importMSP: Import MSP files to R

View source: R/MSimport.R

importMSPR Documentation

Import MSP files to R

Description

Import MS libraries in MSP format to eRah DB format.

Usage

importMSP(filename, DB.name, DB.version, DB.info)

Arguments

filename

The filepath containing the MSP library file.

DB.name

The name of the database (each user may chose its own name)

DB.version

The version of the database (each user may chose its own version)

DB.info

Some info about the database for further reference

Details

The MSP input file should look like:

—–

Name: Metabolite_name

Formula: H2O

MW: 666

ExactMass: 666.266106

CAS#: 11-22-3

DB#: 1

Comments: Metabolite_name reference standard

Num Peaks: XX

53 1; 54 2; 55 5; 56 2; 57 2;

58 14; 59 18; 60 1000; 61 2; 67 1;

Name: Metabolite_name_2

Formula: H2O2

MW: 999

ExactMass: 999.266106

CAS#: 22-33-4

DB#: 2

Comments: Metabolite_name_"" reference standard

Num Peaks: XX

66 10; 67 1000; 155 560; 156 800; 157 2;

158 14; 159 1; 160 100; 161 2; 167 1;

——-

OR

—–

Name: Metabolite_name

Formula: H2O

MW: 666

ExactMass: 666.266106

CASNO: 11-22-3

DB#: 1

Comment: Metabolite_name reference standard

Num peaks: XX

53 1

54 2

55 5

Name: Metabolite_name_2

Formula: H2O2

MW: 999

ExactMass: 999.266106

CASNO: 22-33-4

DB#: 2

Comment: Metabolite_name_"" reference standard

Num Peaks: XX

66 10

67 1000

155 560

——-

Or combinations of both.

For more details, please see the eRah manual.


erah documentation built on June 22, 2024, 11:01 a.m.