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GNPS - In-depth analysis of molecular network based on liquid chromatography coupled with tandem mass spectrometry in natural products: importance of redundant nodes discovery

ABSTRACT: This dataset is used for the research work entitled "In-depth analysis of molecular network based on liquid chromatography coupled with tandem mass spectrometry in natural products: importance of redundant nodes discovery". It mainly consists of two parts: Discovery of redundant nodes and Reasons of redundant nodes. The Discovery of redundant nodes section includes MS/MS data of five different natural products with distinct compound structures, namely Ginseng Radix et Rhizoma (GR): GR-neg, Epimedii Folium (EF): EF-neg, Salviae Miltiorrhizae Radix et Rhizoma (SM): SM-neg, Bufonis Venenum (BV): BV-pos, and Aconiti Lateralis Radix Praeparata (AL): AL-pos. The Reasons of redundant nodes section includes MS/MS data of GR and EF at different sample concentrations, as well as BV at different mass spectrometry parameters, such as 1-fold, 2-fold, and 10-fold dilution of GR samples (GR-1x dilution, GR-2x dilution, GR-10x dilution), 1-fold, 2-fold, and 10-fold dilution of EF samples (EF-1x dilution, EF-2x dilution, and EF-10x dilution), BV at different capillary voltages (BV-capillary-1500V-(1-6), BV-capillary-1750V-(1-6), BV-capillary-2000V-(1-6), BV-capillary-2250V-(1-6), and BV-capillary-2500V-(1-6)), BV at different sample cone voltages (BV-SC-10V-(1-6), BV-SC-20V-(1-6), BV-SC-30V-(1-6), BV-SC-40V-(1-6), and BV-SC-50V-(1-6)), and BV at different desolvation temperatures (BV-DT-300-(1-6), BV-DT-400-(1-6), and BV-DT-500-(1-6)).

INSTRUMENT(S): SYNAPT G2-Si

ORGANISM(S): Aconiti Lateralis Radix Praeparata Ginseng Radix Et Rhizoma Salviae Miltiorrhizae Radix Et Rhizoma Bufonis Venenum Epimedii Folium

SUBMITTER: Yuhao Zhang

PROVIDER: MSV000094404 | GNPS | Mon Mar 25 23:15:00 GMT 2024

REPOSITORIES: GNPS

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Project description:Background: The microbiome is increasingly being linked to cancer risk. Little is known about the lung and oral cavity microbiomes in healthy smokers (SM), and even less for electronic cigarette (EC) users, compared healthy never-smokers (NS). Methods: In a cross-sectional pilot study of SM (N=8), EC users (N=10) and NS (N=10) saliva and bronchoscopy-collected bronchoalveolar lavage samples were collected. Bacteria species were identified through metatranscriptome profiling by RNA-sequencing to study associations with the lung and oral microbiome. Pairwise comparisons and linear modeling was assessed with false discovery rates <0.1. Results: Total bacterial load was similar for the SM, EC users and NS, and there was no differences in the bacterial diversity across groups. In the lung, there were 44 bacterial species that were statistically significantly different for SM/NS, 80% of which were decreased in the SM. There were 12 bacterial species that were different for SM/EC users, all of which were decreased, 10 of which were also identified in the SM/NS comparison. The 2 bacterial species unique to SM/EC comparison were Neisseria sp. KEM232 and Curvibacter sp. AEP1-3. From the top 5 decreased species in SM/EC, 3 were also identified in the SM/NS comparison (Neisseria elongata, Neisseria sicca, and Haemophilus parainfluenzae) and 2 of these were unique to the SM/EC comparison (Neisseria zoodegmatis and Ottowia sp. oral taxon 894). There were 8 species increased in SM compared to NS, none of which are known to be clinically significant. In the oral microbiome, 152 bacteria species were differentially abundant for the SM/NS analysis, and only 17 for the EC/NS comparison, all which were also present in SM/NS comparisons. There were 21 bacteria that were differentially abundant in both the lung and oral cavity for SM and NS, 95% also were decreased in the SM. Conclusion: Smoking and EC use do not appear to materially affect the lung microbiome, although differences are noted of unclear clinical significance. Most differentially abundant bacteria decreased, which may be due to a toxic effect of cigarette smoke, including a change in humidity or heating. Given the low number of overlapping oral and lung microbes, the oral microbiome does not appear to be a good surrogate for smoking-related effects in the lung.

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GNPS - In-depth analysis of molecular network based on liquid chromatography coupled with tandem mass spectrometry in natural products: importance of redundant nodes discovery

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