metabolite-pathway-association-mapping
Summary
Transform individual metabolite identifiers (names or masses) into a standardized metabolite-pathway association table that maps each metabolite to one or more canonical metabolic pathways. This is a prerequisite step for pathway-level analysis in personalized metabolomics studies.
When to use
You have a list of metabolite names or identifiers detected in your samples and need to assign them to known metabolic pathways before computing pathway dysregulation scores, performing pathway-level machine learning, or conducting metabolite-pathway regression analysis.
When NOT to use
- Your metabolites are already pre-mapped to pathways in a curated database and require no conversion.
- You are working with a non-standard organism or custom metabolite nomenclature not covered by Lilikoi's embedded or linked databases.
- Your analysis goal is sample-level classification or prognosis without pathway-level aggregation; metabolite-level features may suffice.
Inputs
- List or vector of metabolite names (string identifiers)
- Sample metabolite abundance data (optional, for validation context)
Outputs
- Metabolite-pathway association table (rows: metabolites; columns: pathway assignments)
- Standardized metabolite identifiers (e.g., HMDB IDs)
How to apply
Use Lilikoi's lilikoi.MetaTOpathway function to convert metabolite names to standardized identifiers (such as HMDB IDs) and retrieve their pathway assignments from a curated metabolite-pathway database. The function outputs a table with metabolite identifiers as rows and pathway annotations as columns (or a lookup structure). This association table becomes the reference used downstream by lilikoi.PDSfun (for dysregulation scoring), lilikoi.meta_path (for regression), and lilikoi.KEGGplot (for visualization). The conversion ensures consistency across the analysis pipeline and enables aggregation of metabolite-level measurements into pathway-level features.
Related tools
- Lilikoi v2.0 (R package providing lilikoi.MetaTOpathway function for metabolite name-to-pathway conversion and lilikoi.PDSfun for downstream pathway dysregulation scoring) — https://github.com/lanagarmire/lilikoi2
- R (Programming environment in which Lilikoi v2.0 executes the metabolite-pathway mapping workflow)
- HMDB (Human Metabolome Database) (Referenced database providing standardized metabolite identifiers and pathway annotations used by lilikoi.MetaTOpathway)
Examples
convertResults=lilikoi.MetaTOpathway('name'); Metabolite_pathway_table = convertResults$table; head(Metabolite_pathway_table)
Evaluation signals
- Output table has no null or unmapped metabolites; all input metabolite names resolve to standardized identifiers (e.g., HMDB IDs).
- Pathway annotations are non-empty for >95% of metabolites; the table is sparse but complete (no column of all zeros).
- Downstream lilikoi.PDSfun executes without errors, confirming that the table structure and metabolite identifiers are compatible.
- Spot-check: manually verify that 2–3 known metabolites (e.g., glucose, pyruvate, lactate) are assigned to expected pathways (e.g., Glycolysis, TCA cycle).
- Table dimensions are consistent with input metabolite count and the expected size of the organism's metabolic network (e.g., hundreds of metabolites × dozens of pathways for human data).
Limitations
- Lilikoi's metabolite name conversion is limited to metabolites in curated pathway databases (primarily human metabolism); rare, novel, or organism-specific metabolites may not be mapped.
- Metabolite name ambiguity (e.g., common chemical names vs. IUPAC nomenclature) can lead to incorrect or missed mappings; standardized nomenclature (e.g., HMDB IDs) is recommended as input.
- The association table is static at the time of analysis; updates to pathway annotations or database content do not propagate automatically.
Evidence
- [readme] Transform the metabolite names to the HMDB ids using Lilikoi MetaTOpathway function: "Transform the metabolite names to the HMDB ids using Lilikoi MetaTOpathway function"
- [other] For each pathway, extract the subset of metabolites assigned to that pathway.: "For each pathway, extract the subset of metabolites assigned to that pathway."
- [intro] Lilikoi v2 supports data preprocessing, exploratory analysis, pathway visualization and metabolite-pathway regression: "Lilikoi v2 supports data preprocessing, exploratory analysis, pathway visualization and metabolite-pathway regression."
