Dataset used in "Deamidation analysis of Therapeutic Drugs using Matrix-assisted Laser Desorption Ionization Mass Spectrometry and A Novel Algorithm QuanDA"

Overview

Theoretical MALDI spectra of peptides, both before and after deamidation, are crucial for the analysis of real samples. QuanDA is a method utilizing non-negative least squares to calculate the percentage of deamidation during the aging process of standard peptides and therapeutic drugs.

Dataset Description

The `data` directory contains example datasets specifically designed for analyzing peptide deamidation:

D.txt: Simulated spectra of the pure synthetic peptide Pep-D.

N.txt: Simulated spectra of the pure synthetic peptide Pep-N.

Asn2Asp18: Contains 10 measurements from a sample comprising 10% Pep-N and 90% Pep-D.

Asn18Asp2: Comprises 10 measurements from a sample with 90% Pep-N and 10% Pep-D.

Peptide Sequences: Pep-N: YTHQGLSSPVTKSFNRGE; Pep-D: YTHQGLSSPVTKSFDRGE

These synthetic peptides are utilized to investigate deamidation behavior.

Somatostatin Dataset: Contains data from actual samples analyzed over 0-13 days under physiological conditions (pH 7.4, 37°C) and storage conditions (pH 4, 4°C). This dataset includes theoretical values before and after deamidation.