Chromatof software version 4

Manufactured by Leco

ChromaTOF software, version 4.50, is a data processing and analysis tool for gas chromatography-mass spectrometry (GC-MS) applications. The software provides automated peak detection, deconvolution, and library matching capabilities to aid in the identification and quantification of compounds in complex samples.

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Lab products found in correlation

Pegasus 4d, by Leco (6 mentions) Mps autosampler, by Gerstel (4 mentions) Rxi 624sil, by Restek (3 mentions) Stabilwax secondary column, by Restek (2 mentions) Rxi 624sil ms, by Restek (1 mentions) Crossbond carbowax polyethylene glycol, by Restek (1 mentions) Agilent 6890 gc, by Agilent Technologies (1 mentions) Slb 5ms, by Merck Group (1 mentions) Agilent 7890 gc, by Agilent Technologies (1 mentions) Stabilwax, by Restek (1 mentions)

Close spelling variants of this product

ChromaTOF software 4.50 version ChromaTOF Version 4.42 ChromaTOF software ChromaTOF

8 protocols using chromatof software version 4

GC×GC-TOFMS Analysis of Complex Samples

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The GC×GC-TOFMS (Pegasus 4D, LECO Corporation, St. Joseph, MI) was equipped with a rail autosampler (MPS, Gerstel, Linthicum Heights, MD) and fitted with a two-dimensional column set consisting of a 60 m × 250 μm × 1.4 μm (length × internal diameter × film thickness) Rxi®−624Sil first column followed by a 1 m × 250 μm × 0.5 μm Stabilwax second column. Both columns were from Restek, Bellefonte, PA. The main oven containing column 1 was held at 35 °C for 0.5 minutes, and then ramped at 5.0 °C/min from 35 °C to 230 °C. The secondary oven containing column 2, and the quad-jet modulator (2 s modulation period, 0.5 s alternating hot and cold pulses), were heated in step with the primary oven with +5 °C and +25 °C offset relative to the primary oven, respectively. The helium carrier gas flow rate was 2 mL/min (constant flow mode). A splitless injection was used, with a 180 s desorption time. The inlet and transfer line temperatures were set to 270 °C and 250 °C, respectively. Mass spectra were acquired over the range of 30 to 500 m/z, with an acquisition rate of 200 spectra/s, and a detector voltage offset of 50 V, which serves to approximately double signal intensity relative to baseline detector voltage. Data acquisition and analysis was performed using ChromaTOF software, version 4.50 (LECO Corp.).

Rees C.A., Nordick K.V., Franchina F.A., Lewis A.E., Hirsch E.B, & Hill J.E. (2017). Volatile metabolic diversity of Klebsiella pneumoniae in nutrient-replete conditions. Metabolomics : Official journal of the Metabolomic Society, 13(2), 18.

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Comprehensive Metabolite Profiling with GC×GC-TOFMS

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The GC×GC-TOFMS (Pegasus 4D, LECO Corporation, St. Joseph, MI) was equipped with a rail autosampler (MPS, Gerstel, Linthicum Heights, MD) and fitted with a two-dimensional column set consisting of an Rxi-624Sil MS (60 m × 250 μm × 1.4 μm (length × internal diameter × film thickness); Restek Corporation, Bellefonte, PA) first column followed by a Stabilwax (Crossbond Carbowax polyethylene glycol; 1 m × 250 μm × 0.5 μm; Restek) second column. The primary oven ramped at 5.0 °C/min from 35 °C to 230 °C, with a 5 min hold at 230 °C. The secondary oven, and quad-jet modulator (2.0 s modulation period, 0.5 s alternating hot and cold pulses), were heated in step with the primary oven with +5 °C and +25 °C offsets, respectively. The helium carrier gas flow rate was 2 mL/min. A splitless injection was used, with a 180 s desorption time. The inlet and transfer line temperatures were set to 270 °C and 250 °C, respectively. Time-of-flight mass spectra were acquired over the range of 30 to 500 m/z, with an acquisition rate of 200 spectra/s, and a 70 eV electron ionization. Data acquisition and analysis were performed using ChromaTOF software, version 4.50 (LECO Corp.).

