Comparison of two partial least squares-discriminant analysis algorithms for identifying geological samples with the ChemCam laser-induced breakdown spectroscopy instrument

Ann M. Ollila; Jeremie Lasue; Horton E. Newsom; Rosalie A. Multari; Roger C. Wiens; Samuel M. Clegg

doi:10.1364/AO.51.00B130

Applied Optics
Vol. 51,
Issue 7,
pp. B130-B142
(2012)
•https://doi.org/10.1364/AO.51.00B130

Comparison of two partial least squares-discriminant analysis algorithms for identifying geological samples with the ChemCam laser-induced breakdown spectroscopy instrument

Ann M. Ollila, Jeremie Lasue, Horton E. Newsom, Rosalie A. Multari, Roger C. Wiens, and Samuel M. Clegg

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Ann M. Ollila, Jeremie Lasue, Horton E. Newsom, Rosalie A. Multari, Roger C. Wiens, and Samuel M. Clegg, "Comparison of two partial least squares-discriminant analysis algorithms for identifying geological samples with the ChemCam laser-induced breakdown spectroscopy instrument," Appl. Opt. 51, B130-B142 (2012)

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Abstract

ChemCam, a laser-induced breakdown spectroscopy (LIBS) instrument on the Mars Science Laboratory rover, will analyze the chemistry of the martian surface beginning in 2012. Prior to integration on the rover, the ChemCam instrument collected data on a variety of rock types to provide a training set for analysis of data from Mars. Models based on calibration data can be used to classify rocks via multivariate statistical techniques such as partial least squares-discriminant analysis (PLS-DA). In this study, we employ a version of PLS-DA in which modeling is applied in a defined classification flow to a variety of geological materials and compare the results with the traditional PLS-DA technique. Results show that the modified algorithm is more effective at classifying samples.

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ID	Sample Descriptiona	Major Elementsb ( $> 3 ox wt. %$ )	Sourcec
AGV2	Trachy-andesite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, ${Na}_{2} O$	BSI
JA2	Andesite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , MgO, CaO, ${Fe}_{2} O_{3}$ , ${Na}_{2} O$	BSI
GBW07104	Andesite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, ${Na}_{2} O$ , ${CO}_{2}$	BSI
BHVO2	Basalt	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, MgO, ${Na}_{2} O$	BSI
BIR1	Basalt	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , CaO, ${Fe}_{2} O_{3}$ , MgO	BSI
MO12	Basalt	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, MgO, ${Na}_{2} O$	BSI
VH49	Basalt	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , MgO, CaO, ${Fe}_{2} O_{3}$	MDD
BWQC1	Basaltic-andesite	${SiO}_{2}$ , ${Fe}_{2} O_{3}$ , ${Al}_{2} O_{3}$ , CaO, ${Na}_{2} O$	MDD
JB2	Basaltic-andesite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, MgO	BSI
BCR2	Basaltic-andesite	${SiO}_{2}$ , ${Fe}_{2} O_{3}$ , ${Al}_{2} O_{3}$ , CaO, MgO, ${Na}_{2} O$	BSI
BEN	Foidite	${SiO}_{2}$ , CaO, MgO, ${Fe}_{2} O_{3}$ , ${Al}_{2} O_{3}$ , ${Na}_{2} O$	BSI
Cadillac	Rhyolite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Na}_{2} O$ , $K_{2} O$ , ${Fe}_{2} O_{3}$	MDD
JR1	Rhyolite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , $K_{2} O$ , ${Na}_{2} O$	BSI
VH1	Rhyolite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , $K_{2} O$ , ${Na}_{2} O$ , ${Fe}_{2} O_{3}$	MDD
Trond	Rhyolite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Na}_{2} O$	MDD
BT2	Trachy-basalt	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, MgO, ${Na}_{2} O$	BSI
Grano	Trachy-basalt	${SiO}_{2}$ , ${Fe}_{2} O_{3}$ , ${Al}_{2} O_{3}$ , CaO, MgO, ${Na}_{2} O$ , ${TiO}_{2}$	MDD
GBW07105	Tephrite/basanite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, MgO, ${Na}_{2} O$	BSI
GBW07110	Trachy-dacite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , $K_{2} O$ , ${Fe}_{2} O_{3}$ , ${Na}_{2} O$	BSI
GSR2	Dacite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , CaO, ${Fe}_{2} O_{3}$ , ${Na}_{2} O$ , ${CO}_{2}$	BSI
JA1	Dacite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, ${Na}_{2} O$	BSI
MSHA	Dacite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , CaO, ${Na}_{2} O$ , ${Fe}_{2} O_{3}$	MDD
M6	Picrobasalt	${Al}_{2} O_{3}$ , MgO, ${Fe}_{2} O_{3}$ , ${TiO}_{2}$ , CaO	MDD
MO14	Mg/Fe Olivine-rich	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, MgO	BSI
DH4912	Fe Olivine-rich	MgO, ${SiO}_{2}$ , ${Fe}_{2} O_{3}$	BSI
UNSZK	Feldspar-rich	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Na}_{2} O$ , $K_{2} O$	BSI
NAU2	Nontronite-rich	${SiO}_{2}$ , ${Fe}_{2} O_{3}$ , H, ${Al}_{2} O_{3}$	CMS
NBS98A	Kaolinite-rich	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , $H_{2} O$	NIST
SWY1	Na-montmorillonite-rich	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , $H_{2} O$ , ${Fe}_{2} O_{3}$ , MgO	CMS
GBW07313	Marine sediment	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , ${Na}_{2} O$ , MgO	BSI
SARM51	Stream sediment	${SiO}_{2}$ , ${Fe}_{2} O_{3}$ , ${Al}_{2} O_{3}$	BSI
STSD1	Stream sediment	${SiO}_{2}$ , ${CO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , $H_{2} O$ , CaO	CNR
GBW07108	Dolomite-limestone	CaO, ${CO}_{2}$ , ${SiO}_{2}$ , MgO, ${Al}_{2} O_{3}$	BSI
JDO1	Dolomite	${CO}_{2}$ , CaO, MgO	BSI
UNSAK	Aragonite	CaO, ${CO}_{2}$	BSI
GYPA	Gypsum	${SO}_{3}$ , CaO	BSI
GYPD	Gypsum	${SO}_{3}$ , CaO, ${SiO}_{2}$ , ${CO}_{2}$	BSI
MHC3828	Gypsum	${SO}_{3}$ , CaO, ${CO}_{2}$	MDD
MHC1356	Jarosite-bearing	${SiO}_{2}$ , ${Fe}_{2} O_{3}$ , $H_{2} O$	MDD
VZO106	Ferrinatrite-bearing	${SiO}_{2}$ , $H_{2} O$ , ${SO}_{3}$ , ${Fe}_{2} O_{3}$	MDD
VZO114	Metavoltine-bearing	${SiO}_{2}$ , ${SO}_{3}$ , CaO, $H_{2} O$ , ${Al}_{2} O_{3}$	MDD

