FragHub
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://zenodo.org/record/10837522
下载链接
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资源简介：
FragHub v1.2.4
Repository v8
INPUT_FILES downloaded in .mgf, .msp, .json or .csv)
https://systemsomicslab.github.io/compms/msdial/main.html#MS
https://github.com/MassBank/MassBank-data/releases/tag/2024.11
https://mona.fiehnlab.ucdavis.edu/downloads
https://external.gnps2.org/gnpslibrary
https://www.metaboanalyst.ca/docs/Databases.xhtml
https://zenodo.org/records/8287341
https://zenodo.org/records/13911806
OUTPUT_FILES available in .csv, .json or .msp
Integration results:
===================== PARAMETERS =====================
normalize_intensity: ON
remove_peak_above_precursormz: ON
check_minimum_peak_requiered: ON
n_peaks: 3.0
reduce_peak_list: ON
max_peaks: 500.0
remove_spectrum_under_entropy_score: OFF
entropy_score_value: 0.5
keep_mz_in_range: ON
from_mz: 50.0
to_mz: 2000.0
check_minimum_of_high_peaks_requiered: ON
intensity_percent: 5
no_peaks: 2
reset_updates: NO
======================= FILTERED OUT =======================
No peaks list: 0
No smiles, no inchi, no inchikey: 123401
No precursor mz: 9898
No or bad adduct: 4315818
Low entropy score: 0
Minimum peaks not required: 159243
All peaks above precursor mz: 3502
No peaks in mz range: 1006
Minimum high peaks not required: 93163
================== SPECTRUM NUMBER ==================
POS LC Exp: 1056998
NEG LC Exp: 389093
POS LC InSilico: 233623
NEG LC InSilico: 228443
POS GC Exp: 46
NEG GC Exp: 0
POS GC InSilico: 1
NEG GC InSilico: 0
Total: 1908204
================= UNIQUE INCHIKEYS ==================
POS LC Exp: 138374
NEG LC Exp: 80992
POS LC InSilico: 109085
NEG LC InSilico: 105233
POS GC Exp: 43
NEG GC Exp: 0
POS GC InSilico: 1
NEG GC InSilico: 0
TOTAL Unique InChIKeys: 304124
创建时间：
2025-01-29
