Man pages for michaelwitting/lipidomicsUtils
Utility functions for lipidomics
| adduct_rules | Create list with all adduct calculation rules (all rules)... |
| adduct_rules_neg | Create list with all adduct calculation rules (negative ion... |
| adduct_rules_pos | Create list with all adduct calculation rules (positive... |
| calc_adduct_mass | Calculate adduct mass from neutral exact mass This function... |
| calc_intact_acyl_formula | Calculation of acyl, alkyl or alkenyl formula (intact fatty... |
| calc_intact_acyl_mass | Calculation of acyl, alkyl or alkenyl mass (intact fatty acid... |
| calc_lipid_mass | Calculation of mass of intact lipids This function calcluates... |
| calc_lipid_masses | Calculation of mass of intact lipids This function calcluates... |
| calc_neutral_mass | Calculate neutral exact mass from adduct m/z This function... |
| calc_residue_acyl_formula | Calculation of acyl, alkyl or alkenyl formula (residue fatty... |
| calc_residue_acyl_mass | Calculation of acyl, alkyl or alkenyl mass (residue fatty... |
| calc_sphingoid_formula | Calculation of sphingoid formula This function calculates the... |
| calc_sphingoid_mass | Calculation of sphingoid mass This function calculates the... |
| contains_formula | Check if one formula is contained in another This function... |
| create_ion_formula | Create ion formula from neutral formula and adduct This... |
| dot-acyl_formula | Private function for calculation of intact acyl formula |
| dot-alkenyl_formula | Private function for calculation of intact alkenyl formula |
| dot-alkyl_formula | Private function for calculation of intact alkyl formula |
| dot-get_fa_species_level | Private function to generate species level shorthand |
| dot-get_gl_acyl_level | Private function |
| dot-get_gl_position_level | Private function |
| dot-get_gl_species_level | Private function |
| dot-get_gp_acyl_level | Private function |
| dot-get_gp_position_level | Private function |
| dot-get_gp_species_level | Private function |
| dot-get_sph_position_level | Private function |
| dot-get_sph_species_level | Private function |
| formula_addition | add two chemical formula This function add one formula to... |
| formula_subtraction | subtract two chemical formula This function subtracts one... |
| formula_to_list | Parse a chemical formula into a named list This function... |
| get_adduct_names | Return current adduct naming This function returns either all... |
| get_amino_groups | Get all amino groups This function returns all amino groups... |
| get_amino_number | Get number of keto groups This function returns the number of... |
| get_bond_number | Get number of Double Bonds This function returns the number... |
| get_carbon_number | Get number of carbons This function returns the number of... |
| get_double_bonds | Get all double bonds This function returns all double bonds... |
| get_fa_biggid | Generation of a BiGG like ID for an acyl based shorthand... |
| get_fa_shorthand | Generation of different shorthand notation level This... |
| get_gl_shorthand | Generation of different shorthand notation level This... |
| get_gp_shorthand | Generation of different shorthand notation level This... |
| get_hydroxy_groups | Get all hydroxy groups This function returns all hydroxy... |
| get_hydroxy_number | Get number of hydroxy groups This function returns the number... |
| get_keto_groups | Get all keto groups This function returns all keto groups in... |
| get_keto_number | Get number of keto groups This function returns the number of... |
| get_lipid_category | Determine the lipid category This function determines the... |
| get_lipid_mainclass | Determine the lipid main class This function determines the... |
| get_lipid_subclass | Determine the lipid sub class This function determines the... |
| get_methyl_branches | Get all methyl branches This function returns all methyl... |
| get_peroxy_groups | Get all peroxy groups This function returns all peroxy groups... |
| get_peroxy_number | Get number of peroxy groups This function returns the number... |
| get_sph_shorthand | Generation of different shorthand notation level This... |
| inchikey_to_swissid_exact | Search for SwissLipids ID from InChIKey (exact) This function... |
| inchikey_to_swissid_nocharge | Search for SwissLipids ID from InChIKey (ignoring charge... |
| inchikey_to_swissid_structure | Search for SwissLipids ID from InChIKey (only atom... |
| isolate_fatty_acyls | Get all fatty acyls, alkyls and alkenyls This functions... |
| isolate_radyls | Get all fatty acyls, alkyls and alkenyls This functions... |
| isolate_sphingoid_base | Get all sphingoid bases This functions isolates all sphingoid... |
| isolate_sphingoids | Get all sphingoid bases This functions isolates all sphingoid... |
| list_to_formula | Create chemical formula from parsed list This function... |
| standardize_formula | Create chemical formula from parsed list This function... |