Sample ID	Sample Typea	Major Elementsb ( $> 3 ox wt. %$ )	Sourcec
JA3	Andesite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, MgO, ${Na}_{2} O$	BSI
JB3	Basalt	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, MgO	BSI
BK2	Trachy-andesite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , $K_{2} O$ , ${Na}_{2} O$ , CaO	MDD
GBW07113	Rhyolite	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , $K_{2} O$ , ${Fe}_{2} O_{3}$	BSI
WMG	Picrobasalt	${SiO}_{2}$ , ${Fe}_{2} O_{3}$ , ${Al}_{2} O_{3}$ , CaO, ${TiO}_{2}$ , MgO, $H_{2} O$	MDD
UMPH	Trachyte	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , $K_{2} O$ , ${Na}_{2} O$	BSI
Moppin	Metamorphosed basalt	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${Fe}_{2} O_{3}$ , CaO, MgO	MDD
SGR1	Petroleum shale	${CO}_{2}$ , Si, CaO, ${Al}_{2} O_{3}$ , MgO, ${Fe}_{2} O_{3}$	USGS
NBS97A	Kaolinite-rich	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , $H_{2} O$	NIST
NBS88B	Dolomite-limestone	${CO}_{2}$ , CaO, MgO	NIST
GBW07316	Marine sediment	${SiO}_{2}$ , CaO, ${CO}_{2}$ , ${Fe}_{2} O_{3}$ , ${Na}_{2} O$	BSI
STSD4	Stream sediment	${SiO}_{2}$ , ${Al}_{2} O_{3}$ , ${CO}_{2}$ , ${Fe}_{2} O_{3}$	CNR
GYPB	Gypsum	${SO}_{3}$ , CaO, ${CO}_{2}$	BSI
MHC2319	Melanterite-bearing	${SiO}_{2}$ , ${SO}_{3}$ , $H_{2} O$ , ${Fe}_{2} O_{3}$	MDD

