LAtools: A data analysis package for the reproducible reduction of LA-ICPMS data

Oscar Branson, Jennifer S. Fehrenbacher, Lael Vetter, Aleksey Y. Sadekov, Stephen M. Eggins, Howard J. Spero

Research output: Contribution to journalArticle

Abstract

Laser Ablation Inductively Coupled Plasma Mass Spectrometry (LA-ICPMS) is an increasingly popular analytical technique, that is able to provide spatially resolved, minimally destructive analyses of heterogeneous materials. The data produced by this technique are inherently complex, and require extensive processing and subjective expert interpretation to produce useful compositional data. At present, laboratories employ diverse protocols for data processing, and the reporting of these protocols is usually insufficient to allow data processing to be independently replicated, rendering the resulting data untraceable. Importantly, different expert users can obtain significantly different results from the same raw data using nominally identical processing workflows, depending on how ‘contaminants’ are identified and excluded, and which regions of signal are selected as representative of the composition of the sample. The irreproducibility of LA-ICPMS is a significant problem for the technique, but the complexity of the raw data has been a major hindrance to developing traceable data processing workflows. Here, we present LAtools – a free, open-source Python package for LA-ICPMS data processing designed with reproducibility at its core. The software performs basic data processing with similar efficacy to existing software, and brings a number of new data selection algorithms to facilitate reproducible reduction of LA-ICPMS data. We discuss the key advances of LAtools, and compare its output to trace metal analysis of marine CaCO3 (foraminifera) processed both manually and with Iolite, and to manually processed trace element data from zircon grains.

Original languageEnglish
Pages (from-to)83-95
Number of pages13
JournalChemical Geology
Volume504
Early online date9 Nov 2018
DOIs
Publication statusPublished - 20 Jan 2019

Fingerprint

Inductively coupled plasma mass spectrometry
Laser ablation
ablation
mass spectrometry
laser
plasma
Metal analysis
Trace Elements
Processing
software
data analysis
Impurities
foraminifera
trace metal
analytical method
zircon
Chemical analysis
trace element
pollutant

Cite this

Branson, Oscar ; Fehrenbacher, Jennifer S. ; Vetter, Lael ; Sadekov, Aleksey Y. ; Eggins, Stephen M. ; Spero, Howard J. / LAtools : A data analysis package for the reproducible reduction of LA-ICPMS data. In: Chemical Geology. 2019 ; Vol. 504. pp. 83-95.
@article{67dbad2af9954a54bd3506d5393aa9f3,
title = "LAtools: A data analysis package for the reproducible reduction of LA-ICPMS data",
abstract = "Laser Ablation Inductively Coupled Plasma Mass Spectrometry (LA-ICPMS) is an increasingly popular analytical technique, that is able to provide spatially resolved, minimally destructive analyses of heterogeneous materials. The data produced by this technique are inherently complex, and require extensive processing and subjective expert interpretation to produce useful compositional data. At present, laboratories employ diverse protocols for data processing, and the reporting of these protocols is usually insufficient to allow data processing to be independently replicated, rendering the resulting data untraceable. Importantly, different expert users can obtain significantly different results from the same raw data using nominally identical processing workflows, depending on how ‘contaminants’ are identified and excluded, and which regions of signal are selected as representative of the composition of the sample. The irreproducibility of LA-ICPMS is a significant problem for the technique, but the complexity of the raw data has been a major hindrance to developing traceable data processing workflows. Here, we present LAtools – a free, open-source Python package for LA-ICPMS data processing designed with reproducibility at its core. The software performs basic data processing with similar efficacy to existing software, and brings a number of new data selection algorithms to facilitate reproducible reduction of LA-ICPMS data. We discuss the key advances of LAtools, and compare its output to trace metal analysis of marine CaCO3 (foraminifera) processed both manually and with Iolite, and to manually processed trace element data from zircon grains.",
keywords = "Data processing, Geochemistry, Laser ablation",
author = "Oscar Branson and Fehrenbacher, {Jennifer S.} and Lael Vetter and Sadekov, {Aleksey Y.} and Eggins, {Stephen M.} and Spero, {Howard J.}",
year = "2019",
month = "1",
day = "20",
doi = "10.1016/j.chemgeo.2018.10.029",
language = "English",
volume = "504",
pages = "83--95",
journal = "Chemical Geology",
issn = "0009-2541",
publisher = "Pergamon",

}

LAtools : A data analysis package for the reproducible reduction of LA-ICPMS data. / Branson, Oscar; Fehrenbacher, Jennifer S.; Vetter, Lael; Sadekov, Aleksey Y.; Eggins, Stephen M.; Spero, Howard J.

