MassHunter Workstation Data acquisition software (Agilent Technologies) was used to operate the instrumentation. Data were processed using MassHunter Qualitative Analysis software (Agilent Technologies). Compounds unique to treatment animals were extracted from the raw data using the Molecular Feature Extraction (MFE) algorithm in MassHunter Qualitative Analysis software. The samples were processed using MassProfiler software (Agilent Technologies), and compound identification was performed by matching exact mass determinations, with the exact mass listed in our custom 8:2 FTOH and 8:2 diPAP Personal Metabolite Database (Table S.1 ) and Molecular Formula Generation software (Agilent Technologies). Statistical analysis was performed with Graph Pad Prism software (version 4.0, GraphPad Software Inc., San Diego, CA). For statistical analysis, the results were assumed to follow a normal distribution based on the results of a Shapiro–Wilk normality test (Table S.5 ); a Mann–Whitney test was performed for the analysis of concentration in human serum with respect to race, age, and gender. Values below the limit of quantification (LOQ) were replaced with LOQ/√2. Statistical significance was considered to be p < 0.05.
Molecular formula generation software
Manufactured by Agilent Technologies
Sourced in United States
Molecular Formula Generation software is a specialized tool designed to assist researchers in the field of chemistry. It provides the core function of generating molecular formulas based on the input of elemental composition data or other relevant information. The software's primary purpose is to facilitate the identification and analysis of chemical compounds, a crucial step in various research and development processes.
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Lab products found in correlation
Mass profiler software, by Agilent Technologies (1 mentions)
Masshunter workstation data acquisition software, by Agilent Technologies (1 mentions)
Prism software, by GraphPad (1 mentions)
Masshunter qualitative analysis software, by Agilent Technologies (1 mentions)
Masshunter, by Agilent Technologies (1 mentions)
2 protocols using molecular formula generation software
1
Quantification of 8:2 FTOH and 8:2 diPAP Metabolites
2
Metabolomic Analysis Using MassHunter
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A molecular feature extraction algorithm (MassHunter, Agilent Technologies, Santa Clara, CA, USA) was used to extract information about the metabolites of interest from the raw data. In addition to the time-aligned ion characteristics, the algorithm also provided the monoisotopic neutral mass, retention time, and ion abundance. GeneSpring-MS was used to analyse and visualise the patterns of the MassHunter data matrices. Clustering and correlation analyses were performed using orthogonal partial least squares discriminant analysis (OPLS-DA). ANOVA with Tukey’s HSD correction was used to compare the relative concentrations of the metabolites. Multivariate data analysis and representation were performed with the same software. The METLIN, Human Metabolome Database (HMDB), and KEGG databases were searched for accurate masses of characteristics that differed significantly between the test and control groups. The Metabolite Database and Molecular Formula Generation Software (Agilent Technologies, Santa Clara, CA, USA) were used to predict compounds.
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