,354:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,354:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,356:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,356:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,356:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,357:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,358:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,358:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,359:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,359:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,359:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,360:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,361:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,361:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,362:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,362:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,362:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,363:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,364:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,364:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,365:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,365:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,365:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,366:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,367:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,367:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,368:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,368:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,369:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,370:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,370:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,370:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,371:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,371:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,372:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,373:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,373:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,373:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,374:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,374:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,375:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,375:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,376:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,376:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,379:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,380:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,380:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,381:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,381:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,381:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,382:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,383:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,383:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,384:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,384:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,384:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,385:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,385:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,386:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,386:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,387:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,387:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,388:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,388:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,389:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,390:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,390:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,391:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,392:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,392:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,392:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,394:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,394:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,394:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,395:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,395:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,396:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,397:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,397:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,398:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,398:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,399:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,399:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,400:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,400:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,400:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,401:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,401:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,402:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,403:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,403:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,403:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,404:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,404:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,405:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,408:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,408:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,409:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,409:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,410:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,410:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,411:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,411:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,412:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,412:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,413:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,413:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,414:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,414:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,414:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,416:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,416:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,416:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,420:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,420:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,421:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,422:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,422:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,422:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,424:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,424:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,424:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,425:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,426:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,426:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,427:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,428:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,428:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,429:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,429:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,430:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,430:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,431:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,431:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,434:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,434:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,434:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,436:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,436:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,436:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,438:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,438:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,438:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,439:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,439:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,440:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,441:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,441:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,442:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,443:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,443:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,443:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,444:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,445:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,445:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,446:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,447:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,447:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,448:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,448:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,449:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,450:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,450:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,451:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,452:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,452:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,452:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,453:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,454:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,454:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,455:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,455:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,456:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,456:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,457:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,457:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,459:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,459:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,459:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,460:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,460:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,461:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,462:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,463:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,463:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,464:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,464:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,464:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,466:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,466:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,466:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,467:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,468:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,468:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,469:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,469:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,470:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,471:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,471:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,472:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,472:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,473:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,473:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,475:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,476:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,476:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,477:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,478:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,478:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,480:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,480:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,481:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,483:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,484:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,484:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,485:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,486:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,486:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,489:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,489:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,490:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,491:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,492:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,492:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,493:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,494:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,494:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,496:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,496:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,496:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,498:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,498:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,499:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,500:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,500:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,500:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,502:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,502:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,502:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,503:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,504:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,504:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,505:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,505:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,505:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,507:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,507:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,508:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,509:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,509:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,509:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,511:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,511:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,511:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,512:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,513:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,513:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,514:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,515:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,515:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,516:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,516:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,517:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,518:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,518:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,519:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,520:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,520:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,520:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,521:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,522:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,522:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,523:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,524:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,524:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,526:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,526:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,526:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,528:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,528:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,528:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,530:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,530:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,531:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,532:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,533:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,533:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,534:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,535:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,535:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,536:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,536:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,537:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,538:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,539:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,539:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,540:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,540:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,541:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,542:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,542:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,542:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,543:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,544:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,544:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,545:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,545:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,545:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,546:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,547:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,547:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,548:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,548:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,549:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,550:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,550:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,550:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,551:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,551:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,552:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,553:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,553:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,553:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,554:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,554:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,555:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,556:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,556:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,556:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,557:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,557:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,557:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,561:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,561:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,561:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,564:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,564:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,565:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,567:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,567:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,568:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,570:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,571:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,571:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,579:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,579:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,579:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,582:WARNING:matchms:add_precursor_mz:No precursor_mz found in metadata.\n", + "2024-07-15 13:54:50,583:WARNING:matchms:add_retention:None can't be converted to float.\n", + "2024-07-15 13:54:50,583:WARNING:matchms:add_retention:None can't be converted to float.\n" + ] + } + ], + "source": [ + "query_spectra = list(load_from_msp(\"../data/filtered/simulated_matchms_filter_1%I_all_peaks.msp\"))\n", + "query_lookup = { x.get(\"compound_name\"): x for x in query_spectra }" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "reference_spectra = list(load_from_msp(\"../data/experimental/RECETOX_GC-EI_MS_20201028.msp\"))\n", + "reference_lookup = { x.get(\"compound_name\"): x for x in reference_spectra }" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "if not Path.exists(Path(\"mirrorplots\")):\n", + " Path.mkdir(\"mirrorplots\")\n", + "\n", + "for idx, row in scores.iterrows():\n", + " key_query:str = row[\"query\"]\n", + " key_ref:str = row[\"reference\"]\n", + "\n", + " query_spectrum = query_lookup.get(key_query)\n", + " reference_spectrum = reference_lookup.get(key_ref)\n", + "\n", + " if query_spectrum and reference_spectrum:\n", + " fig, ax = plt.subplots(figsize=(12, 4))\n", + " plot_spectra_mirror(query_spectrum, reference_spectrum, ax=ax, color_top=\"red\", color_bottom=\"blue\")\n", + "\n", + " label = key_query.replace(\"/\",\"-\")\n", + "\n", + " fig.savefig(f\"mirrorplots/{idx}_{label}.png\", bbox_inches='tight')\n", + " plt.close()\n", + " plt.clf()" + ] + } + ], + "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": "3.11.9" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/analysis/analysis_environment.yaml b/analysis/analysis_environment.yaml index ba48a80..726993f 100644 --- a/analysis/analysis_environment.yaml +++ b/analysis/analysis_environment.yaml @@ -7,12 +7,12 @@ dependencies: - bioconductor-metaboannotation - bioconductor-msbackendmsp - ipykernel -- matchms==0.23.1 +- matchms - nbformat - numba - pandas - plotly -- python==3.10 +- python - rdkit - seaborn - python-kaleido