TY - JOUR
T1 - Formulae Differences Commence a Database for Interlaboratory Studies of Natural Organic Matter
AU - Sarycheva, Anastasia
AU - Perminova, Irina V.
AU - Nikolaev, Evgeny N.
AU - Zherebker, Alexander
N1 - Funding Information:
This work was supported by Russian Science Foundation grant 21-47-04405. The authors thank Dr. Natalya A. Kulikova (Lomonosov MSU) for providing soil dissolved organic matter (SDOM) samples and Prof. Patrick Hatcher (Old Dominion University) for FTICR-MS analysis of CHA sample. The authors are grateful to Dr. Oliver Lechtenfeld (Helmholtz-Center for Environmental Research) for his valuable comments on the manuscript. The authors thank Dmitry Solovyev for his insights and support.
Publisher Copyright:
© 2023 American Chemical Society.
PY - 2023/4/18
Y1 - 2023/4/18
N2 - Direct comparison of high-resolution mass spectrometry (HRMS) data acquired with different instrumentation or parameters remains problematic as the derived lists of molecular species via HRMS, even for the same sample, appear distinct. This inconsistency is caused by inherent inaccuracies associated with instrumental limitations and sample conditions. Hence, experimental data may not reflect a corresponding sample. We propose a method that classifies HRMS data based on the differences in the number of elements between each pair of molecular formulae within the formulae list to preserve the essence of the given sample. The novel metric, formulae difference chains expected length (FDCEL), allowed for comparing and classifying samples measured by different instruments. We also demonstrate a web application and a prototype for a uniform database for HRMS data serving as a benchmark for future biogeochemical and environmental applications. FDCEL metric was successfully employed for both spectrum quality control and examination of samples of various nature.
AB - Direct comparison of high-resolution mass spectrometry (HRMS) data acquired with different instrumentation or parameters remains problematic as the derived lists of molecular species via HRMS, even for the same sample, appear distinct. This inconsistency is caused by inherent inaccuracies associated with instrumental limitations and sample conditions. Hence, experimental data may not reflect a corresponding sample. We propose a method that classifies HRMS data based on the differences in the number of elements between each pair of molecular formulae within the formulae list to preserve the essence of the given sample. The novel metric, formulae difference chains expected length (FDCEL), allowed for comparing and classifying samples measured by different instruments. We also demonstrate a web application and a prototype for a uniform database for HRMS data serving as a benchmark for future biogeochemical and environmental applications. FDCEL metric was successfully employed for both spectrum quality control and examination of samples of various nature.
KW - database
KW - Fourier transform ion cyclotron mass spectrometry
KW - high-resolution mass spectrometry
KW - interlaboratory comparison
KW - molecular formulae
KW - molecular networks
KW - NOM
KW - reproducibility
UR - http://www.scopus.com/inward/record.url?scp=85152128354&partnerID=8YFLogxK
U2 - 10.1021/acs.est.2c08002
DO - 10.1021/acs.est.2c08002
M3 - Article
C2 - 37018345
AN - SCOPUS:85152128354
SN - 0013-936X
VL - 57
SP - 6238
EP - 6247
JO - Environmental Science and Technology
JF - Environmental Science and Technology
IS - 15
ER -