importMSP: Import MSP files to R

In erah: Automated Spectral Deconvolution, Alignment, and Metabolite Identification in GC/MS-Based Untargeted Metabolomics

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 May 11, 2021, 9:11 a.m.