Class	LV	% Unique & Correct Class.	% Ambiguous Class.	Class (No.) of Ambiguously Classified/Misclassified Spectra
MHC1356	11	100	0	—
DH4912	8	100	0	—
UNSAK	21	100	0	—
GYPA	28	95	5	MHC3828 (2)
NBS98A	16	97.5	2.5	GBW07105 (1)
VZO106	8	100	0	—
UNSZK	18	95	5	BT2 (2)
JDO1	26	0	100	MO14 (40), MHC3828 (1)
VZO114	20	85	15	BHVO2 (3), Trond (3)
GBW07108	27	100	0	—
JR1	17	100	0	—
M6	22	95	5	BEN (1), Grano (1)
MHC3828	26	0	100	GYPD (40), JA2 (4), BEN (3), GYPA (2), BWQC1 (1)
GYPD	27	2.5	97.5	MHC3828 (36), BEN (6), GSR2 (4), GBW07105 (3), BCR2 (1)
NAU2	29	77.5	22.5	JB2 (9)
BCR2	29	0	100	AGV2 (40), BEN (9)
SARM51	23	100	—	—
GBW07313	26	95	5	SWY1 (2)
SWY1	12	87.5	12.5	Trond (5), BEN (1)
Trond	29	82.5	17.5	GBW07104 (7)
Grano	29	50	50	MO12 (10), BHVO2 (9), BWQC1 (2)
VH1	23	57.5	42.5	GBW07110 (17), BT2 (4), Trond (1)
BEN	30	60	40	BCR2 (16)
STSD1	28	97.5	2.5	SARM51 (1)
GBW07110	13	0	100	Cadillac (40), GBW07105 (1)
Cadillac	30	42.5	57.5	GBW07110 (23), BWQC1 (3)
VH49	13	80	20	MO14 (8)
JA2	10	95	5	GSR2 (1)
BIR1	8	100	—	—
AGV2	29	22.5	77.5	BCR2 (29), BT2 (2)
JB2	10	95	5	BCR2 (1), MSHA (1)
GBW07104	13	0	100	GSR2 (40), GBW07105 (1)
JA1	8	0	100	MSHA (40), JB2 (27)
GSR2	21	100	—	—
BT2	23	85	15	BWQC1 (6)
MSHA	15	95	5	GSR2 (2)
GBW07105	21	87.5	12.5	BHVO2 (5)
BHVO2	14	0	100	GBW07105 (40), GBW07104 (5), BWQC1 (3), Grano (2)
BWQC1	27	37.5	62.5	BHVO2 (11), GBW07104 (9), Cadillac (6), Grano (2)
MO14	12	0	100	MO12 (38), VH49 (20)
MO12	15	70	30	Grano (12)
Average	20	66	34

Class	% Unique & Correct Class.	% Ambiguous Classification	Class (No.) of Ambiguously Classified/Misclassified Spectra
MHC1356	100	0	—
DH4912	100	0	—
UNSAK	100	0	—
GYPA	75	25	MHC3828 (11), GYPD (8), VZO114 (6), BEN (2), UNSAK (1), NAU2 (1), GSR2 (1), Cadillac (1)
NBS98A	100	0	—
VZO106	99	1	BEN (1)
UNSZK	96	4	BT2 (4)
JDO1	0	100	MO14 (100), MHC3828 (5)
VZO114	85	15	Trond (13), BHVO2 (4)
GBW07108	100	0	—
JR1	99	1	SWY1 (1)
M6	92	8	Grano (8)
MHC3828	0	100	GYPD (65), JA2 (9), BEN (2), JDO1 (1), GSR2 (1), Cadillac (1)
GYPD	3	97	MHC3828 (91), GBW07108 (15), GSR2 (14), BEN (7), GBW07105 (7), GYPA (6), Trond (6), BCR2 (3)
NAU2	85	15	JB2 (15)
BCR2	0	100	AGV2 (100), BEN (22)
SARM51	100	0	—
GBW07313	92	8	SWY1 (8)
SWY1	81	19	Trond (18), BEN (2), GSR2 (1)
Trond	81	19	GBW07104 (17), SWY1 (2)
Grano	46	54	MO12 (30), BHVO2 (24), BWQC1 (5), BCR2 (2), M6 (2)
VH1	58	42	GBW07110 (42), BT2 (10)
BEN	73	27	BCR2 (27)
STSD1	98	2	JR1 (1), SARM51 (1)
GBW07110	1	99	Cadillac (99), GBW07105 (4)
Cadillac	45	55	GBW07110 (50), BWQC1 (18), JR1 (1)
VH49	79	21	MO14 (21)
JA2	91	9	GSR2 (9)
BIR1	38	62	MO14 (50), JA1 (19), BT2 (2), BEN (1)
AGV2	28	72	BCR2 (64), BT2 (9)
JB2	96	4	MSHA (3), BCR2 (2)
GBW07104	2	98	GSR2 (98), GBW07105 (3)
JA1	3	97	MSHA (97), JB2 (62)
GSR2	100	0	—
BT2	89	11	BWQC1 (11)
MSHA	92	8	GSR2 (8)
GBW07105	84	16	BHVO2 (16)
BHVO2	0	100	GBW07105 (100), GBW07104(17), BWQC1(8), Grano (1)
BWQC1	36	64	BHVO2 (34), GBW07104 (18), Cadillac (15), Grano (9), GBW07105 (5)
MO14	0	100	MO12 (94), VH49 (50)
MO12	66	34	Grano (32), GSR2 (1), MSHA (1)
Average	64	37

