Processing of instrumental files acquired during untargeted metabolomics and lipidomics analyses represents a challenging task. It is estimated that only 20 percent of signals (features) collected during untargeted liquid chromatography–mass spectrometry (LC–MS) methods can be annotated. MS-DIAL represents user-friendly, open-access software for processing untargeted metabolomics and lipidomics instrumental files. The latest version contains an atlas (database) for 117 lipid subclasses with predicted retention times, tandem mass spectrometry spectra (MS/MS), and collision cross sections (CCS) for annotation of complex lipids in biological samples. Using MS-DIAL 4, a higher number of annotated complex lipids in biological samples is achieved compared to other software programs in this field permitting more meaningful data interpretation.

H. Tsugawa, K. Ikeda, M. Takahashi, A. Satoh, Y. Mori, H. Uchino, N. Okahashi, Y. Yamada, I. Tada, P. Bonini, Y. Higashi, Y. Okazaki, Z. Zhou, Z.-J. Zhu, J. Koelmel, T. Cajka, O. Fiehn, K. Saito, M. Arita, M. Arita: A lipidome atlas in MS-DIAL 4. Nature Biotechnology 38 (2020) 1159–1163. IF = 36.558 DOI