In: Chemical Geology, Vol. 504, 20.01.2019, p. 83-95.

Research output: Contribution to journalArticle

TY - JOUR

T1 - LAtools

T2 - A data analysis package for the reproducible reduction of LA-ICPMS data

AU - Branson, Oscar

AU - Fehrenbacher, Jennifer S.

AU - Vetter, Lael

AU - Sadekov, Aleksey Y.

AU - Eggins, Stephen M.

AU - Spero, Howard J.

PY - 2019/1/20

Y1 - 2019/1/20

N2 - Laser Ablation Inductively Coupled Plasma Mass Spectrometry (LA-ICPMS) is an increasingly popular analytical technique, that is able to provide spatially resolved, minimally destructive analyses of heterogeneous materials. The data produced by this technique are inherently complex, and require extensive processing and subjective expert interpretation to produce useful compositional data. At present, laboratories employ diverse protocols for data processing, and the reporting of these protocols is usually insufficient to allow data processing to be independently replicated, rendering the resulting data untraceable. Importantly, different expert users can obtain significantly different results from the same raw data using nominally identical processing workflows, depending on how ‘contaminants’ are identified and excluded, and which regions of signal are selected as representative of the composition of the sample. The irreproducibility of LA-ICPMS is a significant problem for the technique, but the complexity of the raw data has been a major hindrance to developing traceable data processing workflows. Here, we present LAtools – a free, open-source Python package for LA-ICPMS data processing designed with reproducibility at its core. The software performs basic data processing with similar efficacy to existing software, and brings a number of new data selection algorithms to facilitate reproducible reduction of LA-ICPMS data. We discuss the key advances of LAtools, and compare its output to trace metal analysis of marine CaCO3 (foraminifera) processed both manually and with Iolite, and to manually processed trace element data from zircon grains.

AB - Laser Ablation Inductively Coupled Plasma Mass Spectrometry (LA-ICPMS) is an increasingly popular analytical technique, that is able to provide spatially resolved, minimally destructive analyses of heterogeneous materials. The data produced by this technique are inherently complex, and require extensive processing and subjective expert interpretation to produce useful compositional data. At present, laboratories employ diverse protocols for data processing, and the reporting of these protocols is usually insufficient to allow data processing to be independently replicated, rendering the resulting data untraceable. Importantly, different expert users can obtain significantly different results from the same raw data using nominally identical processing workflows, depending on how ‘contaminants’ are identified and excluded, and which regions of signal are selected as representative of the composition of the sample. The irreproducibility of LA-ICPMS is a significant problem for the technique, but the complexity of the raw data has been a major hindrance to developing traceable data processing workflows. Here, we present LAtools – a free, open-source Python package for LA-ICPMS data processing designed with reproducibility at its core. The software performs basic data processing with similar efficacy to existing software, and brings a number of new data selection algorithms to facilitate reproducible reduction of LA-ICPMS data. We discuss the key advances of LAtools, and compare its output to trace metal analysis of marine CaCO3 (foraminifera) processed both manually and with Iolite, and to manually processed trace element data from zircon grains.

KW - Data processing

KW - Geochemistry

KW - Laser ablation

UR - http://www.scopus.com/inward/record.url?scp=85058046701&partnerID=8YFLogxK

U2 - 10.1016/j.chemgeo.2018.10.029

DO - 10.1016/j.chemgeo.2018.10.029

M3 - Article

VL - 504

SP - 83

EP - 95

JO - Chemical Geology

JF - Chemical Geology

SN - 0009-2541

ER -