Class	% Unidentified	Class (No.) of Misclassified Spectra
JA3	27	GSR2 (66), JA2 (25), MSHA (3)
JB3	68	JB2 (32), MSHA (3)
BK2	0	AGV2 (100), JA2 (98), GBW07110 (75), VH1 (58), BCR2 (52), GBW07108 (27), BT2 (6), GBW07313 (1)
GBW07113	0	Cadillac (100), JR1 (100), GBW07110 (99)
WMG	0	BHVO2 (100), Grano (100), MO12 (27), BCR2 (24), BWQC1 (2)
UMPH	12	GBW07110 (80), Trond (54), Cadillac (18), VH1 (17), GBW07104 (14)
SGR1	0	BT2 (100), GYPD (100), SARM51 (98), Trond (97), BWQC1 (61), MHC3828 (46), VH1 (35), UNSZK (30), GSR2 (22)
NBS97A	0	NBS98A (100), UNSAK (14), SWY1 (5), UNSZK (3), BEN (3)
NBS88B	0	VH49 (100), BWQC1 (100), JDO1 (100), GBW07105 (95), UNSAK (67), BEN (66), MHC3828 (47)
GBW07316	0	GSR2 (100), GBW07313 (92), GYPD (58), BT2 (19), Trond (16)
STSD4	11	STSD1 (76), GYPD (20), BEN (5), GBW07105 (4), Trond (4), GBW07313 (3), Grano (2)
GYPB	0	GYPD (100), MHC3828 (100), GYPA (95), JDO1 (69), BWQC1 (10)
MHC2319	0	BEN (100), Trond (100), GYPD (100), MHC1356 (100), GBW07105 (99), JR1 (50), NAU2 (27), GSR2 (16), UNSAK (4), GBW07313 (2)
Moppin	100	—

		Training Dataset	Verification Dataset
Class	LV	% Correctly Classified	% Correctly Classified	% Misclass.	Class (No.) of Misclassified Spectra
MHC1356	3	100	100	0	—
DH4912	2	100	100	0	—
UNSAK	7	100	100	0	—
GYPA	21	100	100	0	—
NBS98A	6	100	100	0	—
VZO106	1	100	100	0	—
UNSZK	5	100	100	0	—
JDO1	3	100	100	0	—
VZO114	4	100	100	0	—
GBW07108	9	100	100	0	—
JR1	3	100	100	0	—
M6	3	100	100	0	—
MHC3828	24	100	100	0	—
GYPD	1	100	94	6	MHC3828 (6)
NAU2	2	100	100	0	—
BCR2	12	100	100	0	—
SARM51	4	100	99	1	NAU2 (1)
GBW07313	4	100	100	0	—
SWY1	4	100	100	0	—
Trond	5	100	100	0	—
Grano	12	100	98	2	M6 (2)
VH1	2	100	100	0	—
BEN	1	100	100	0	—
STSD1	1	100	100	0	—
GBW07110	2	100	100	0	—
Cadillac	1	100	100	0	—
VH49	1	100	99	1	GBW07104 (1)
JA2	1	100	100	0	—
BIR1	2	100	100	0	—
AGV2	2	100	99	1	BCR2 (1)
JB2	1	100	100	0	—
GBW07104	19	100	100	0	—
JA1	14	100	85	15	GBW07104 (12), JB2 (3)
GSR2	15	100	77	33	GBW07104 (16), JA1 (7)
BT2	6	100	81	19	GBW07104 (14), JA1 (3), GSR2 (2)
MSHA	8	100	83	17	JA1 (10), GBW7104 (5), GSR2 (2)
GBW07105	7	100	78	22	GBW07104 (20), GSR2 (2)
BHVO2	7	100	79	21	GBW07104 (19), JA1 (1), GSR2 (1)
BWQC1	1	100	36	64	GBW07104 (20), BHVO2 (2), JA1 (2), GSR2 (1)
MO14	2	100	90	10	GBW0710 (6), GSR2 (3), MSHA (1)
MO12	NA	100	72	28	GBW07104 (25), GSR2 (2), GBW07105 (1)
Average	6	100	95	5

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