- [other] Organize scores into a matrix with samples as rows and pathways as columns, generating the PDSmatrix output.: "Organize scores into a matrix with samples as rows and pathways as columns"
1---2name: metabolite-pathway-association-mapping3description: Use when you have a list of metabolite names or identifiers detected in your samples and need to assign them to known metabolic pathways before computing pathway dysregulation scores, performing pathway-level machine learning, or conducting metabolite-pathway regression analysis.4license: CC-BY-4.05---67# metabolite-pathway-association-mapping89## Summary1011Transform individual metabolite identifiers (names or masses) into a standardized metabolite-pathway association table that maps each metabolite to one or more canonical metabolic pathways. This is a prerequisite step for pathway-level analysis in personalized metabolomics studies.1213## When to use1415You have a list of metabolite names or identifiers detected in your samples and need to assign them to known metabolic pathways before computing pathway dysregulation scores, performing pathway-level machine learning, or conducting metabolite-pathway regression analysis.1617## When NOT to use1819- Your metabolites are already pre-mapped to pathways in a curated database and require no conversion.20- You are working with a non-standard organism or custom metabolite nomenclature not covered by Lilikoi's embedded or linked databases.21- Your analysis goal is sample-level classification or prognosis without pathway-level aggregation; metabolite-level features may suffice.2223## Inputs2425- List or vector of metabolite names (string identifiers)26- Sample metabolite abundance data (optional, for validation context)2728## Outputs2930- Metabolite-pathway association table (rows: metabolites; columns: pathway assignments)31- Standardized metabolite identifiers (e.g., HMDB IDs)3233## How to apply3435Use Lilikoi's lilikoi.MetaTOpathway function to convert metabolite names to standardized identifiers (such as HMDB IDs) and retrieve their pathway assignments from a curated metabolite-pathway database. The function outputs a table with metabolite identifiers as rows and pathway annotations as columns (or a lookup structure). This association table becomes the reference used downstream by lilikoi.PDSfun (for dysregulation scoring), lilikoi.meta_path (for regression), and lilikoi.KEGGplot (for visualization). The conversion ensures consistency across the analysis pipeline and enables aggregation of metabolite-level measurements into pathway-level features.3637## Related tools3839- **Lilikoi v2.0** (R package providing lilikoi.MetaTOpathway function for metabolite name-to-pathway conversion and lilikoi.PDSfun for downstream pathway dysregulation scoring) — https://github.com/lanagarmire/lilikoi240- **R** (Programming environment in which Lilikoi v2.0 executes the metabolite-pathway mapping workflow)41- **HMDB (Human Metabolome Database)** (Referenced database providing standardized metabolite identifiers and pathway annotations used by lilikoi.MetaTOpathway)4243## Examples4445```46convertResults=lilikoi.MetaTOpathway('name'); Metabolite_pathway_table = convertResults$table; head(Metabolite_pathway_table)47```4849## Evaluation signals5051- Output table has no null or unmapped metabolites; all input metabolite names resolve to standardized identifiers (e.g., HMDB IDs).52- Pathway annotations are non-empty for >95% of metabolites; the table is sparse but complete (no column of all zeros).53- Downstream lilikoi.PDSfun executes without errors, confirming that the table structure and metabolite identifiers are compatible.54- Spot-check: manually verify that 2–3 known metabolites (e.g., glucose, pyruvate, lactate) are assigned to expected pathways (e.g., Glycolysis, TCA cycle).55- Table dimensions are consistent with input metabolite count and the expected size of the organism's metabolic network (e.g., hundreds of metabolites × dozens of pathways for human data).5657## Limitations5859- Lilikoi's metabolite name conversion is limited to metabolites in curated pathway databases (primarily human metabolism); rare, novel, or organism-specific metabolites may not be mapped.60- Metabolite name ambiguity (e.g., common chemical names vs. IUPAC nomenclature) can lead to incorrect or missed mappings; standardized nomenclature (e.g., HMDB IDs) is recommended as input.61- The association table is static at the time of analysis; updates to pathway annotations or database content do not propagate automatically.6263## Evidence6465- [readme] Transform the metabolite names to the HMDB ids using Lilikoi MetaTOpathway function: "Transform the metabolite names to the HMDB ids using Lilikoi MetaTOpathway function"66- [other] For each pathway, extract the subset of metabolites assigned to that pathway.: "For each pathway, extract the subset of metabolites assigned to that pathway."67- [intro] Lilikoi v2 supports data preprocessing, exploratory analysis, pathway visualization and metabolite-pathway regression: "Lilikoi v2 supports data preprocessing, exploratory analysis, pathway visualization and metabolite-pathway regression."68- [other] Organize scores into a matrix with samples as rows and pathways as columns, generating the PDSmatrix output.: "Organize scores into a matrix with samples as rows and pathways as columns"
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