Rees C.A., Stefanuto P.H., Beattie S.R., Bultman K.M., Cramer R.A, & Hill J.E. (2017). Sniffing out the hypoxia volatile metabolic signature of Aspergillus fumigatus. Journal of breath research, 11(3), 036003.

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GC-MS Compound Identification Protocol

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Leco Corporation Chroma-TOF software (version 4.50) was used to obtain peak finding and mass spectral deconvolution at an S/N ratio of 100, with a minimum of three apexing peaks. Using the mass fragmentation patterns generated by the MS, together with their respective GC retention times, the identities of these peaks were determined by comparing them to commercially available NIST spectral libraries (mainlib, replib).

Ndlovu I.S., Silas E., Tshilwane S.I., Chaisi M., Vosloo A, & Mukaratirwa S. (2023). Preliminary insights on the metabolomics of Trichinella zimbabwensis infection in Sprague Dawley rats using GCxGC-TOF-MS (untargeted approach). Frontiers in Molecular Biosciences, 10, 1128542.

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Comprehensive Volatile Analysis by GC×GC-TOF MS

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The analyses of volatile molecules were carried out using a Pegasus 4D (LECO Corp., St. Joseph, MI, United States) GC×GC time-of-flight (TOF) MS instrument with an Agilent 6890 GC, and equipped with an MPS autosampler (Gerstel, Linthicum Heights, MD, United States). The first dimension column was an Rxi-624Sil (60 m × 250 μm × 1.4 μm (length × internal diameter × film thickness)) connected in series with a Stabilwax secondary column (1 m × 250 μm × 1.4 μm), both from Restek (Bellefonte, PA, USA). The carrier gas was helium, at a flow rate of 2 mL/min. The primary oven temperature program was 35°C (hold 1 min) ramped to 230°C at a rate of 3.5°C/min. The secondary oven and the thermal modulator were offset from the primary oven by +5°C and +25°C, respectively. A modulation period of 2.0 s (alternating 0.5 s hot and 0.5 s cold pulses) was used. The transfer line temperature was set at 250°C. A mass range of m/z 30 to 500 was collected at a rate of 200 spectra/s following a 2.5 min acquisition delay. The ion source was maintained at 200°C. Data acquisition and analysis were performed using ChromaTOF software, version 4.50 (LECO Corp).

Purcaro G., Rees C.A., Melvin J.A., Bomberger J.M, & Hill J.E. (2018). VOLATILE FINGERPRINTING OF PSEUDOMONAS AERUGINOSA AND RESPIRATORY SYNCYTIAL VIRUS INFECTION IN AN IN VITRO CYSTIC FIBROSIS CO-INFECTION MODEL. Journal of breath research, 12(4), 046001.

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GC-GC-ToF-MS Analysis of Complex Samples

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A Pegasus 4D (LECO Corporation®, St. Joseph, MI) GC×GC time-of-flight (ToF) MS instrument with an Agilent® 7890 GC, and equipped with an MPS autosampler (Gerstel®, Linthicum Heights, MD, USA), was used. The primary column was an SLB-5MS (30 m × 250 µm × 0.25 µm) connected in series with a Carbowax secondary column (1 m × 250 µm × 0.5 µm) from Supelco (Bellefonte, PA, USA). The carrier gas was helium, at a flow rate of 0.7 mL/min, corresponding to about 28 cm/s and 140 cm/s in first and second dimension, respectively. The primary oven temperature program was 45 °C (hold 1 min) ramped to 200 °C at a rate of 5 °C/min and then to 220 °C at 15 °C/min. A modulation period of 3 s (alternating 0.85 s hot and 0.65 s cold) was used. The transfer line temperature was set at 250 °C. A mass range of m/z 30 to 500 was collected at a rate of 100 spectra/s following a 2 min acquisition delay. The ion source was maintained at 200 °C. Data acquisition and analysis were performed using ChromaTOF software, version 4.50 (LECO Corp.).

Purcaro G., Stefanuto P.H., Franchina F.A., Beccaria M., Wieland-Alter W.F., Wright P.F, & Hill J.E. (2018). SPME-GC×GC-TOF MS FINGERPRINT OF VIRALLY-INFECTED CELL CULTURE: SAMPLE PREPARATION OPTIMIZATION AND DATA PROCESSING EVALUATION. Analytica chimica acta, 1027, 158-167.

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GC×GC-TOF MS Volatilome Analysis

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The TD tubes were desorbed into a Pegasus 4D (LECO Corporation, St. Joseph, MI) GC × GC-TOF MS instrument with an Agilent 7890 GC equipped with a TD unit, cooled injection system (CIS), and a Multi-Purpose Sampler (MPS) autosampler (Gerstel, Linthicum Heights, MD). The solvent venting time was 10 min (30 °C; 60 ml min⁻¹), cryofocusing time was 5 min (−100 °C), sample desorption time was 180 s, CIS temperature was 330 °C, and the injection mode was splitless. Chromatographic analysis was performed using an Rxi-624Sil (60 m × 250 μm × 1.4 μm) as the first dimension (1D)-GC column and a Stabilwax (1.5 m × 250 μm × 0.5 μm) as second dimension (2D)-GC column, both purchased from Restek (Bellefonte, PA, US). The modulation time was 2 s total and helium as the carrier gas (flowrate: 2 ml min⁻¹). TOF MS was employed as a detector, with the following parameters: electron impact at 70 eV; acquisition range: 30–500 mz⁻¹; acquisition rate: 200 spectra/s; and ion source temperature: 200 °C. Data acquisition and analysis was performed using ChromaTOF software, version 4.50 (LECO Corporation).

Beccaria M., Bobak C., Maitshotlo B., Mellors T.R., Purcaro G., Franchina F.A., Rees C.A., Nasir M., Black A, & Hill J.E. (2018). Exhaled human breath analysis in active pulmonary tuberculosis diagnostics by comprehensive gas chromatography-mass spectrometry and chemometric techniques. Journal of breath research, 13(1), 016005.

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Comprehensive GC×GC-TOF-MS Analysis of Complex Samples

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A Pegasus 4D (LECO Corporation, St. Joseph, MI) GC ×GC time-of-flight (TOF) MS instrument with an Agilent 6890N GC, and an MPS autosampler (Gerstel, Linthicum Heights, MD, USA) equipped with a cooled sampler tray (4 °C), was used. The primary column was an Rxi-624Sil (60 m ×250 μm ×1.4 μm) connected in series with a Stabilwax secondary column (1 m ×250 μm ×1.4 μm) from Restek (Bellefonte, PA, USA). The carrier gas was helium, at a flow rate of 2 ml min⁻¹. The primary oven temperature program was 35 °C (hold 1 min) ramped to 230 °C at a rate of 5 °C min⁻¹. The secondary oven and the thermal modulator were offset from the primary oven by +5 °C and +25 °C, respectively. A modulation period of 2.5 s (alternating 0.75 s hot and 0.5 s cold) was used. The transfer line temperature was set at 250 °C. A mass range of m/z 30 to 500 was collected at a rate of 200 spectra/s following a 3 min acquisition delay. The ion source was maintained at 200 °C. Data acquisition and analysis was performed using ChromaTOF software, version 4.50 (LECO Corp.).

Purcaro G., Rees C.A., Wieland-Alter W.F., Schneider M.J., Wang X., Stefanuto P.H., Wright P.F., Enelow R.I, & Hill J.E. (2018). Volatile fingerprinting of human respiratory viruses from cell culture. Journal of Breath Research, 12(2), 026015.

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GC-MS Peak Identification Using NIST Libraries

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Leco Corporation Chroma-TOF software (version 4.50) was used to obtain peak finding and mass spectral deconvolution at an S/N ratio of 100, with a minimum of 3 apexing peaks. Using the mass fragmentation patterns generated by the MS, together with their respective GC retention times, the identities of these peaks were determined by comparing them with commercially available NIST spectral libraries (mainlib and replib).

Ndlovu I.S., Tshilwane S.I., Vosloo A., Chaisi M, & Mukaratirwa S. (2023). Metabolomics of Type 2 Diabetes Mellitus in Sprague Dawley Rats—In Search of Potential Metabolic Biomarkers. International Journal of Molecular Sciences, 24(15), 12467.

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